10156 -OEChem-04252404163D 51 53 0 1 0 0 0 0 0999 V2000 0.5814 -2.0343 -1.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 -2.0100 -1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -0.5001 0.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 -0.2284 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2871 -2.1376 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 4.6020 -0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 2.2803 -0.5814 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 2.0163 0.5100 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4040 2.2251 1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 1.0369 2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 0.6840 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 0.2137 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -0.5631 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -0.5574 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 -1.3053 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 0.2235 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 0.7395 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -1.7477 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 -1.2876 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 -0.5260 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -0.3639 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 3.5555 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 -2.0952 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 -1.5524 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 3.5462 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 -1.3718 -2.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 -3.3471 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 0.5050 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 2.8224 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 2.5509 2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 3.0617 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 0.3861 3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 1.4113 3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 1.4970 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 0.8207 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 1.7140 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 -2.5966 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 -2.9757 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 4.5521 -2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 3.2212 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 2.8662 -2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 -0.5244 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 -2.0851 -3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -1.0297 -3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -3.9422 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -3.3577 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 -3.7914 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9759 1.5026 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 0.3902 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 0.3906 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2093 -2.9063 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 21 2 0 0 0 0 5 24 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 10156 > 0.8 > 1 3 9 17 5 18 6 15 23 10 14 2 21 13 12 24 11 19 22 4 8 16 20 7 > 33 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 0.57 23 -0.15 24 0.09 25 0.06 26 0.28 27 0.28 28 0.28 3 -0.36 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.53 51 0.45 6 -0.57 7 -0.73 8 0.44 > 5.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 23 24 rings 7 8 9 10 11 12 13 14 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 000027AC00000001 > 125.2137 > 50.774 > 11488393 25 17755038710494912601 11578080 2 13972036833500846545 11582403 64 15893539918112322256 12236239 1 16443336572802212883 12403259 226 18270680836149240778 13134695 92 17988638636203155219 13140716 1 17272018554220230778 133893 2 17898877861160310841 13544653 18 18131632266304815427 13681431 1 18337965600397393329 140371 6 18338807809271905339 15664445 248 18260547848582421536 16945 1 18263639567736779226 17357779 13 18271795818259207899 17492 54 18188219817882218668 17980427 23 18343311387393206401 1813 80 18336557066030724425 20600515 1 18339656597799295003 21033648 29 18059840797278409243 21285901 2 18270388391598774439 23402539 116 18336820909871370147 23419403 2 18198885046142913897 23557571 272 18263915571036190400 23559900 14 18191013702914206075 3298306 158 17612041764399847100 46194498 28 18116431638731974239 6669772 16 17618230945348953324 6913067 236 18270943701253892410 81228 2 18123775074740049611 > 536.03 7.77 4.14 1.99 0.96 4.09 0.17 -5.94 0.6 -0.63 2.05 -0.46 0.66 0.73 > 1149.525 > 292.7 > 2 5 10 $$$$