11711790 -OEChem-10101914543D 52 55 0 0 0 0 0 0 0999 V2000 -0.8360 -1.1196 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.5367 0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 4.1008 0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 -5.6936 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4614 -0.9086 0.8233 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.8604 0.8263 -0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 1.1338 -0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -0.1895 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 0.5590 -0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0643 0.0731 0.1499 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2203 2.9525 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 1.8542 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 2.5124 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 0.5430 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 0.0797 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 1.8096 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 0.8627 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -1.5770 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 2.9085 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8389 1.6875 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 -0.2214 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 -2.1778 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 -2.3396 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 1.4254 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -0.4835 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 0.3399 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -3.5653 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -3.7271 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 -4.3400 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 3.5854 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2072 2.9770 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -6.4245 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 3.8639 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 3.1833 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 2.5238 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 3.2457 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 2.5213 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -0.8545 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -1.5852 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -1.8728 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 2.0832 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -1.3303 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -4.0370 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -4.2678 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 4.1389 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6919 4.2657 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 2.4039 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 2.2793 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9763 3.7521 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -6.3100 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -7.4847 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -6.1666 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 1 0 0 0 0 2 30 1 0 0 0 0 3 19 2 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 6 10 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 16 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 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 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 11711790 > 1 > 1 2 4 5 3 > 39 1 -0.57 10 0.91 11 0.18 12 -0.18 13 0.3 14 -0.24 15 0.71 16 0.2 17 0.12 18 -0.02 19 0.81 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.13 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.28 32 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.52 6 -0.52 7 -0.48 8 0.59 9 -0.71 > 7.6 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 9 acceptor 5 8 9 12 14 16 rings 6 17 20 21 24 25 26 rings 6 18 22 23 27 28 29 rings 6 7 11 12 13 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00B2B52E00000001 > 120.2393 > 55.998 > 10074138 170 17764844164340574896 102385 1 18123190095953147156 10319688 140 18338797814603815571 10369192 42 18261107543030605164 10411042 1 17906733605125828174 10622 236 17844216654925944079 10835480 77 18335132086810285813 11135926 11 18338505435042653637 11136131 41 18335410283803874554 11421498 54 17632587032559997216 11719270 70 18410851092605858152 11763715 3 17546752365011527678 11991303 11 18046069521915662684 12730499 353 18410298033803668849 12788726 201 16604635714723413650 13140716 1 18340479079994615304 13533116 47 18272651226038030809 13540713 4 18042399141617360085 13757389 114 17758412046803565644 13785724 45 17910683068504886759 138480 1 18194964033096072702 13955234 65 18413670201442542673 14028597 1 17775014478687358040 14150023 79 18409729577881554646 14790565 3 18122344841856541140 14863182 85 18335993059463075100 14866123 147 17979351186427987162 15927050 60 18341611576613191343 16728300 4 17607211361459822344 16992752 21 17763191237550922966 17492 89 18267302020032114787 17859628 70 18339361868416404067 19315958 150 18409452484536402913 19319366 153 18271520995923484533 19427546 62 18194403522442008556 20505436 4 17917710253296787165 20775438 99 18335692867578622603 21133410 32 16304356044057447394 21703447 108 18262795138601298537 21781051 124 17970928858613547944 21792938 169 18267564888720655583 22224240 67 18269552904554296088 22956985 138 18120085092754275162 23559900 14 18120365463597128425 23569914 152 17399761958814083383 249999 5 18412542094017572122 255183 451 17913778223395867398 32027 91 18048308952070177407 3383291 50 18411979179520966536 3411729 13 18335417980326505984 3421961 26 18339923697594299283 38695281 34 18339923831012605016 4073 2 18334862753678824801 4403749 210 18049156971266074384 4461854 278 17831881396575955435 5104073 3 18335988571955551993 5265222 85 18120662593598686996 5309563 4 17979918203362672519 5385378 56 18412270540605524817 57359948 33 17749105565911641437 613672 6 17689410721027701543 6669772 16 18412548733815634894 6673363 416 17693387647346672862 6679774 75 18263625382425685010 6695519 79 18053681432029104593 6697151 62 17832959695444100143 6700243 42 16692753944287289622 70251023 43 18192437368323603883 77188 2 17906449927400230142 7970288 3 17905606597708598139 9658208 31 17983010352446192272 9777508 108 17692807507704089000 > 603.41 14.97 7.43 0.93 25.14 12.09 -0.13 -10.61 1.27 -16.54 0.49 -0.09 0.71 1.24 > 1321.373 > 327.5 > 2 5 10 $$$$