855567 -OEChem-03282404123D 42 44 0 0 0 0 0 0 0999 V2000 -2.6481 -1.3878 1.6605 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 0.2155 -0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 1.3692 1.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1089 2.2051 0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 0.2019 -0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -0.4748 1.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -1.0206 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -1.9760 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 -0.3427 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 -1.8411 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 -0.0476 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -0.8697 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2157 0.6087 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -2.8567 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 -1.2782 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 0.4777 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 1.1142 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -4.2973 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 0.3428 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5762 2.7362 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 0.8607 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 4.2367 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 2.0238 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -2.3762 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -1.3830 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -2.4734 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 -2.8567 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 1.0107 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1258 0.6797 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 2.0668 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -4.7303 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 -4.9139 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 -4.3612 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 2.5711 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 0.4237 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 0.9421 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 4.6845 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 4.7218 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 4.4580 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 2.4900 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 0.9707 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 2.0597 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 21 2 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 855567 > 0.8 > 1 47 48 86 71 85 55 54 91 112 50 103 84 53 78 16 66 3 42 73 104 77 10 22 4 99 108 34 17 14 46 76 8 83 39 95 30 51 21 79 31 105 100 36 6 25 62 27 70 7 101 82 61 93 9 18 107 57 72 19 28 23 60 40 92 96 59 33 58 35 67 98 52 102 45 113 15 2 65 49 75 68 69 44 56 24 88 38 89 41 26 64 106 43 13 81 63 29 32 80 90 20 87 74 111 109 11 12 5 94 37 97 110 > 22 1 -0.33 10 -0.15 11 0.08 12 -0.15 13 0.08 14 0.14 15 0.41 16 -0.15 17 0.56 19 0.29 2 -0.36 20 0.28 21 0.66 24 0.15 25 0.15 28 0.15 3 -0.36 4 -0.43 5 -0.57 6 -0.62 8 -0.14 9 0.31 > 6.6 > 9 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 3 20 22 23 hydrophobe 5 2 3 11 13 17 rings 6 6 7 8 9 10 15 rings 6 7 9 11 12 13 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000D0E0F00000001 > 56.1026 > 45.858 > 10165383 225 18200891590433548225 10498660 4 18264197033455287549 11045515 52 17831566944729264047 11221954 11 17973724671447840121 11595378 159 18114454643404269586 11833330 49 18122901190619126303 12403814 3 18339372979734351451 12596602 18 16298961955953855080 12730499 353 18126016966591606401 13583140 156 18333734645425933250 13965767 371 16447567300193459749 13994607 96 17894631478528438989 15961568 22 17761200412613186352 17349148 13 17203042959888888170 17357779 13 17700112581565650735 17492 54 18190433075091386847 21033648 29 18343301435927608192 23227448 37 18340768268395271748 23557571 272 18115610200250337843 238 59 17838881647748962173 3524813 1 18413392037891236369 469060 322 18194129735873600091 621550 34 18122646972063526059 633830 44 17344644638064789441 6442390 28 18340489950609485095 7808743 9 18410009962031771036 81228 2 18196932399544635243 9862522 239 18335697213251108208 9925002 15 18050581930156765223 > 448.72 8.03 4.13 1.52 9.47 0.48 0.34 4.19 0.57 -5.6 -2.03 -0.49 -0.07 1.01 > 951.627 > 255.6 > 2 5 10 $$$$