56928029 -OEChem-04252409173D 52 55 0 0 0 0 0 0 0999 V2000 -2.7470 2.4537 -0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -2.6202 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -2.4834 -1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 1.8113 -0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 3.4161 -0.2734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -0.9048 0.3602 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 3.0214 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 1.8141 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 3.3318 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 2.1506 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0634 0.8361 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 3.7483 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 -0.4450 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 1.2891 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 5.0844 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 0.3065 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -1.4561 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 -1.0172 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 0.7112 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -1.9397 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9275 -0.2093 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -1.5329 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 -1.9004 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 -2.2505 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -2.7708 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 -2.0573 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 -3.0979 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -2.3843 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -2.9047 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 2.9026 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 3.8628 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 0.8449 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 2.5559 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 4.2806 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 2.5617 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 1.3305 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 2.2291 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0475 2.9692 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 3.8274 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 5.8595 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 5.0227 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 5.4196 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 -0.2505 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 1.7378 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 -2.9776 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 0.1066 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4376 -2.2488 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 -2.9239 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -1.6740 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -3.5021 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -2.2384 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1293 -3.1601 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 6 43 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 56928029 > 0.8 > 1 2 4 7 11 9 5 10 12 3 8 6 > 38 1 -0.57 10 0.27 11 0.11 12 0.27 13 0.12 14 0.47 16 0.09 17 0.47 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.84 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.54 7 0.37 8 0.37 9 0.27 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 6 11 13 14 16 17 18 rings 6 16 18 19 20 21 22 rings 6 24 25 26 27 28 29 rings 6 4 5 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0364A71D00000001 > 98.9103 > 50.772 > 10032420 55 17459184075850454539 10050765 1 18410293658086400171 10190108 129 17473557218747110371 10290309 65 18194671794879727016 1100329 8 18122914127255989225 11963148 33 17759239983592202803 12160290 23 17179150416970284374 12236239 1 17096376029221101763 12422481 6 18044352015421897424 12788726 201 17900265199958027634 13140716 1 18335710434130980547 13383668 262 16228318419758050714 13540713 4 18187642544797797095 138480 1 18411139113154685284 14028597 1 17701843169564540033 140371 6 18126573310389596741 14790565 3 17761212519656378345 14955137 171 18270962340900344998 15419008 47 17915449503494541162 15927050 60 18053384589606913814 15961568 22 18339921512294631218 167882 2 18338797926473074529 17980427 23 17987524719117937673 18336668 15 17968948470103443518 19611394 137 18261402178288264226 20028762 73 17187857948184411559 20600515 1 17912653405894544620 21033648 29 17558527150427831299 21133665 82 17977390757592081228 22311459 1 18264488374514961891 22440779 20 16395286639100772011 23366157 5 18041565839902879557 23402539 116 18192147092685259463 23419403 2 18114725088794337551 23557571 272 18052825749483845414 23559900 14 18410005512281751875 249999 5 18339079409913346808 3298306 158 18194409015862974636 3411729 13 18264204875627382288 469060 322 18052264998848676490 5104073 3 18336841866098236115 5171179 24 18337667529725339277 5385378 56 18267595791358035961 59755656 215 18263084477505320916 6669772 16 18127417976091423740 6700243 42 17413338800886559806 67856867 119 18410574024217840871 9981440 41 17903638832127754835 > 564.26 10.84 6.08 1.09 7.91 6.06 0.07 -6.25 -1.22 -10.55 -0.67 -0.95 -0.19 0.89 > 1232.5 > 303.5 > 2 5 10 $$$$