46942834 -OEChem-05231308233D 52 55 0 0 0 0 0 0 0999 V2000 -1.9800 4.0260 0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 4.0565 -0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8617 1.9506 -0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -3.7573 0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -1.8749 0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -4.0790 0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -4.4223 0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -3.1390 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -2.0548 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 -0.7365 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.6915 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -3.1979 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -2.0573 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -0.9933 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 0.5220 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -3.4142 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -0.9502 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -0.0112 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 1.6966 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 0.5370 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 2.8859 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7597 1.0577 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 0.0754 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 1.0143 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 1.7262 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 2.9008 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 2.1262 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 -4.6073 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 3.5006 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 3.9247 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7483 3.9861 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 0.2234 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -1.9958 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -3.9543 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 -1.7051 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -0.0333 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 1.6473 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 -0.3515 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -5.2421 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 0.0954 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 1.7577 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 1.6646 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -5.6816 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 3.5323 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 3.7280 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 4.2605 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 3.2738 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 3.6306 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 4.9260 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6532 3.7091 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4384 3.3310 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1787 4.9926 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 39 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 24 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 46942834 > 1 > 1 2 8 6 5 10 4 3 9 7 > 43 1 -0.36 10 -0.03 11 -0.18 12 0.15 13 -0.15 14 0.05 15 0.03 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.42 28 0.57 29 0.06 3 -0.57 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.06 5 0.33 6 -0.57 7 -0.54 8 0.14 9 -0.2 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 8 cation 5 5 6 8 9 16 rings 6 14 17 18 22 23 24 rings 6 15 19 20 21 25 26 rings 6 5 8 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02CC4A7200000001 > 116.9982 > 50.866 > 10050765 1 18412263939578848846 10411042 1 17834956365220831259 10675989 125 18049728712965108080 10937287 8 18339923826258675910 11059048 146 18190727833911794472 11059845 2 18196403431899201914 11135609 187 18341061812768641861 12107183 9 18199201736374220922 12788726 201 18127980702274230442 1361 2 18340488983768161525 138480 1 17185876640756734834 13965767 371 17917156104079443142 14394314 77 17475222506046802269 14466204 15 17331125403925476754 14725015 67 18049736117825726306 14790565 3 18193838382614234125 14848178 96 18266463298275570836 14849402 71 17979071914147195538 14932702 115 18187922829674026376 15198563 99 18265896844135226023 15320467 1 18410575102297616156 15439362 3 18195247939266814212 16087824 20 18339360761602589399 16993438 75 18342451504727602913 18681886 176 17545330030282446987 19302320 297 15811421230246458385 19319366 153 17975992161072054285 19427546 62 18124597737324139071 19611394 137 17264682522240285082 21133410 127 17915738889506158140 21133410 221 17101465587712105832 23559900 14 17762347211888121163 245318 6 18057585737373835588 283562 15 18270965613792687619 3534868 343 17106236780928754245 376196 1 17841714307714088147 469060 322 18194668281379506907 474 4 17908140228748222675 6371009 1 18121795090579921376 7288768 16 18060418031833925810 7808743 9 18412546488080365264 7970288 3 8538973319328606764 9849439 229 18339374057565394760 9961470 85 18337122262589853024 9981440 41 18412829100917467898 > 599.55 12.4 7.6 0.95 10.78 2.39 -0.02 -14.05 3.39 -8.43 -1.11 0.23 -0.6 1.02 > 1324.716 > 323 > 2 5 10 $$$$