395 lines
8.5 KiB
Plaintext
395 lines
8.5 KiB
Plaintext
135398744
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-OEChem-06122408573D
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63 66 0 0 0 0 0 0 0999 V2000
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-3.6872 0.6690 -2.0317 S 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4666 1.8447 -2.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1908 -0.2055 -3.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9154 2.4190 1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8723 -3.4174 0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5391 -0.2671 -0.8781 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4131 -1.5557 1.5393 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.9847 -1.3374 0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.4989 -2.2359 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.2969 0.4762 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.4113 -1.3661 -0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2243 0.5066 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7935 -1.4306 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1559 -0.4193 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7526 -2.3191 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3107 1.1852 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3036 -2.4195 2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1533 0.4078 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0658 0.8166 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3806 2.3717 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1358 2.0030 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1587 -0.0264 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2932 2.7804 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3582 -0.4282 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2450 -1.7109 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6994 -0.2536 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3597 0.9428 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0151 -2.2766 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1752 1.7146 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9189 -3.5668 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3127 2.2351 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6803 2.5748 2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9634 2.2886 3.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8239 1.3107 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4909 0.9482 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9937 -1.0950 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3553 -2.0213 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6197 0.1594 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9622 -0.7714 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4961 -2.7560 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1780 -3.1463 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7619 -1.8599 3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7409 -3.2421 2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1041 -2.8475 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0893 -0.5162 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2718 2.9926 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3599 3.7107 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0329 0.6514 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6181 1.6177 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0583 -1.6288 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9667 1.0753 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6682 2.5623 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3553 -4.2851 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9887 -3.6808 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7184 -3.7087 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4843 2.8431 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8988 1.4202 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9132 2.8621 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3571 3.6034 2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1007 1.8871 2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7611 2.9629 3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8218 2.4081 4.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3074 1.2685 3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0 0 0 0
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1 3 2 0 0 0 0
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1 6 1 0 0 0 0
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1 16 1 0 0 0 0
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4 21 1 0 0 0 0
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4 32 1 0 0 0 0
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5 28 2 0 0 0 0
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6 12 1 0 0 0 0
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6 13 1 0 0 0 0
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7 14 1 0 0 0 0
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7 15 1 0 0 0 0
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7 17 1 0 0 0 0
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8 22 1 0 0 0 0
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8 28 1 0 0 0 0
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8 50 1 0 0 0 0
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9 11 1 0 0 0 0
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9 25 1 0 0 0 0
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9 30 1 0 0 0 0
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10 22 2 0 0 0 0
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10 24 1 0 0 0 0
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11 26 2 0 0 0 0
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12 14 1 0 0 0 0
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12 34 1 0 0 0 0
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12 35 1 0 0 0 0
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13 15 1 0 0 0 0
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13 36 1 0 0 0 0
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13 37 1 0 0 0 0
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14 38 1 0 0 0 0
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14 39 1 0 0 0 0
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15 40 1 0 0 0 0
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15 41 1 0 0 0 0
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16 18 2 0 0 0 0
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16 20 1 0 0 0 0
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17 42 1 0 0 0 0
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17 43 1 0 0 0 0
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17 44 1 0 0 0 0
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18 19 1 0 0 0 0
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18 45 1 0 0 0 0
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19 21 2 0 0 0 0
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19 22 1 0 0 0 0
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20 23 2 0 0 0 0
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20 46 1 0 0 0 0
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21 23 1 0 0 0 0
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23 47 1 0 0 0 0
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24 25 2 0 0 0 0
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24 26 1 0 0 0 0
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25 28 1 0 0 0 0
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26 27 1 0 0 0 0
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27 29 1 0 0 0 0
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27 48 1 0 0 0 0
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27 49 1 0 0 0 0
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29 31 1 0 0 0 0
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29 51 1 0 0 0 0
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29 52 1 0 0 0 0
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30 53 1 0 0 0 0
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30 54 1 0 0 0 0
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30 55 1 0 0 0 0
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31 56 1 0 0 0 0
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31 57 1 0 0 0 0
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31 58 1 0 0 0 0
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32 33 1 0 0 0 0
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32 59 1 0 0 0 0
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32 60 1 0 0 0 0
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33 61 1 0 0 0 0
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33 62 1 0 0 0 0
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33 63 1 0 0 0 0
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M END
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> <PUBCHEM_COMPOUND_CID>
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135398744
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> <PUBCHEM_CONFORMER_RMSD>
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1
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> <PUBCHEM_CONFORMER_DIVERSEORDER>
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1
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29
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34
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17
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48
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63
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69
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60
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74
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56
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64
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47
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52
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49
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97
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89
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80
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24
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19
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84
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54
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73
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62
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98
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95
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36
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41
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83
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91
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22
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94
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75
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39
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70
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86
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65
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50
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85
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33
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51
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40
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82
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71
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38
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87
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46
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43
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21
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20
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66
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27
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88
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37
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10
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23
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30
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68
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78
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58
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28
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90
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92
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44
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18
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53
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55
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79
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72
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61
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26
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96
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42
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16
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59
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76
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81
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2
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93
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45
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67
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31
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13
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14
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15
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35
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9
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12
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8
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4
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5
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57
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32
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11
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25
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77
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3
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6
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7
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> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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34
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1 1.45
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10 -0.57
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11 -0.71
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12 0.36
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13 0.36
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14 0.27
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15 0.27
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16 -0.01
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17 0.27
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18 -0.15
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19 0.09
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2 -0.65
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20 -0.15
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21 0.08
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22 0.42
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23 -0.15
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24 0.12
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25 -0.24
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26 0.11
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27 0.18
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28 0.71
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3 -0.65
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30 0.26
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32 0.28
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4 -0.36
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45 0.15
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46 0.15
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47 0.15
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5 -0.57
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50 0.37
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6 -0.85
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7 -0.81
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8 -0.49
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9 0.31
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> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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8.2
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> <PUBCHEM_PHARMACOPHORE_FEATURES>
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12
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1 11 acceptor
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1 2 acceptor
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1 3 acceptor
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1 31 hydrophobe
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1 4 acceptor
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1 5 acceptor
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1 7 cation
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1 8 donor
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5 9 11 24 25 26 rings
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6 16 18 19 20 21 23 rings
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6 6 7 12 13 14 15 rings
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6 8 10 22 24 25 28 rings
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> <PUBCHEM_HEAVY_ATOM_COUNT>
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33
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> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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0
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> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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0
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> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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0
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> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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0
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> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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0
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> <PUBCHEM_COMPONENT_COUNT>
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1
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> <PUBCHEM_CACTVS_TAUTO_COUNT>
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-1
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> <PUBCHEM_CONFORMER_ID>
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0812055800000001
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> <PUBCHEM_MMFF94_ENERGY>
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67.9866
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> <PUBCHEM_FEATURE_SELFOVERLAP>
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61.031
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> <PUBCHEM_SHAPE_FINGERPRINT>
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10794284 68 17201391578833120744
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11135609 12 18187087303941907297
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11578080 2 17834355014371057220
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117089 54 17461465760817505787
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12553582 1 18059561456720836463
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12633257 1 16845574236307429629
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12788726 201 17843396280799182017
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13009979 54 17769369427798998346
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13103583 49 18130525088872507843
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13402501 40 18187654634720026123
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14251758 9 9583524222133627980
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14787075 74 18343866636718016768
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14840074 17 17846500344084869551
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14955137 171 17489320688624260309
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15064986 266 18188492359569319821
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15082195 135 17314254261944823638
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15406563 190 17676200274020141381
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15537594 2 18201717370689017991
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16994733 274 15266492002236770688
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1813 80 16630231542264519668
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19319366 153 18339911672050296646
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20429585 67 18411704321838846488
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21033650 10 15286767876456396540
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21796203 349 17988935469556135418
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22149856 69 18261974993363981681
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22393880 68 17459466658865593094
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23559900 14 18260822726959377165
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314194 84 18130497570109629230
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329604 57 18408608032791890982
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3737641 26 18410301280878416675
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437795 51 18200036269224335144
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484989 97 18335149678753425066
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5104073 3 18339641131833000448
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6086070 43 16773503435382866337
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6328613 192 14333415579080124226
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6371380 46 18268705010240038017
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> <PUBCHEM_SHAPE_MULTIPOLES>
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629.61
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15.29
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3.83
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2.3
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3.4
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1.32
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0.73
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6.45
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0.22
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-2.57
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2.1
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2.19
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-1.34
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2.77
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> <PUBCHEM_SHAPE_SELFOVERLAP>
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1326.986
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> <PUBCHEM_SHAPE_VOLUME>
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358.4
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> <PUBCHEM_COORDINATE_TYPE>
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2
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5
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10
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$$$$
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