16682613 -OEChem-04262405193D 51 53 0 1 0 0 0 0 0999 V2000 -1.7915 1.1718 0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 2.6779 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 3.0746 1.4355 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 0.2511 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 0.8228 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 -1.2764 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 0.8858 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 0.1648 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6575 -1.9308 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 -1.3539 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 0.4159 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 1.0283 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 0.5930 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 0.5074 -0.9868 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6025 1.6100 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 2.3493 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 -0.7022 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 -0.8162 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 -1.7172 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 -1.9465 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 -2.8476 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 -2.9621 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 0.4971 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 1.9046 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 0.6741 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 -1.5546 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 -1.7056 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 1.9783 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 0.6423 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8019 0.5513 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1083 0.4344 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 -1.7829 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 -3.0122 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8709 -1.6276 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7944 -1.7962 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 0.6878 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -0.6708 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 0.7357 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 2.1227 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -0.5020 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 0.8391 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 0.2547 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 2.0569 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 1.2489 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -0.0468 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 -1.6381 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 2.8144 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 3.9403 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2565 -2.0340 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 -3.6381 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -3.8415 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 16 2 0 0 0 0 3 16 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 16682613 > 0.8 > 1 21 5 28 34 74 35 41 25 6 18 17 66 62 29 9 4 60 55 12 33 32 24 44 3 23 42 37 61 73 50 53 68 14 47 2 27 57 59 22 31 7 76 13 46 36 49 38 8 16 15 40 71 70 54 52 48 63 58 10 45 75 67 69 39 26 72 65 77 56 30 20 51 43 11 19 64 > 20 1 -0.79 13 0.37 14 0.51 15 0.25 16 0.55 17 -0.14 18 -0.15 19 -0.15 2 -0.7 20 -0.15 21 -0.15 22 -0.15 3 -0.85 45 0.15 46 0.15 47 0.4 48 0.4 49 0.15 50 0.15 51 0.15 > 7.8 > 5 1 3 donor 4 1 2 3 16 cation 5 1 2 14 15 16 rings 6 17 18 19 20 21 22 rings 6 4 5 6 8 9 10 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 00FE8E7500000001 > 50.2554 > 25.373 > 10595046 47 18408324410985725028 11089746 13 10881675849877388350 11315181 36 18410853252916398668 11370993 144 10519718777881461616 11545043 162 18272927216025032480 11796584 16 18268990895857452310 11809386 21 18333724710918702682 12760667 363 18411418453706866151 13167823 11 18409446973533913614 13631057 29 18408882970696521330 13941219 33 18342187648107965635 14211702 104 18412268307671118574 14251740 79 17894632590672222691 14251751 18 18342457054263354474 14251764 30 18191873546687695347 14347332 77 18408886269262793254 14461889 52 18338789127050293986 14844126 61 18342737416801356947 14950920 106 16845012441162342531 15183329 4 17240195522410952274 15250474 111 18188759545037258394 17492 89 18337670931349733948 17780758 139 17703796928897139739 17844677 252 18341896312023642372 18927931 339 18273217495104301845 20101258 96 18341052999179174265 21054139 6 18113333129292454474 21236236 1 18407761426013032898 220451 1 18261681368373260972 22393880 68 17895462679138332104 2303208 19 17775573027116302270 23081809 10 17749112171845329924 23559900 14 18340192077005273633 25122255 55 18271531909984113950 270888 7 8790071547343760407 329604 57 18409451427267196132 4073 2 18411139096285857714 4214541 1 18410011005618925804 44062 13 18335699407979461620 484985 159 18342738525187846799 497634 4 18186237329322971380 5104073 3 18342736291767865440 531348 171 17605264091378966060 559249 180 18264202526396328709 59755656 520 18263919948299202293 6431902 208 18336265729804463658 7495541 125 18060698425286129368 7970288 3 18194400232718956695 9981440 41 17559108775236165461 > 437.81 16.79 3.28 1.15 30.84 0.01 -0.04 9.4 0.96 -5.25 -0.48 -1.48 0.03 -0.1 > 906.612 > 243.8 > 2 5 10 $$$$