71721501 -OEChem-04242409143D 44 47 0 0 0 0 0 0 0999 V2000 0.4564 2.1685 1.7240 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 1.6986 -2.1805 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 1.4421 2.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 3.0162 0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 2.0597 -1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 2.7337 -3.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 3.0806 2.9331 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 0.5746 -3.1958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 0.0259 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 -0.0381 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -0.8814 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -0.8238 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 1.0110 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 0.7004 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 -0.7884 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 -0.8610 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 1.1021 2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 0.6634 -2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 0.2089 1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -0.1118 -1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 -1.8792 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -1.5734 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9079 -1.6956 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -1.6466 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 -2.7722 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 -2.3485 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -2.6807 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 -2.3850 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 1.8383 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 1.2208 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9757 0.2979 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 -0.1273 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -1.9993 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 -1.5833 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 -1.6427 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9425 -1.6901 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -3.5396 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -2.9238 2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5345 -3.3762 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -2.9885 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 2.9669 3.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 4.0409 2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 0.2463 -2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 0.6942 -4.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 16 24 2 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 27 1 0 0 0 0 23 35 1 0 0 0 0 24 28 1 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 25 37 1 0 0 0 0 26 28 2 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 M END > 71721501 > 0.8 > 2 1 3 > 38 1 1.45 13 -0.01 14 -0.01 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.42 42 0.42 43 0.42 44 0.42 5 -0.65 6 -0.65 7 -0.98 8 -0.98 > 3 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 10 12 14 16 18 20 rings 6 11 15 21 23 25 27 rings 6 12 16 22 24 26 28 rings 6 9 11 13 15 17 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0446621D00000002 > 74.3848 > 50.839 > 10165383 225 16046523728344147648 10863032 1 17314250894147033309 11578080 2 18336527387485546565 12156800 1 13529717397043751884 12422481 6 17466529814694815025 12539773 59 18263937531093387667 12553582 1 18059590104190266795 12714826 92 18263067830444228954 13009979 54 18267606683047295874 13140716 1 16978186097615845811 13149001 5 17836038413426588077 14787075 74 18126014994959316248 14817 1 17630345037845236125 14856354 85 17917721163105173030 16945 1 17914641395773329868 17980427 23 16630235992029629721 18981168 100 9654736407213839054 20567600 347 16976734131780502879 20600515 1 17703524185319929761 20602899 9 17400054406409010310 20691752 17 18189336942716707801 20905425 154 17200813360460332865 21421861 104 17914054471798285803 22112679 90 18340221716526694818 229495 10 17968673630561262349 23184049 29 17916872447011686027 23419403 2 18053912247318042101 23526113 38 15575292023907433429 23559900 14 17417550092980364335 238 59 16736364302864334135 25222932 49 16333841999872744471 35225 105 17414429485717782958 394222 165 17254904801314476761 484985 159 17835790907573588234 57527306 92 16102854096736825845 70251023 43 17603867767193668666 > 550.49 5.63 3.45 2.99 0.44 0.65 -0.72 -5.71 0.63 -0.44 0.53 0.17 2.34 -1.53 > 1220.934 > 293.3 > 2 5 10 $$$$