46368516 -OEChem-04252405243D 61 64 0 0 0 0 0 0 0999 V2000 -2.4692 1.6274 -1.7770 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 -1.8874 -2.8219 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 1.3830 -0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 0.7824 -2.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 2.9097 -1.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 1.7889 0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -2.2710 -2.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -2.4528 -3.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -2.6176 2.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -3.0583 2.7694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 0.3442 -2.5614 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 -0.1904 -2.8347 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 1.8349 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 2.8854 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 0.6963 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 2.6534 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 1.1426 -1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 2.2439 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 2.4237 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 1.3575 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3059 -0.6979 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 3.7312 1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 -0.7699 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7585 0.6243 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 -1.4309 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 3.2689 1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 3.9213 2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 -2.2368 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -2.2916 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 -2.4574 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 -1.5537 2.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8826 -2.5669 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 -2.7877 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -2.7328 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 2.0359 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -2.3803 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -3.2714 3.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 3.1787 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 2.4418 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 -1.2287 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 4.2484 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3224 1.1509 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 -2.5168 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 3.4661 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 4.5798 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 0.3603 -2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -2.1022 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -2.4338 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4576 -1.8042 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 -2.4815 2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 -0.9885 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -2.9145 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4038 3.0880 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 1.6833 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8838 1.4508 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 -3.1442 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 -1.3638 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -2.4616 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 -2.3749 2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -4.1555 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -3.4713 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 6 35 1 0 0 0 0 9 32 1 0 0 0 0 9 36 1 0 0 0 0 10 33 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 46 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 38 1 0 0 0 0 18 19 1 0 0 0 0 19 26 2 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 27 2 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 34 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > 46368516 > 1 > 6 65 45 87 90 112 27 81 86 102 114 71 108 57 75 59 82 55 110 93 79 88 18 105 8 109 91 24 61 68 2 94 66 103 13 97 51 1 43 92 56 84 115 85 14 19 36 40 21 5 74 50 101 54 116 4 72 107 3 83 7 23 63 89 104 98 10 78 73 64 12 30 67 9 16 106 28 29 95 76 17 113 49 42 44 37 80 62 11 100 60 41 31 69 46 47 111 15 96 38 39 58 77 25 35 33 70 53 22 48 99 20 34 26 52 32 > 48 1 1.33 10 -0.36 11 -0.43 12 -0.58 14 0.03 15 -0.01 16 -0.18 17 0.59 18 0.08 19 0.08 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.23 30 -0.15 31 0.14 32 0.08 33 0.08 34 -0.15 35 0.28 36 0.28 37 0.28 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.15 48 0.15 5 -0.65 52 0.15 6 -0.36 7 -0.65 8 -0.65 9 -0.36 > 8 > 12 1 10 acceptor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 14 18 19 22 26 27 rings 6 15 20 21 23 24 25 rings 6 28 29 30 32 33 34 rings 6 3 13 14 16 17 18 rings > 37 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 02C3870400000006 > 111.4056 > 60.97 > 10305334 12 16186277432981691880 10675989 125 15886276355484644444 11007060 377 17767938168238977832 11578080 2 17896592878170938485 12156800 1 17534366679845798482 12788726 201 17334223321218730773 13383668 90 15793118283237817848 13636023 51 18042389266833568524 13965767 371 16327979411887330930 14020679 6 17982724470711723272 17974551 9 17902508521632332226 20764821 26 18116148879190556537 238918 7 18123482836332825747 24941158 1 17341578267786852979 35225 105 17120531488213434033 392239 28 18191290599128803442 42626532 9 17337613154037461446 469060 322 15145980085544655392 5265222 85 18044096985018134084 56638632 33 16450070870905277010 86090 222 18118144647825580659 > 712.23 8.04 5.65 3.65 5.93 0.78 1.53 1.14 -4.64 -4.23 -2.86 -0.43 -2.2 3.12 > 1519.945 > 396.6 > 2 5 10 $$$$