51723202 -OEChem-05082402403D 61 64 0 1 0 0 0 0 0999 V2000 2.5272 -0.5295 -1.8103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 2.2713 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 1.6987 0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 0.5593 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0326 -0.0172 1.6595 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3171 -1.1040 0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 0.1900 -0.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1018 -1.0826 -0.2549 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3945 -0.8989 0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9715 0.2481 -0.8425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3543 -0.3872 -0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4055 1.2570 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 0.4538 -0.6268 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0973 1.5425 -0.8231 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8827 -2.1482 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 -1.7840 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 -2.2395 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 0.7072 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 -0.8885 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -2.0992 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 1.4344 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 0.9961 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 0.4735 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 1.5032 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3047 -1.0327 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9805 0.1375 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 -0.2497 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1294 0.0110 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 0.9774 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 -1.3726 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -0.6259 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 -0.1272 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 0.9269 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 2.1853 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 2.2037 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 -3.1604 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -2.1154 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -2.5342 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 -1.8129 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -2.7392 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 -2.9245 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 1.7275 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 0.7276 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 0.0877 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 -2.0034 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 -3.0182 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 1.1382 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5749 2.4535 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8704 0.3533 -2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 1.0518 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 2.0014 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 0.3557 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9329 2.0094 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5151 2.0783 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 3.0933 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 -2.0074 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -0.4962 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 -1.1598 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1079 1.8880 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1927 0.5266 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2058 1.2076 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 51723202 > 0.8 > 1 11 2 9 13 19 4 17 22 15 6 20 18 12 5 21 16 8 14 7 3 10 > 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 > 5.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 03153BC200000001 > 98.8277 > 55.931 > 10 15 18334579040053682888 10165383 225 18202567268193663139 10411042 1 17908418401312736839 106641 1 18335426781299817809 10906281 52 18262815046376342510 11135926 11 18339916039773469742 11315181 36 18411415141959747565 11524674 6 17203606012858286814 11578080 2 13685203906209501097 12166972 35 17167866378765145684 12236239 1 17313097541299526812 12788726 201 16988004869215738929 12838862 33 18339347601220881457 13140716 1 18263931114765395325 13224815 77 18261107448825452375 13533116 47 14333138451765514260 13668630 136 15140680276279182402 14251764 18 18410574006784783578 14849402 71 18337956822023070264 14856354 85 18412546552098693223 14955137 171 18114190777788794965 15021287 119 17530684320709517748 15131766 46 14762345025964519360 15183329 4 18334847321597819610 15510794 2 11891323242203212800 15788980 27 17095237016836360261 15849732 13 16950000336112632238 17349148 13 17312823766534695548 17980427 23 18261113019440136822 1813 80 17313114033900097501 20775438 99 11825529762944964809 21130935 74 18343578556461913354 21150785 3 9367344825400878257 21236236 1 18411132563097469910 21267235 1 18261111906421425847 21756936 100 17989204829136550381 23402539 116 18410002265423541942 23522609 53 18189641434940992916 23559900 14 18341037619138313216 23569943 247 15431980373501578768 23576562 1 12606818351111620545 3009799 131 11743839153322675130 3178227 256 18333454253023463400 335352 9 18410852191710875500 350125 39 18410008849840703280 392239 28 18341621425310363049 4093350 32 16988285279473667574 5104073 3 18339073921155814808 5758199 1 18409730673345966330 59682541 35 18260553358988656169 59755656 215 18412543189851697086 59755656 520 18411134757572927279 6009941 240 14189575260606211980 7226269 152 18343017783222935248 > 561.59 17.41 2.05 1.24 23.55 0.42 0.18 -2.29 -5.52 -1.02 0.04 -1.25 -0.21 -0.38 > 1201.386 > 306.9 > 2 5 10 $$$$