11957513 -OEChem-04262409103D 87 92 0 1 0 0 0 0 0999 V2000 2.9292 -3.3619 0.4914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 0.7488 2.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 1.9434 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 0.7103 -2.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 2.6024 -1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 0.5908 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0018 1.2121 -1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4191 2.4048 0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7972 -1.2709 -0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1145 -0.3987 2.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4290 1.7173 0.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5034 0.7226 -1.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -2.0231 -0.0186 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0976 -1.1680 0.6048 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4997 -1.4433 0.1738 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4522 0.0941 -0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0474 0.6503 0.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8458 -0.6022 -0.6429 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8211 0.1256 1.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4334 0.8170 0.9499 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5764 -0.0356 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -2.1295 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 -1.8560 1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 -1.7236 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -1.3976 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 0.1702 -1.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0469 -2.0279 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 -0.1603 -0.4419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3191 0.4999 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 2.2076 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 0.5482 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 0.0620 -0.0347 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4513 1.0015 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 0.3712 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7315 1.6224 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -0.2988 0.6174 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3783 0.4982 1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3055 1.1166 0.2354 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6036 -0.7178 -1.3298 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7959 0.0589 -0.7541 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0505 -1.8810 -2.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 -1.9113 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 0.2932 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 0.2521 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 1.2301 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -0.5038 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 0.6118 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 -3.1359 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -1.4391 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 -2.9470 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 -1.4601 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 -1.3930 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 -2.5658 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -1.7002 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -1.9514 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -0.9175 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 -1.4261 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 -2.5229 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 -2.8066 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 -0.9952 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 1.5831 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 0.0810 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 2.6482 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 2.6429 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 1.6307 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 0.1282 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 -1.0335 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -3.8221 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 0.4195 3.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 2.4668 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 1.7558 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 0.6778 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 -0.4293 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2661 0.9774 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 0.3619 -3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 2.5481 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7517 -0.8711 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9767 1.2858 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7841 1.9185 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9819 -0.0583 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5053 -0.6183 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3524 -1.1807 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 -2.4275 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6424 -1.5354 -3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6465 -2.5991 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8776 1.0285 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8780 1.3039 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 68 1 0 0 0 0 2 19 1 0 0 0 0 2 69 1 0 0 0 0 3 20 1 0 0 0 0 3 70 1 0 0 0 0 4 26 1 0 0 0 0 4 75 1 0 0 0 0 5 30 1 0 0 0 0 5 76 1 0 0 0 0 6 32 1 0 0 0 0 6 36 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 35 2 0 0 0 0 9 36 1 0 0 0 0 9 39 1 0 0 0 0 10 37 1 0 0 0 0 10 82 1 0 0 0 0 11 38 1 0 0 0 0 11 86 1 0 0 0 0 12 40 1 0 0 0 0 12 87 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 17 30 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 36 37 1 0 0 0 0 36 77 1 0 0 0 0 37 38 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 80 1 0 0 0 0 40 81 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 M END > 11957513 > 1 > 6 32 14 31 12 38 30 16 45 18 33 24 44 42 3 29 21 10 26 37 8 15 27 39 35 19 5 22 28 13 43 9 17 25 36 23 2 40 20 11 7 4 34 1 41 > 34 1 -0.68 10 -0.68 11 -0.68 12 -0.68 13 0.28 19 0.28 2 -0.68 20 0.28 26 0.28 3 -0.68 30 0.28 32 0.28 33 0.06 34 0.28 35 0.66 36 0.56 37 0.28 38 0.28 39 0.28 4 -0.68 40 0.28 5 -0.68 6 -0.56 68 0.4 69 0.4 7 -0.43 70 0.4 75 0.4 76 0.4 8 -0.57 82 0.4 86 0.4 87 0.4 9 -0.56 > 8.2 > 25 1 1 acceptor 1 1 donor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 13 14 18 22 24 rings 5 7 28 33 34 35 rings 6 13 14 15 16 20 21 rings 6 15 16 17 19 23 25 rings 6 17 19 26 29 31 32 rings 6 9 36 37 38 39 40 rings > 41 > 14 > 2 > 0 > 0 > 0 > 1 > 2 > 00B6750900000006 > 167.2121 > 127.316 > 10533779 47 11602812454760545149 10930396 42 16805874217414203212 11135926 11 8070034350777420145 11181472 205 17845383141635072505 11621639 179 17823682094229454645 11828532 37 14635167753736689020 12106331 60 15482388665002765641 12236239 1 17704073979788282507 12838862 33 18261383486473994584 13165053 68 17486481878508014239 13811026 1 16805600348022200914 1454969 45 18343303669299616982 14856354 85 16988841697023963277 15183329 4 17917992755192758611 15301273 46 14549018762668022601 15328829 1 17775568666938948293 15361156 5 18273496784686697263 15439362 3 17628345284895462832 15461852 350 16056874742031645781 1577012 14 18272650139000004019 15849732 13 17132113554495206781 16728433 281 18118954795034044037 16992787 43 18407762551474215292 1754911 235 18273498979008829924 18365409 1 18129381664618851134 19304144 158 15502642785878409599 20105231 36 16056884653855959126 21521721 280 18187086143667527035 22149856 69 17386862620670854881 23516275 137 17844551945352697423 23559900 14 18335423520971494153 24771293 8 18334013904073093468 24771750 20 16880787298218689060 24893992 56 8790879697332739589 2838139 119 11891337564948564263 3633792 109 18343306967708367784 4073 2 18408608063289705307 4093350 32 18202007612253135470 4112364 45 14851895802444687446 6081469 158 16298383531939978910 70251023 43 17771075895810711910 > 773.33 24.61 2.36 1.97 22.31 0.5 -0.14 -6.11 -5.78 -2.68 -0.09 0.97 0.37 -1.23 > 1660.68 > 420.7 > 2 5 10 $$$$