443210 -OEChem-05062416153D 62 64 0 1 0 0 0 0 0999 V2000 -2.3963 -1.8806 -1.4706 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.1944 -3.6742 -0.7015 P 0 0 2 0 0 0 0 0 0 0 0 0 3.3341 -1.4791 0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 0.7635 0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -1.5226 3.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -0.4092 -0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3008 2.1278 1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 3.8946 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8914 -0.6282 0.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -3.2587 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 2.9764 2.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 -2.2465 -0.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 -2.8657 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 2.3894 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -4.2748 0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 -1.9970 -2.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -4.5666 -1.9058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 3.0965 -3.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 0.7539 -0.2183 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 2.7296 -1.5218 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -1.2582 2.7455 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6613 -2.1663 1.5280 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8178 0.1242 2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -0.1172 0.8392 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2265 1.6857 0.7929 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0460 2.6398 0.9855 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8381 0.2634 1.1916 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7721 2.0850 0.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5318 -0.1732 0.5264 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2230 -2.4172 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 2.9415 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 0.3646 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 1.9812 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 1.0834 -2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 2.3893 -2.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 0.6458 -2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -1.3763 3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -3.1198 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3247 0.8651 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 0.4846 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 -0.0065 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 1.7164 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 2.8096 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 0.2241 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 2.0591 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 -1.1126 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -2.9242 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 -1.4906 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 3.9634 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 2.5038 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -2.4342 3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 2.0957 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5051 3.7618 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -0.5834 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 -1.5247 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 3.6175 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 3.5154 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 1.3351 -2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 -0.3563 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 0.6211 -3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -3.8027 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -3.7049 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 16 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 21 1 0 0 0 0 5 51 1 0 0 0 0 6 29 1 0 0 0 0 7 25 1 0 0 0 0 7 52 1 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 27 1 0 0 0 0 9 55 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 57 1 0 0 0 0 13 61 1 0 0 0 0 14 33 2 0 0 0 0 15 62 1 0 0 0 0 18 35 2 0 0 0 0 19 24 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 33 1 0 0 0 0 20 35 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 30 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 31 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 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 32 34 2 0 0 0 0 32 54 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > 443210 > 1.4 > 1 98 84 103 96 119 106 12 25 94 62 9 122 125 123 5 95 67 22 115 2 118 110 124 10 77 101 105 59 88 3 75 47 51 111 49 72 45 19 120 90 102 86 126 128 74 63 60 52 46 71 55 11 50 117 112 64 87 42 38 85 100 61 92 7 80 20 27 129 44 104 99 82 66 83 32 91 89 116 31 28 130 109 108 43 131 97 18 107 114 16 36 93 73 78 127 48 54 81 65 79 113 33 69 58 40 21 121 34 68 57 4 15 23 76 8 29 35 37 39 14 53 13 6 41 56 70 30 26 17 24 > 44 1 1.51 10 -0.55 11 -0.68 12 -0.54 13 -0.77 14 -0.57 15 -0.77 16 -0.7 17 -0.7 18 -0.57 19 -0.47 2 1.51 20 -0.49 21 0.28 22 0.28 24 0.58 25 0.28 26 0.28 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 -0.04 33 0.69 34 -0.12 35 0.62 36 0.14 4 -0.56 5 -0.68 51 0.4 52 0.4 53 0.4 54 0.15 55 0.4 56 0.37 57 0.4 6 -0.55 61 0.5 62 0.5 7 -0.68 8 -0.68 9 -0.68 > 11.2 > 22 1 11 acceptor 1 11 donor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 20 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 3 21 22 23 24 rings 6 19 20 32 33 34 35 rings 6 4 25 26 27 28 29 rings > 36 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 0006C34A00000001 > 46.4061 > 111.712 > 10032420 55 17980483686951484476 11513181 2 18201718436253124126 12539773 59 18049144868196135462 12788726 201 17761515967922645871 13009979 54 18048287206609456610 13965767 371 18333733498637769412 150020 26 17695637255570683667 15274700 34 18115018603556369421 15297060 5 18131082523460232306 15420108 30 18335412436257222600 19319366 153 17825675713813488275 20511986 3 18335701680218329253 23559900 14 17909278983407968049 3493558 16 16688784659707674753 35225 105 17846206778595878684 474144 1 18260272961974954689 50150288 127 16459735999199915229 5776283 40 18126879078139100022 5951187 136 16055746530598714881 6287921 2 18339644434267744398 > 644.69 8.32 5.55 3.02 3.64 2.8 -0.74 -4.11 4.14 0.89 -1.56 -1.98 -0.18 -4.38 > 1313.069 > 374.2 > 2 5 10 $$$$