72678392 -OEChem-04232408373D 60 65 0 1 0 0 0 0 0999 V2000 -4.7625 -2.3273 1.4047 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 3.7255 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 2.4500 -1.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 -5.1205 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 -0.5674 -1.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 2.2663 -0.5531 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -0.3358 0.1292 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5332 -0.6882 -0.4397 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 0.0348 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.8560 -1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 -0.2379 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 1.4865 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 -0.5146 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 1.8691 -0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8282 0.3807 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 -1.8228 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 4.1544 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 3.3744 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 -1.7843 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -1.6798 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 4.9801 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 5.4971 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 2.4141 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 6.0330 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 -3.1200 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5715 -1.5153 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -2.7664 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -4.2146 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -4.0390 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2555 -1.5131 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 -0.6885 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 -4.8745 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 -1.9086 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 -0.4866 -3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -1.0557 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 0.6300 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 1.5202 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 1.9390 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 2.2504 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 3.5138 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -2.5827 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 -2.1770 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 0.0591 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 5.3517 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 4.5308 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 5.4537 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 6.0276 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 3.4313 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 1.7907 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 7.0761 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 5.8688 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 -3.2909 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 -2.5626 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 -5.2104 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 2.8015 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8644 -1.6712 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3710 -0.0606 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3902 -5.8434 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 -4.2589 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -4.4556 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 30 1 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 55 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 26 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 39 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 72678392 > 1 > 1 55 26 40 41 5 47 29 38 9 7 56 51 54 44 48 10 39 34 46 18 27 49 53 42 24 22 25 45 28 43 52 14 37 31 15 30 35 36 13 21 8 50 16 6 33 12 32 4 23 17 11 20 2 19 3 > 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 17 0.05 18 0.58 19 0.45 2 -0.57 20 -0.15 23 0.28 25 -0.15 26 0.2 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.11 31 0.08 32 0.28 4 -0.36 43 0.27 5 -0.69 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 6 -0.66 7 0.03 8 -0.57 9 0.16 > 8 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 17 21 22 24 rings 4 5 9 10 11 rings 5 1 8 26 30 31 rings 5 7 13 15 16 20 rings 6 16 20 25 27 28 29 rings 6 6 9 12 13 14 15 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FBF800000001 > 85.2634 > 71.232 > 10074138 170 17400342461127984218 10190108 129 18264230125925140889 10258939 38 16660631986626936588 10794284 68 17693139242609110654 10985338 8 17096639010221494573 1100329 8 18051406572499257996 11014199 57 18048878494582568390 11115154 58 17478275974581457109 11399510 152 18046370754100540939 12160290 23 17184145515486027318 12788726 201 18194131706925829231 13140716 1 18195799670401693998 13583140 156 18194693785834118143 13692114 37 17470166324702244787 13955234 65 18266462182027081907 140371 6 17834107550685585854 14400156 188 18264223537567135107 14790565 3 17757280644568154959 14866123 147 17471568829140168579 14955137 171 18410288151347684466 15142526 21 17765999789473395009 15475509 84 18339367340727141145 15878777 1 17905649577023245807 19246450 95 17837735127525829889 19319366 153 18265060317280536780 21033648 29 17689725581265323281 21120745 212 18123484782295629278 21796203 349 18335988631278193378 22122407 14 18127997363427752737 23845131 108 17689428708672341003 2747138 104 18265324016111283114 3178227 256 18192440881406826840 3380486 145 17839419429004287166 3418910 222 18189334555955269474 3421961 26 18334016081811643719 376196 1 17340135850233463653 3886686 26 17115467168079904792 4015057 19 18265314176451250143 4058900 60 17979928433958778617 4408954 87 16971420192316610243 4616759 239 17476612319268577994 5912855 24 17758966922234586298 6371380 46 17980206610258181028 6697151 62 18192687018057394447 79837 15 17042601484233922721 9658208 31 17473279037487550508 > 624.86 9.82 9.32 1.51 22.22 6.44 -0.03 -5.18 3.39 -15.7 6.21 0.24 -0.68 -0.05 > 1355.432 > 348.4 > 2 5 10 $$$$