50898276 -OEChem-05042409103D 43 45 0 1 0 0 0 0 0999 V2000 -0.8658 -2.5714 -0.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 -0.6139 -0.3996 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 1.1910 -0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -0.5613 -1.1324 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7837 -1.4371 -2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 0.1206 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 -1.3865 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -1.0250 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 -0.6477 -2.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -0.1316 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 -0.5273 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 1.3945 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -2.3513 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -0.5644 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 0.0989 1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 2.0207 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0789 1.3729 2.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 2.0870 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 1.8044 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 -2.7843 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 -1.8908 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 3.2907 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 3.1119 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 0.2161 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -1.8799 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -2.2927 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 0.3488 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6384 -0.2703 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 0.2020 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 -1.2905 -3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 -1.5280 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 1.9138 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -3.1091 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 0.1169 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2903 -0.4075 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 3.0130 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 1.8129 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 1.2713 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 1.8600 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -3.8169 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 -2.2277 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 4.1981 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 3.8543 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 50898276 > 0.8 > 1 44 30 41 23 5 43 19 24 33 26 47 25 6 15 38 48 9 42 28 22 18 32 8 45 14 40 20 13 29 35 17 36 27 37 10 34 4 11 39 2 7 21 3 31 12 46 16 > 35 1 -0.57 10 -0.02 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.3 19 -0.3 2 -0.55 20 -0.15 21 -0.15 22 -0.15 23 -0.15 27 0.37 3 0.33 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.2 40 0.15 41 0.15 42 0.15 43 0.15 6 -0.14 7 0.57 8 0.12 > 6 > 7 1 1 acceptor 1 2 donor 1 3 cation 1 9 hydrophobe 5 3 18 19 22 23 rings 6 6 11 12 15 16 17 rings 6 8 10 13 14 20 21 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0308A56400000001 > 78.5373 > 35.521 > 10165383 225 17606142777447991076 10366900 7 17749970906588504339 10721379 63 15758467534981639159 11578080 2 17458347425354408821 12403259 118 18270407075360828377 12549972 3 16661189357132756125 12553582 1 18263077739355617966 12633257 1 18188507765258119611 12788726 201 17773313642164149223 13009979 54 18202276979332228746 13140716 1 18191866932363465768 13583140 156 17458614593225707755 13965767 371 17698713710474607554 14123250 116 18125729130035061453 14294032 229 17274829000741225993 14790565 3 18261967361788196172 14955137 171 18267318538397538858 15475509 8 18198645263162643606 15842332 3 18272365408079393591 17980427 23 17916850388207060720 1813 80 18194408792915383790 18785283 64 17895486924598022184 192875 21 18199446883467424207 20465049 17 18122659199297542236 20715895 44 17765441946405725737 20739085 24 18194409896642734146 21033648 29 17023172855735473181 21033650 10 16988297455051550842 21133410 90 17414961765938537089 21315764 21 18116126974942256093 21665062 11 18336835173811123138 21864079 5 18271817855578394869 23557571 272 15697995271173241847 23558518 356 17621611930598019456 23598291 2 18343863333576644366 25147074 1 18272929444954627895 2637199 183 18195552443615878300 312423 11 18343301500294030143 38570 142 18120405235052721500 392239 28 18263948647207306419 474 4 18335139855550828160 5312544 6 18265338485327490691 539174 4 18409454716948914301 5895379 119 17561092401402459808 6049 1 17095240293806781967 633830 44 18196388106775829516 7064713 232 17702106859229448609 7097593 13 18338797810266676426 7471813 234 17843371168199112830 7615 1 18272922847610658623 > 457.5 9.01 3.55 1.9 2.71 1.46 0.7 0.12 -2.03 -3.82 0.12 2.66 -0.04 -3.49 > 988.886 > 250.1 > 2 5 10 $$$$