68279200 -OEChem-03282409093D 41 44 0 0 0 0 0 0 0999 V2000 2.3513 -2.5508 -0.4210 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 1.7319 -0.1237 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 3.0549 -0.7330 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 2.5799 1.3652 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -0.1967 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 -0.1489 0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -0.1362 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -1.3655 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -1.3596 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -1.7434 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 0.8441 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8818 0.9836 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 -1.5129 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 -0.7728 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 -1.1440 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -0.3890 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 -3.0852 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 -0.6455 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 -2.4857 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 0.5328 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 -3.4563 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 2.0295 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1654 1.2449 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2400 0.9158 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0202 2.3404 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0948 2.0111 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4846 2.7236 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 1.9478 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 -2.4726 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 0.2779 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8639 -0.5040 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -3.8859 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0340 -1.1210 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0942 -1.3592 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 -2.8470 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -4.5004 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8085 0.9579 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9416 0.3708 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3235 2.8953 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4562 2.3099 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1498 3.5767 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > 68279200 > 0.8 > 1 29 4 30 22 15 20 7 25 11 12 23 16 18 2 6 32 28 5 21 31 3 26 8 19 24 27 17 14 9 13 10 > 39 1 -0.08 10 0.05 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.42 19 -0.15 2 -0.34 20 -0.14 21 -0.15 22 1.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 5 -0.36 6 -0.57 7 0.23 8 0.04 9 0.33 > 5 > 6 1 5 acceptor 1 6 acceptor 5 1 6 7 8 9 rings 6 10 14 15 17 19 21 rings 6 20 23 24 25 26 27 rings 6 7 8 11 12 13 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0411DBA000000001 > 72.5183 > 30.52 > 10 15 17967540035096080427 10050765 1 18410012130827439787 10066227 112 18411699876816837125 10209105 3 18050005499141012278 10280341 67 18198894993873351400 10554248 39 17845939528503808734 10675989 125 18338799987999971746 10835480 77 18413387652845281474 10883706 163 18186798080596814613 11578821 258 18050565446775234484 125118 31 18408324384830883644 13248334 5 18050004390279762227 13540713 5 18263623148621385683 13668630 136 11887660768216534661 13690498 29 17488448858584343671 13911852 28 8934991565204073059 14123256 34 10015580619118994285 14347332 77 9439135238313885426 14394314 77 18341337683129860625 14617042 71 18340774720586709073 14919807 6 18339659892972947004 14931854 50 17918000468584932640 15183329 4 16845288303249370721 15400415 2 18411420635070646254 15519825 34 15936987348302349969 15803439 3 16702302373207149399 16126227 98 18411422830473362403 1768 4 18412554202395725265 20058555 10 18411420592468957585 2026 5 9511450118870031897 20281389 69 18260268538496210931 20691028 202 18409729564812153405 20715895 44 18410857668268879178 21033648 29 18040721355197029387 21033650 10 14620528791943205411 21298829 104 18410294717936254069 21424621 283 18334577940848367587 21585482 111 18334576806755910205 22288116 15 17417801877776475783 23522609 53 17242182460334168740 23569914 152 17485108318535245398 249057 25 17202771371272850082 25025965 108 8213590922174352609 270888 7 18410009927587253299 2748736 6 18410566284707827025 2838139 119 18337668608120606111 328310 630 18201727232609435281 3627633 1 17832709346186106411 3918712 181 18338509747359214729 393628 194 18410577284557766773 406291 66 9583522005493185893 4073 2 18261397783729578962 4169191 19 18411420613880354205 465052 167 7925909287991170602 50009960 94 11454795074649426412 5104073 3 15503236620244940535 54039377 194 8358264756914489352 5470011 282 12895066340628820273 59682541 52 17274832294242508166 6327066 14 18410008832528868103 6328613 192 18341896285989925721 636775 72 18267862968151656928 636775 8 8285935605253721944 6712543 237 15140961734545789273 6898599 12 18201434826672360103 7970288 3 9439394719090224809 999808 66 11239989080357348301 > 526.83 22.91 3.87 0.94 11.04 0.35 -0.04 -26.49 -1.4 -0.88 0.3 1.05 -0.42 1.06 > 1157.432 > 289.7 > 2 5 10 $$$$