69230799 -OEChem-04262416413D 49 52 0 1 0 0 0 0 0999 V2000 -5.8288 -1.4631 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 -2.5325 0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 -0.5739 -0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4785 0.8684 -0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 -0.0410 0.6281 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 2.1961 0.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 2.7765 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 -0.2236 -0.5265 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0382 0.9559 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8139 -0.1755 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9890 -0.4226 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2244 -1.5723 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 -0.7895 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 0.4834 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -0.0863 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 -0.7450 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 0.5280 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 0.9111 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 0.4841 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 1.4839 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 -0.8643 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 -1.2247 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 1.0950 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -0.2438 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 3.0624 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -3.3113 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4161 -0.5754 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4265 -0.2126 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8805 0.9727 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 1.9081 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0549 -0.5003 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8934 -0.4693 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3743 -1.6004 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5728 -2.5268 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6307 0.9353 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 -1.2976 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 0.9649 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -1.2246 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 1.0359 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5744 -0.7054 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 -1.6506 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 1.8495 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 4.1053 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 -4.3272 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 -2.8977 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 -3.3534 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4241 -0.8635 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0567 -1.2999 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4589 0.4240 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 35 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 40 1 0 0 0 0 6 18 2 0 0 0 0 6 25 1 0 0 0 0 7 20 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 69230799 > 0.8 > 2 71 54 97 35 90 69 81 28 91 61 94 68 9 66 60 6 8 34 96 27 84 12 30 76 75 59 17 93 89 11 86 16 18 85 47 74 79 92 80 58 50 95 25 64 63 3 21 32 72 40 56 29 38 57 24 31 48 65 44 77 23 45 52 1 70 13 67 53 62 37 88 42 4 83 78 87 49 73 20 82 22 51 7 33 14 5 19 36 46 26 10 55 41 15 39 43 > 35 1 -0.56 10 -0.14 11 0.27 12 0.28 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 0.41 2 -0.36 20 0.31 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.47 26 0.28 27 0.28 3 -0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.4 41 0.15 42 0.15 43 0.15 5 -0.6 6 -0.62 7 -0.62 8 0.42 9 0.27 > 6.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 5 6 18 cation 3 6 7 25 cation 6 1 4 8 9 11 12 rings 6 10 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 6 6 7 18 19 20 25 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042060CF00000002 > 109.8366 > 61.073 > 10 15 12175899953192916788 100830 39 18337952282506376069 10299344 5 18411983572491911591 10411042 1 18194683666938732414 10580692 12 18411700955565609537 10670039 82 16081358627496849045 10673678 19 17532954898690135036 11524674 6 16988561334323015887 11719270 70 17489308568785883375 12166972 35 18202565103082162649 12236239 1 17775287191946185929 12516196 113 18341891879358514424 13533116 47 18342176682686998705 1361 2 18412546479121990522 13617811 41 15936410035582963167 13668630 136 17988931067399104726 13685833 64 18411136931094852210 13782708 43 17967529060911716379 14170010 4 18410008866751625208 14251764 18 18408040723304109321 14681490 219 18335137549074457377 14933364 13 18334576863323064469 15183329 4 18409449176635936833 15361156 5 17823145673412975759 15849732 13 17775283867604426372 17492 89 18123469372460022614 17844677 252 18410298025678068325 19301679 30 18058170523199179150 19841028 212 18341332172333268346 20645477 70 18409446986197451258 21267235 1 18412827967636821412 21279426 13 18261385590939573533 21792961 116 17822577114849353370 221357 26 18333447638220218668 22224240 67 10447923967011743700 23522609 53 18191616131775255749 23536379 177 18342458149722517177 23559900 14 18115587191952537273 23569943 247 17896593991163593411 249057 3 18341891913866075807 255183 451 18126858097425020438 3004659 81 18260264165950627848 335352 9 18335140916766316526 34797466 226 17023189348293683087 4073 2 17968944222296716483 4098825 35 18407758127642089069 4339292 15 16271633604163968231 46194498 28 17894631478613160340 465052 167 18273216387398599270 59755656 215 17749106681991169027 9996256 80 18335419054717228221 > 518.12 21.43 2.55 0.89 21.6 0.08 -0.01 -7.9 0.58 -3.98 0.45 0.1 -0.18 0.43 > 1126.737 > 280 > 2 5 10 $$$$