54676522 -OEChem-04252410363D 49 53 0 0 0 0 0 0 0999 V2000 -3.7692 -0.5162 -1.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 3.1509 -1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 1.1085 1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 0.0581 1.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 -1.2408 -2.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 1.9677 -2.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -5.4854 0.3442 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5718 -5.9095 1.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -5.1757 0.6978 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.2628 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -0.0783 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 0.9191 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 -1.5628 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 0.5485 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 1.0245 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 0.6804 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4395 2.2220 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -0.6585 -1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 2.0303 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 -2.3946 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 -1.9281 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 0.1419 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 3.2537 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -3.5916 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -3.1251 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 -3.9568 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 1.3233 1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 2.3882 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 0.2245 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 4.4274 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 1.4155 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0101 3.5583 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9717 0.8666 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 4.5767 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 -0.3611 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 -2.1743 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 -1.2988 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 -4.2154 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 -3.3785 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 1.7822 2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 1.6160 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2517 -0.2047 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 5.2179 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 0.8970 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -0.3554 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3850 1.9202 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 3.6731 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0342 0.9408 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 5.4833 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 44 1 0 0 0 0 4 15 1 0 0 0 0 4 45 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 22 1 0 0 0 0 16 27 2 0 0 0 0 17 23 1 0 0 0 0 17 28 2 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 29 2 0 0 0 0 23 30 2 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 27 31 1 0 0 0 0 27 40 1 0 0 0 0 28 32 1 0 0 0 0 28 41 1 0 0 0 0 29 33 1 0 0 0 0 29 42 1 0 0 0 0 30 34 1 0 0 0 0 30 43 1 0 0 0 0 31 33 2 0 0 0 0 31 46 1 0 0 0 0 32 34 2 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 34 49 1 0 0 0 0 M CHG 2 7 -1 9 1 M END > 54676522 > 0.8 > 7 4 16 10 13 8 12 6 11 15 2 1 9 14 5 3 > 48 1 -0.23 10 0.42 11 -0.12 12 -0.12 13 -0.14 14 0.05 15 0.05 16 0.03 17 0.03 18 0.71 19 0.71 2 -0.23 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 0.13 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 0.91 > 4 > 12 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 1 11 14 16 18 22 rings 6 13 20 21 24 25 26 rings 6 16 22 27 29 31 33 rings 6 17 23 28 30 32 34 rings 6 2 12 15 17 19 23 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03424C2A00000007 > 132.136 > 61.034 > 10074138 170 17620469550827017339 10554248 39 10737852097455951369 11399510 152 17902838199681725673 11552529 35 17328288660121249688 12293681 160 17407932836903586175 12608794 3 18192407845161795600 12788726 201 17401507947949178494 13140716 1 18338799030211227798 133893 2 18198038362007068007 13540713 5 17917982877036964335 13955234 65 18338251396406375793 14068700 675 17626363646807940381 14202776 33 11304374333190284194 14955137 171 17842301188787861999 15347590 135 17899976033207197602 15878777 1 8024972498008796286 16090146 7 17903619023817700126 17980427 23 17627790808700732777 17980427 26 18342733031122705765 1813 80 17980211789962249575 18681886 176 17130724789752173445 19319366 153 18270960271401198431 20587220 46 14729271646743134298 20739085 24 18334293192916894044 21033650 10 17555755539164766860 21120745 212 17474412183383808758 21796203 349 17763504679610047787 23366157 5 18412548678233968537 23559900 14 18042141886013374721 244849 19 17896028859550790877 24893989 43 13993745763047439641 283562 15 17837765987197510535 3380486 145 17763996122536471094 3552219 110 17542536863042306102 376196 1 17488469748292478980 394222 165 18131363994300023139 4058900 60 18269286801217987369 4409770 3 17399783294988334102 4616759 239 16675256277435494058 474 4 18341053016369183385 5171179 24 18119516653621724613 57527358 35 16414330425728058682 59554788 281 18124594451057161444 6058803 2 18131346393988293487 6086070 43 18053664669009669869 6371380 46 18270130131786013964 6697151 62 17975959991851507175 6700243 42 11965877748920706584 7288768 16 18126286582483481221 79837 15 18050568748532861914 9896288 288 17547574142716212184 9981440 41 17486215814264715132 > 647.77 8.8 7.38 2.08 7.78 15.06 -0.65 -12.88 4.12 -8.74 3.34 0.55 -0.91 -1.16 > 1466.425 > 333.8 > 2 5 10 $$$$