51900027 -OEChem-04232414063D 58 60 0 1 0 0 0 0 0999 V2000 -2.9782 -0.2982 1.9914 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 1.7699 -1.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 0.0220 -2.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 1.4311 1.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 0.8721 3.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 3.4615 0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 -2.6208 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 -0.5475 -0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 1.0570 0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 0.0300 -0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 -1.5385 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 -1.0891 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0980 -2.4269 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -0.6253 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3667 -1.6865 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 -0.9262 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 0.1335 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 0.3815 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 0.5986 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 1.2786 2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 2.0868 2.0698 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6096 2.2499 3.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 2.3339 -2.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 1.4519 -0.4847 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6374 2.2369 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 1.8467 -1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 3.6112 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 -0.8640 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -2.3002 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -3.4343 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -4.5215 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 -3.9742 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8423 -2.0782 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8724 -0.6572 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 -1.9302 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 -0.2925 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0742 -2.7706 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 -3.3216 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0581 -0.9807 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0512 -2.4077 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 1.4499 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 3.0726 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 2.8493 3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 2.7359 4.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9123 1.2779 3.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 2.5492 -3.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 1.6177 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 1.7117 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 1.3325 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 2.9252 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 1.5848 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -0.3293 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 4.3366 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 3.4172 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 4.0585 -3.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -3.4774 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 -5.5724 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 -4.3899 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 20 2 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 28 2 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 41 1 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 51900027 > 1.2 > 1 30 50 17 54 72 73 28 24 38 26 39 59 65 49 35 2 62 43 31 42 7 48 9 55 27 11 46 25 22 6 64 45 63 32 61 16 34 40 3 23 5 57 13 8 47 58 56 4 68 66 18 51 14 29 53 52 19 60 12 69 71 70 15 33 21 41 67 44 37 20 10 36 > 32 1 -0.08 10 -0.73 12 0.18 14 -0.18 15 0.18 16 -0.14 17 -0.09 18 0.1 19 0.81 2 -0.43 20 0.57 21 0.34 23 0.28 24 0.36 25 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 41 0.37 5 -0.57 52 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 > 12.8 > 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 14 16 17 18 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 14 > 0317EE7B00000001 > 50.5214 > 50.805 > 10622 236 18198349455210620882 11285246 1 17678464060639027122 11828532 37 16299240179539700243 12147406 95 17605526973189337251 12202916 173 17532086275639800480 12422481 6 15554179081667219541 12633257 1 16917068905845320357 131258 38 17845369015271293342 1361 2 18043539527609595911 13911987 19 17974036095738493164 14251757 17 17968938570404454634 14480069 147 18413110537092155859 15403338 16 17988930006826713455 15475509 35 18129101293949498587 15475509 8 17968093093713783269 17809404 112 17906150877401760618 17909252 39 18187085057489363148 19315092 285 18343309170989231942 19319366 153 18057603376999308620 20775530 9 18266748974178787562 208703 8 17703517597367845374 21057603 40 18263927808063583887 23598288 3 17487342534135472720 24893989 43 16666565153598597451 345986 75 17489875929406531875 404807 14 18191591848404197007 4093350 32 18044657744595951269 46194498 28 17895197731538506124 484985 159 17545327371887061830 > 611.35 12.78 4.87 3.04 6.87 2.97 0.92 13.65 -2.41 -7.21 -1 1.35 -3.28 1.55 > 1275.165 > 348.4 > 2 5 10 $$$$