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