46937236 -OEChem-05042407423D 55 58 0 1 0 0 0 0 0999 V2000 -3.5292 0.1736 -2.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 0.1363 -2.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 -0.2745 -0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 0.3009 -1.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 1.0888 -2.3951 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 1.1152 -2.2676 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 0.5590 1.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2307 -0.3170 2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 -1.2789 2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 -2.1024 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 -1.2131 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 1.6484 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 0.0958 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 2.5418 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 0.0756 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 0.2927 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 -0.2563 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 1.1843 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -1.3418 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 1.2218 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -1.4987 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 2.1277 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -2.4395 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 2.2030 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -2.7532 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 3.1089 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -3.6940 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 3.1465 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 -3.8508 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 1.0707 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 0.3065 3.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 -0.9084 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3480 -0.7221 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 -1.9474 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -2.7356 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 -2.7715 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -1.8351 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 -0.6350 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 1.2264 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1566 2.2617 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 2.8784 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 3.4358 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6895 2.0536 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 -0.9592 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 1.0000 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 0.4980 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 -0.6807 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 2.1301 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 -2.3426 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 2.2323 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 -2.8776 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 3.8427 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 -4.5496 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 3.9101 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 -4.8282 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 1 0 0 0 0 2 45 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 46937236 > 1 > 1 124 83 50 117 120 58 77 85 8 98 56 22 47 39 29 101 92 88 75 103 13 112 97 27 37 51 48 78 62 73 72 5 80 2 70 14 4 76 20 102 60 41 96 87 31 24 6 69 61 49 59 17 10 99 114 26 19 109 43 115 36 113 74 93 45 71 40 64 53 90 108 110 16 21 44 116 35 122 89 23 66 82 11 95 33 121 94 32 107 84 25 38 86 63 91 123 55 28 79 106 111 65 100 52 104 68 34 67 118 30 3 12 7 15 42 105 46 9 54 119 57 81 18 > 36 1 -0.57 11 0.3 13 0.64 15 0.75 16 0.05 17 -0.3 18 -0.14 19 -0.14 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 4 0.56 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.23 7 0.3 > 7.2 > 8 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 5 4 5 6 16 17 rings 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 7 8 9 10 11 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02CC349400000001 > 92.6627 > 40.597 > 10794284 68 17484554177970872520 10928967 22 17459485363786343107 11007060 377 17840005666782499600 11370993 144 18263926549294352361 11421498 54 18120406269907776516 11578080 2 18261387802383767181 12128747 34 18191870029008973573 12160290 23 15720781404408665005 12549972 3 18116142282068314661 12596602 18 17845378911150281619 12633257 1 18056210063896834905 12788726 201 17258492250110333338 12892183 10 18411142454628497357 13224815 77 17967254199994477391 13533116 47 18409452466976719115 13583140 156 18343590633476932713 14178342 30 18190465054516227519 15142526 21 17699282480119186608 15475509 84 17908427957092360664 17809404 112 17531510066964243183 17913733 40 18340474686369620458 17974551 9 18119547448357901785 19315092 285 18126254610974133903 21421861 104 18269833117300725560 21796203 349 18269005185014128170 21864079 5 17918276454482597373 23559900 14 17604138216978560382 25222932 49 17772198767528162339 392239 28 18126566957911283907 469060 322 17682097109198391327 58260988 521 18187080707167137362 6371380 46 17755577144996768445 6823239 73 17168154403165945026 7288768 16 17481691371182396896 7808743 9 15338571542998417537 > 565.14 10.43 4.14 2.4 8.39 1.56 -0.41 -0.91 4.31 -5.59 1.95 1.35 -0.14 1.71 > 1216.305 > 308.6 > 2 5 10 $$$$