58342082 -OEChem-05062418303D 49 52 0 0 0 0 0 0 0999 V2000 8.5037 -0.6116 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 1.8878 -0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5301 0.3076 -0.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 -1.0449 0.8464 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 -0.3320 0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -0.2245 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 -0.7125 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -0.2518 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 0.6185 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7161 0.8564 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8933 0.3912 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7226 -1.2052 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -0.3053 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 0.9122 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -1.4425 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8754 -0.6807 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 0.8855 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -1.4693 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 0.3901 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 1.0334 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 0.7277 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2223 0.9088 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 -0.5895 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 0.6970 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1845 -0.2826 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 -0.9259 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 2.0847 1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9652 -1.6223 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 1.3854 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6379 1.6481 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7279 -1.9999 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 1.8592 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 -2.3629 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8261 -1.0530 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 1.8272 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 -2.4043 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -1.2360 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1176 1.7071 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8144 0.1077 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7827 1.3159 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 -1.0958 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 1.1930 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 -1.6944 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5782 3.0063 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8764 1.7451 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5087 2.3281 2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0353 -1.7569 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8614 -1.3120 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4824 -2.5855 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 21 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 37 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 58342082 > 0.8 > 1 11 14 6 13 2 12 7 9 4 5 10 8 3 > 40 1 -0.36 10 -0.18 11 -0.14 12 -0.11 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 0.54 22 0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.14 28 0.28 29 0.15 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.55 6 0.17 7 0.14 8 0.05 9 -0.3 > 5 > 8 1 1 acceptor 1 2 acceptor 1 5 donor 3 3 4 7 cation 5 3 4 6 7 9 rings 6 19 20 23 24 25 26 rings 6 3 7 10 11 12 16 rings 6 8 13 14 15 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 037A3AC200000001 > 91.5474 > 40.712 > 10 15 18187642560938904161 10050765 1 18045778975376905727 10162869 55 16200425879661114500 10299344 5 15430034361609016505 10666366 153 18410577258465196380 11135926 11 18187075166559884399 11181472 205 15430305880846208743 11315181 36 18412830196999174297 11408170 108 17131277840835275694 11719270 70 18334856112631438411 12089408 11 16081087086589556786 13533116 47 16845299311219265942 13885169 127 18334858295028426837 14170010 4 18131069347022696720 14216079 64 18412826851146024862 14251764 18 14620797102533267413 14251764 46 17385444315079429423 14294032 229 17242445019299995028 14428016 248 14562536158620141607 14856354 85 16008753537178028387 15131766 46 16699183175137524320 15183329 4 16298384669278078873 15301273 46 18334293171394058433 15328684 2 16081912755530519349 15419008 47 18408597059098553236 15419008 91 18189317095879568125 15461852 350 17168139079751586439 15510794 2 18410575106154090498 15849732 13 18335421283351477271 15980000 95 14923945643423517167 19315958 150 18342456002460857184 19841028 212 17676481689094651538 20157964 124 17489590078306363404 21150785 3 13686297993652206329 21267235 1 18187650214660133812 21792934 111 18271800229444471944 21792961 116 18411698747372170637 22224240 67 12895352188330520468 232437 2 18341894100394903991 23559900 14 18341047532191727880 249057 25 16415491483730681113 249057 3 17775565364166717430 28498 318 18410856547340573686 3004659 81 17531248383407641012 3092352 35 15502377824507016177 335352 9 18333732428937685646 4073 2 17095812130221638379 4339292 15 14476946923474054677 439807 62 18040997303220847410 58083652 198 17704074018696501937 58902169 19 16988552546076252389 59755656 215 18334857195585383698 59755656 520 16733262443466290331 6081469 158 18408887309483545332 6669772 16 18201726124287100527 > 549.55 30.08 1.53 1.04 4.64 0.18 -0.13 -2.84 2.8 -1.5 -0.23 -0.12 0.14 2.81 > 1214.199 > 296.9 > 2 5 10 $$$$