60190934 -OEChem-04232421003D 60 64 0 1 0 0 0 0 0999 V2000 0.3271 -2.4634 1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 1.9224 0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 -0.2859 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 -1.7684 0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 1.8435 -0.2622 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -0.5469 0.2892 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1687 -0.5319 0.7503 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5444 -1.1344 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 0.8190 0.4102 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4655 -2.1983 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 0.7214 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -3.5020 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 -2.5348 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 1.8418 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 0.8147 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 -4.2692 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 -2.7510 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 -3.5557 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -3.1829 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 0.7972 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 2.9734 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 1.9366 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0483 3.0224 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 1.9857 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 0.8122 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 3.2066 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2374 0.8593 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 3.2537 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 2.0800 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3835 -0.1651 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -1.2704 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -0.5890 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -1.5587 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -0.3810 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3565 1.0873 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 -2.2900 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 -3.1763 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -4.2094 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 2.7057 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 0.8847 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2677 -0.0914 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 -5.2938 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -4.3571 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -1.6636 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 -3.0107 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -2.6541 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3058 -4.1909 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 -4.0598 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 -2.3956 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -0.0426 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 3.8332 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 3.9172 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3336 1.8968 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 -0.1535 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 4.1415 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 4.2036 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9612 2.1885 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8007 -1.1712 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7869 0.4408 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 0.2035 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 1 0 0 0 0 2 53 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 15 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 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 14 21 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 52 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 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 60190934 > 0.8 > 1 11 15 17 16 10 13 12 9 8 5 14 2 7 6 3 4 > 31 1 -0.57 10 0.3 11 -0.14 12 0.06 13 0.57 14 0.1 15 0.28 2 -0.68 20 -0.15 21 -0.15 23 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 39 0.4 4 -0.66 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 7 0.44 9 0.37 > 7 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 5 12 16 17 18 19 rings 5 4 6 7 8 10 rings 6 11 14 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 5 6 7 9 11 14 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039670D600000001 > 106.5066 > 56.05 > 10616163 171 18267584607542648137 1100329 8 18265893738478231221 11135609 187 18264473019833312477 11136131 41 18189325789072639154 11513181 2 18131350770022522591 12156800 1 18120968193194781102 12293681 4 17973164225402759346 12788726 201 17904494243869280708 12838862 33 18266439027932241853 13122387 1 18267018350290400559 13140716 1 18122900103659876761 1361 2 18337954489823342153 13692114 37 18200015369823658730 138480 1 17329992395947758243 14117953 113 17546999737752248535 14765038 42 18130242483939616457 14790565 3 18338802204292812516 14866123 147 18410287055957041618 15131766 46 15287351962735425900 15320467 1 18410575132525313407 15968369 153 18055357091918415063 16728300 4 16885244371151533922 17138139 8 17771309159483405269 18681886 176 18335698368819740672 19319366 153 17821728329789373298 19591789 44 18266741281380306551 19930381 70 17976821991566183649 20028762 73 18343862230187228975 20580484 21 16538769458052429865 20764821 26 18193000546005529591 20775438 99 18272928285250837510 21133410 62 18188190062992338127 21133410 90 17058376018981705923 21197605 99 18339086011795207843 21236236 1 18268709592679277584 21796203 349 17042924207707656699 22393880 68 18123193407118789773 23516275 137 16987741038160359375 23558518 356 17900262206407831512 23559900 14 17617653254998563265 3052486 1 18335142046353498742 338550 245 18262804098077294381 38695281 34 18337953376883785817 463206 1 18267022932999542773 469060 322 16805594923674101007 5171179 24 17484512696523178624 5486654 2 18410858754917347204 5776283 40 18198079005842188478 6036956 94 16385658714615238236 653340 110 18053653965529012720 > 589.82 10.68 5.63 0.99 1.01 3.83 0.01 -6.93 0.16 2.93 -0.17 -0.25 0.68 -0.25 > 1289.902 > 321.6 > 2 5 10 $$$$