656747 -OEChem-04252410373D 70 74 0 1 0 0 0 0 0999 V2000 -6.9424 2.4680 1.5517 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 -2.3067 2.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 -0.6327 0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 2.5407 -0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 0.6676 0.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -0.3218 0.0378 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2463 -1.1393 -0.9951 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1358 -0.4582 -0.1787 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7703 -1.0181 -0.7429 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2642 0.4628 -0.7787 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4698 -1.9820 -0.1773 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9246 1.1378 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 1.4670 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -2.6052 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 0.6475 0.5116 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2597 -1.5994 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 -2.7356 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 0.1941 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -0.4174 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 -2.2664 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 -0.1257 1.1420 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5440 0.2282 -1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 0.7186 -2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 -1.6262 0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5928 0.4812 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0352 2.1040 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 0.3032 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 1.7517 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 2.9102 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4454 1.1522 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -0.7731 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 -0.7142 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 -1.5926 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -2.3976 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 1.8601 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 1.3378 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 2.4794 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 1.5234 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 -3.1022 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -3.1546 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 1.6323 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 -2.2449 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 -2.2179 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -3.7998 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 -2.3736 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -0.2068 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 1.2612 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3537 -0.6966 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 -0.0684 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -3.3532 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -1.9155 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 0.1508 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 0.0235 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -0.0984 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 1.3166 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 0.5311 -2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 0.0558 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 1.7560 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -1.8800 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -3.2516 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 2.3472 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 2.4460 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 -0.7179 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 0.4401 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2268 1.5197 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7482 2.4894 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 2.7699 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 3.9777 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 0.9259 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1741 0.9539 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 24 1 0 0 0 0 2 60 1 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 M END > 656747 > 0.8 > 2 91 48 43 54 60 1 79 30 36 94 84 87 68 20 70 23 28 67 12 41 88 83 62 97 31 7 45 51 6 35 46 74 71 61 99 26 65 19 18 3 34 72 57 59 25 85 27 29 44 101 21 58 14 77 47 5 75 33 49 55 9 42 32 56 8 24 81 13 10 53 73 100 78 40 37 52 22 69 64 76 96 15 4 11 95 39 90 16 93 38 66 17 86 80 89 92 50 82 98 63 > 15 1 -0.29 15 0.06 2 -0.68 21 0.27 24 0.28 25 0.45 26 0.27 27 0.27 28 0.35 29 0.28 3 -0.57 30 0.28 4 -0.56 5 -0.81 60 0.4 > 6.4 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 5 9 10 15 16 19 rings 6 4 5 26 27 29 30 rings 6 6 7 8 11 14 17 rings 6 6 7 9 10 12 13 rings 6 8 11 18 20 21 24 rings > 30 > 5 > 4 > 0 > 0 > 0 > 1 > 3 > 000A056B00000002 > 108.538 > 51.116 > 10 15 18334582343622076809 10554248 39 18128524986620958677 10670039 82 16773809064595695456 10906281 52 18271813389281742993 11796584 16 12967127220517196316 12236239 1 18408602578046034514 12403259 415 18188770522941375319 12422481 6 17967253109141856925 12596602 18 18260830388964339907 12788726 201 17417818292477232721 13224815 77 18410853248304796815 13540713 5 18269533079497097166 13583140 156 17605816054574416390 13782708 43 13480227490648265248 14341114 176 17967814907668904690 14341114 328 18186514427728033210 14347332 77 8574715693747044979 1454969 45 18341044229261689703 14790565 3 18269557302595200936 14840074 17 18334013934095673244 14955137 171 17967539016862199636 15183329 4 14764355929162070300 15238133 3 17917700302105572874 15475509 35 16588863448162014962 17857418 61 8574714606735437420 17980427 23 18040999595936383183 1813 80 13334738977324557639 19958102 18 12463569565314004065 21033648 29 18269547403154578552 21033650 10 15267075730393052723 21781055 127 17417535696835869258 21859007 373 17024296432782661365 22122407 14 18272379671988011737 221357 26 9871746884518768771 22393880 68 13614521852694263645 23559900 14 18265896860935708646 25147074 1 18270382988746804494 3411729 13 18409451375648753002 350125 39 18341895147728399740 397830 11 18262252062295038579 4058900 60 18272662207789696707 4073 2 17968383436790495787 4169191 19 18411983521285243445 4340502 62 17457782288967221626 5104073 3 18260839172515267147 5252454 2 18341317994360367540 57527293 21 18187639185311003979 57724786 102 18411418375732407327 59682541 52 15195294075134665724 59755656 520 17846498162342067263 6608658 132 16630253507012193593 6697151 62 17174577634269036738 > 596.67 15.8 3 1.49 4.59 0.06 0.07 -12.86 2.94 -2.16 -0.19 0.52 0.24 -1.61 > 1252.673 > 335.6 > 2 5 10 $$$$