50463 -OEChem-05072404063D 66 68 0 0 0 0 0 0 0999 V2000 4.0943 0.7255 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 1.5331 -1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 2.1474 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3290 0.7017 0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -3.6297 -0.6735 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -1.9745 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 -1.5521 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -3.2297 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -2.4044 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -4.2192 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -1.8172 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -1.1953 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -0.3740 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 -0.0182 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 0.3891 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -1.1469 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3640 0.0926 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 2.5507 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 0.2033 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -1.8723 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 0.8283 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 -1.2474 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 0.1028 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 0.0517 2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3960 0.8458 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 3.8046 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 2.8088 -2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 2.6536 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7005 0.1660 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 3.7965 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 1.2795 2.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 -2.9768 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -3.6842 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 -4.5942 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 -5.0853 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 -2.6369 -2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -1.1442 -2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 -1.5106 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 -0.0462 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -0.9394 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 2.2439 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 0.7581 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 -2.9247 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2682 -1.8233 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 -0.4986 3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 -0.4251 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7755 1.0630 3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 0.8549 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 0.3903 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4613 1.8926 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 3.5929 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 4.6104 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 4.1566 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 1.8997 -3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 3.5886 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 3.1178 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 3.0193 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 1.8929 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8374 -0.2844 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4637 -0.6053 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 4.2191 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 4.5885 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 3.4557 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1195 1.7479 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5069 2.0652 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5627 0.9007 3.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 40 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 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 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > 50463 > 1 > 2 34 16 32 1 33 29 11 38 17 5 22 28 8 18 21 36 31 25 6 37 30 40 35 20 9 39 3 23 7 13 27 15 14 26 4 10 24 19 12 > 30 1 -0.36 10 0.25 11 0.2 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.14 17 0.28 18 0.28 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 28 0.28 29 0.28 3 -0.36 38 0.15 39 0.15 4 -0.36 42 0.15 43 0.15 44 0.15 5 -0.7 6 -0.14 7 0.09 8 0.14 9 0.3 > 10.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 17 24 25 hydrophobe 3 18 26 27 hydrophobe 6 16 19 20 21 22 23 rings 6 5 6 7 8 9 10 rings 6 6 7 12 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000C51F00000002 > 107.4617 > 50.782 > 10190108 129 18192163602892817418 1100329 8 18192422185619428470 12422481 6 18049978045081516818 12633257 1 17821447988710233419 13140716 1 18264767847050176877 13583140 156 17822290129334630695 13627175 23 18188775079432158509 13782708 43 14057545827434431096 13965767 371 17907296550984456480 14341114 328 18336273430907159063 14950920 106 17749394823152411283 14955137 171 18186517709705571638 15475509 8 18411146840380872790 17818456 19 18267295624973452414 20739085 24 18115860807603365286 20764821 26 16319208659098627877 21756936 100 18200859777701054806 23559900 14 18055937419689435447 3493558 16 17982149426288580872 35225 105 16743449564224992725 392239 28 18271511074702083344 469060 322 18342181111188827427 > 609.51 11.96 4.68 2.31 2.14 0.02 0.45 -4.76 10.07 -0.55 -0.79 0.06 -0.9 -2.91 > 1275.532 > 347.4 > 2 5 10 $$$$