60193866 -OEChem-04162401163D 68 72 0 1 0 0 0 0 0999 V2000 0.9872 3.9384 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 0.0064 -1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3694 0.7451 -1.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -6.2727 0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 1.7738 -0.3683 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 1.2743 -0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -1.8171 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 0.3356 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 1.5585 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -0.8163 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 0.7027 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -0.0277 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 0.6712 -0.3689 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8474 -0.6180 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 1.7102 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 1.0218 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 3.1734 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -2.2038 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 3.0085 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 4.5843 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 3.2387 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 -2.8013 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 4.2460 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 0.7218 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 -3.0188 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 1.1137 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -4.1625 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 -4.3813 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2573 1.4139 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -4.9443 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7595 1.1940 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4289 1.4209 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 -6.7896 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 1.3878 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 2.4749 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 1.0897 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -0.2069 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 -0.9785 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 -0.1763 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 0.7499 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 2.6938 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 1.8465 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 0.6789 -2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 1.9738 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 2.4482 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 4.7771 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 5.4102 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 3.6737 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 2.3225 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 -1.9574 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 3.7786 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5385 5.0660 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 1.7465 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 0.2709 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -2.6070 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -4.5372 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -4.9987 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 2.4543 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8131 0.7490 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 0.0500 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2166 1.8663 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9830 0.1705 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0315 0.7342 2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5077 1.2539 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2669 2.4459 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -6.6989 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 -6.3395 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -7.8597 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 24 1 0 0 0 0 2 60 1 0 0 0 0 3 26 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 60193866 > 1 > 1 25 33 31 5 22 18 21 12 19 24 28 13 10 20 29 9 6 7 30 8 17 11 14 27 26 4 15 23 16 34 3 2 32 > 30 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 0.3 16 0.3 17 0.05 19 0.58 2 -0.68 22 -0.15 24 0.28 25 -0.15 26 0.57 27 -0.15 28 -0.15 29 0.06 3 -0.57 30 0.08 33 0.28 4 -0.36 5 -0.66 50 0.27 55 0.15 56 0.15 57 0.15 6 -0.66 60 0.4 7 0.03 8 0.18 9 0.3 > 9.4 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 4 17 20 21 23 rings 5 7 10 14 18 22 rings 6 18 22 25 27 28 30 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C4A00000001 > 83.2973 > 66.148 > 10165383 225 18261128373764077716 10190108 129 18193862378359594897 1100329 8 18410846660378807074 11014199 57 17256811088051930350 11578080 2 18194412314772865556 12342043 65 17679320576819806737 12788726 201 17621574525706317703 13140716 1 18410282645004139820 13540713 4 17841448221911752108 13692114 37 18263085590624628171 13726171 33 17758968400041388236 13955234 65 18339081489025379065 140371 6 16752960936816219758 14955137 171 18193267503993078538 15775530 1 17981056524414486892 15927050 60 18341610489943864534 16114785 44 18053102010681429859 17980427 26 18269816684297104061 19319366 153 18343294882229292725 21033648 29 18266469882518854281 21796203 349 17907037088195530387 22182313 1 17625553650620665700 23558518 356 18053096508463983100 23559900 14 17975962177905562077 23845131 108 18337950216124946481 244849 19 17699590326722946884 2747138 104 17545030507890556314 3178227 256 18337679624426766712 4058900 60 18412547625973178249 4408954 87 17838360797540626715 4409770 3 17397232385030481663 653340 110 17978510059172849979 6695519 79 18339096977004613649 6697151 62 17614819848668833973 79837 15 18050557740547844425 86090 222 17388283177399942531 9658208 31 18267037235045434076 9777508 108 18122347053621630624 9896288 288 15817350144697152523 > 640.7 10.86 8.91 1.53 19.79 17.26 -0.19 -16.45 4.13 -9.69 5.34 0.74 -0.94 0.79 > 1373.435 > 351.8 > 2 5 10 $$$$