5282348 -OEChem-05102423503D 72 73 0 1 0 0 0 0 0999 V2000 -1.7669 -2.2249 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 1.5483 -1.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -2.7948 0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6508 -3.0803 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -1.8673 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -1.8195 -1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 -1.0735 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -4.1248 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -1.3095 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 -2.4513 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -0.1016 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -0.6068 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 -1.5208 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 0.6049 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 0.3495 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 0.2038 -3.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 -0.8562 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 -1.3671 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3774 -0.4388 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -2.1906 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3359 0.9323 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 1.7508 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 2.2439 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 3.0871 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 2.4115 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 1.9963 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 3.2504 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 3.1642 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 2.2147 2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 4.0702 1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -3.5677 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 -3.7921 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -0.8732 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 -1.6950 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -1.1711 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 -2.1210 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -3.9590 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 -4.7279 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -4.7297 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 -2.6229 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.4002 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 -0.9338 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 0.8997 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 0.3277 -3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 1.1358 -3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -0.6041 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 -1.8909 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -0.6689 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 -0.2033 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 -0.9171 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 -0.2971 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -1.5670 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -2.5866 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 -3.0601 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 0.7861 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 1.4931 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2307 1.9328 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 1.9704 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 4.0633 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 3.2910 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 1.4117 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 2.2592 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 2.7937 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.9927 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 1.0478 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 3.9971 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 2.7704 3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 1.6215 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 1.5203 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 3.4768 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 4.6853 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 4.7462 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 2 57 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 2 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 5282348 > 1.4 > 1 109 33 3 103 25 88 4 91 27 63 92 20 50 38 94 78 44 21 37 64 14 28 48 99 12 105 9 10 77 6 76 29 75 15 39 17 5 55 98 13 83 62 86 96 74 54 72 30 93 2 47 49 68 41 66 36 97 95 73 85 57 51 11 58 101 42 46 89 45 59 107 65 104 80 71 82 32 67 31 22 106 60 34 43 56 26 87 8 52 18 69 81 7 102 61 23 108 16 90 79 40 84 24 19 35 53 100 70 > 32 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 -0.29 14 0.08 15 -0.15 16 0.14 17 0.14 18 -0.28 19 0.14 2 -0.53 20 0.14 21 0.14 22 -0.29 23 -0.28 24 0.14 25 0.14 26 0.14 27 -0.29 28 -0.28 29 0.14 3 0.28 30 0.14 42 0.15 43 0.15 57 0.45 58 0.15 6 0.14 66 0.15 7 -0.14 9 0.08 > 9.8 > 9 1 1 acceptor 1 2 donor 1 20 hydrophobe 1 26 hydrophobe 3 28 29 30 hydrophobe 4 18 19 21 22 hydrophobe 4 23 24 25 27 hydrophobe 6 1 3 4 6 7 9 rings 6 7 9 11 12 14 15 rings > 30 > 1 > 0 > 2 > 0 > 0 > 1 > 9 > 00509A2C00000001 > 63.742 > 45.712 > 10871710 139 18128250087054613297 11513181 2 17916306030988028326 12156800 1 17622209742826713445 12422481 6 17912116908797564321 12788726 201 18060146435509609032 13122387 1 17833829366102216208 13165054 235 17766819655971238925 1361 2 16102457937907439500 14251757 17 17968084322646726796 14840074 17 18130514050205118529 20567600 299 18126844026842424632 20764821 26 17907298011436958536 23227448 37 18335420235316802614 25265897 201 16913098667846256874 3027735 51 18341899541322220929 338550 245 18336561421217889224 354706 35 17401735993337698180 469060 322 17023485052729244206 5081480 168 17985571995374097046 508706 21 17822561823980127558 7226269 152 18269833267656534600 > 605.65 9.47 5.25 2.31 8.2 1.33 -0.7 0.85 -1.35 0.34 2.06 -2.43 0.49 -0.61 > 1231.986 > 353.7 > 2 5 10 $$$$