46496093 -OEChem-05072412323D 45 47 0 0 0 0 0 0 0999 V2000 -9.7636 1.5079 0.2025 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5347 -1.8612 -0.6688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -2.1827 0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 0.1375 0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 0.0626 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9021 -0.3236 0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -0.1505 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -0.1474 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -0.7172 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 -1.4034 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 0.8238 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -1.6883 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 0.5387 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 -0.1188 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 -0.7044 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 -1.0156 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0855 -0.9503 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1608 1.2621 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3622 -0.4012 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4375 1.8114 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5381 0.9798 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 0.8944 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2534 -0.3655 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0608 2.0663 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0642 0.7474 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4488 1.9827 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 0.9232 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8800 -1.7077 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -2.2063 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 1.8047 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 1.0618 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -2.6711 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 1.3126 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9698 -2.0281 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 1.9452 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2194 -1.0479 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 2.8857 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 1.0132 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 3.0262 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1462 0.6695 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0496 2.8786 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 1.9162 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 -1.9600 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1176 -2.4861 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 -1.7178 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 38 1 0 0 0 0 6 22 1 0 0 0 0 6 23 2 0 0 0 0 7 27 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 46496093 > 0.8 > 1 16 7 20 15 11 17 19 8 12 2 18 21 13 6 3 14 4 10 5 9 > 42 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.54 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.19 22 0.4 23 0.17 24 -0.15 25 -0.15 26 -0.15 27 0.3 28 0.14 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.06 5 -0.37 6 -0.62 7 -0.51 8 0.12 9 0.09 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 6 14 17 18 19 20 21 rings 6 6 22 23 24 25 26 rings 6 8 9 10 11 12 13 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 02C5795D00000001 > 81.8857 > 45.683 > 10 15 18113899351899750145 10050765 1 18121780526245281744 10076449 9 14549020974739730297 106641 1 11891334262128756366 10883706 142 17458065963272882779 10904742 90 18410011043983779858 11135926 11 18336253592132050575 11315181 36 18059861671388887363 11638347 137 15936403430186778736 12082328 90 18411134779511929399 12089408 11 18411135857115768350 12643181 29 13326848950834995685 14118638 360 16056610811315668422 14150022 121 13984929706980276871 14251764 46 18410575088958052707 14428016 248 17821734957134777708 14428016 86 18411703170718824731 15183329 4 18271813441427875706 15247644 1 14117801318809188588 15461852 350 17704066335680335039 15510794 2 18334862718918861291 155225 1 18410293618319072549 1577012 14 18410284830895125710 15840311 113 18114185251009553476 16087824 20 18342740672888312057 16989713 51 17416116412124614535 1754911 235 18343862225644172861 1818759 1 8502376641501241168 19301679 30 11386905789658522584 20505436 4 18409160021805007522 20812841 46 18113616760463891522 21150785 3 15267062540737922521 21362267 313 18264202526707416218 21585482 111 18262515876140381453 21781055 127 15575285263718749438 21792934 111 18130780167207135952 22224240 67 16443062820171100978 232437 2 18412263952278543267 249057 3 15841547504821458440 3092352 35 18186517726326583811 335352 9 18202559593139677117 395649 100 18188207719439724803 4017518 198 15267341834525642309 4073 2 18187087281934724067 4325135 7 18412545409515949356 44280117 145 18195245748428143143 5283156 175 18202283589814248834 5758199 1 17821727243019969147 58083652 198 16343704378269890378 59682541 35 17458348550345715545 67123 10 18409167723160306219 9953998 17 17095525119633469467 9962374 69 10737294575222911387 > 537.29 35.71 1.96 0.66 10.28 0.02 0 13.03 -0.71 1.01 -0.12 -0.06 -0.01 -0.76 > 1164.067 > 292.4 > 2 5 10 $$$$