54656361 -OEChem-04192410123D 62 65 0 1 0 0 0 0 0999 V2000 -3.4813 -1.6181 -1.5538 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 1.9963 -0.9302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 -1.1936 -0.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 -1.4810 2.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 2.6561 -1.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 -0.6671 -2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 0.0799 1.9569 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 1.3404 -0.2238 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -0.4173 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 1.2290 1.0265 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1696 0.8544 -0.1653 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2451 2.4711 1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 3.5854 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 3.0832 -0.2069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5121 -0.0541 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 2.7306 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 -0.7191 1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 -0.2022 2.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 -0.7085 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 2.2601 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 -0.9668 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 -0.5330 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 -1.0580 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 -0.6001 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 -0.8639 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 0.7275 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 -0.6306 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9831 -1.7436 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0094 -0.7634 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6106 -0.4612 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 -2.9894 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3993 -2.0094 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9734 -0.2109 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5810 -3.1224 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 1.5211 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 0.3350 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 2.8278 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 2.2330 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 4.4279 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 3.9489 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 3.8883 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -0.4280 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 0.5352 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 3.6074 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 1.9491 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 0.5133 3.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 -1.2105 3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 -0.1267 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -0.3455 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 -1.2794 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3874 1.1357 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -0.9405 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 0.6784 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2771 1.4095 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -0.2318 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6582 0.0933 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7465 -3.8665 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3397 -2.1130 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1853 -0.9586 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0051 0.7886 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7370 -0.2792 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8846 -4.0924 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 30 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 51 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 54656361 > 1.2 > 1 118 91 35 100 116 63 80 49 71 46 88 137 56 125 42 140 82 128 81 103 7 66 84 124 72 3 129 22 134 111 26 115 33 74 120 29 138 67 11 12 87 110 130 86 101 23 68 39 90 109 113 135 75 108 18 126 21 55 69 54 106 25 79 48 141 41 65 107 99 119 31 52 127 14 59 83 50 44 112 122 89 10 30 57 70 6 139 133 62 97 28 92 58 76 53 94 93 19 2 4 117 34 13 73 37 95 17 132 98 51 43 114 96 36 38 121 104 61 64 131 27 16 105 77 40 32 15 47 123 20 85 8 24 102 78 60 45 136 5 9 > 41 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.44 27 -0.14 28 0.18 29 -0.15 3 -0.36 30 0.57 31 -0.15 32 -0.15 33 0.06 34 -0.15 4 -0.57 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.15 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 62 0.15 7 -0.66 8 -0.73 9 -0.55 > 8.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 21 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 27 28 29 31 32 34 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 0341FD6900000001 > 110.3597 > 50.749 > 10076449 9 17704075105613058790 10169797 241 18269539671669659530 10462674 296 17770202066922802343 10577160 103 18115035237579831584 10794284 68 14045473253959288754 10928967 22 18187638155352387827 11135609 12 18272652372535978737 11146851 88 11169917190532578863 11421498 54 17894901906802207323 11455722 242 18335976511502715930 117089 54 18191029109226459531 12107183 9 12535340203658951744 1361 4 18340206267930745006 1361 87 17677613237205156979 13631057 29 18333450932612868581 13673619 4 17632295674936903808 13690498 29 18333444340418526149 13726171 33 18192712250405065913 13782708 43 17845935100946446886 13947920 75 18187083949055406530 14767858 380 17603305951068824264 15021287 119 13182730459823657154 15064986 266 17131282255897513948 15274700 256 18336262432181735882 15361156 5 17988631962120305309 15419008 47 17989205945042161777 15461852 350 18335710412756351566 15669420 48 12973891429743200105 15721738 202 17988644125092673632 17138139 8 17894624872969075371 18335252 98 18201723934159000126 18608769 82 18131067122145059758 19611394 137 18343303686674677910 20567600 254 11242245273120574383 20737093 207 17895460438126377642 20775530 9 18335971065626148053 21033648 29 17346020217996793907 21223535 225 13696135234298035303 21344244 246 18189904282602492180 21781051 124 17917707964712824862 21792961 116 17418094266397343870 21927370 108 16558478496331781688 22440779 20 16845289376343089881 2747138 104 18131627877080568760 3388396 114 12468900036725264567 3525247 94 18261670386786067842 3552219 110 18335993037946183644 4330586 98 17096662087413038763 484989 97 18413389860812172440 54039377 194 18261398875463180831 6009941 240 17560246808599978545 6673363 416 18341059562701754892 6823239 73 18338503223514232785 999808 66 17275106111028531988 > 657.28 20.57 3.43 2.09 12.74 2.45 1.21 -16.15 -6.01 -6.03 0 1.42 -0.14 1.67 > 1395.187 > 362.7 > 2 5 10 $$$$