59946864 -OEChem-05032418223D 49 52 0 1 0 0 0 0 0999 V2000 1.5636 -0.3013 -1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 -0.0939 0.7635 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 2.2539 -0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 1.2689 2.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2695 -1.4221 -0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 4.4117 0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 -2.9662 0.0097 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3209 -0.8510 -1.4596 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4122 3.7510 -2.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5003 -1.9529 0.7106 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8630 -2.8889 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6938 -0.4869 0.3439 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4269 -2.3057 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 0.4395 1.0499 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5666 -4.0963 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 0.2455 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -0.3914 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 1.9212 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 0.6730 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -0.5865 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -0.5522 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 -0.1502 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 0.4771 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 -0.3592 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 3.5481 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 0.4148 3.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 -2.1047 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -3.6727 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -2.5345 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -2.7567 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 0.1816 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 -3.9003 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 -4.9891 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 -4.3443 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 2.0972 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 2.5637 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 -1.0763 -2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 0.0117 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 -0.3550 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -1.5970 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 0.8120 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2152 0.5502 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 -0.6117 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 0.1021 3.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 -0.4680 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 0.9801 4.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 -1.5214 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 4.6544 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 3.0033 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 47 1 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 25 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 59946864 > 0.8 > 2 33 48 52 75 44 58 27 42 77 26 45 30 79 21 68 22 51 65 3 80 67 60 43 13 55 78 40 50 25 4 56 38 35 71 14 62 66 46 10 39 72 12 37 57 41 76 1 59 63 54 24 11 15 61 9 31 20 69 49 64 81 28 7 29 73 36 47 53 23 74 6 8 32 5 19 70 18 17 16 34 > 33 1 -0.26 10 -0.04 11 -0.04 12 0.65 13 0.46 14 0.14 15 0.27 16 -0.14 17 0.1 18 0.28 19 0.08 2 -0.56 20 -0.15 21 0.28 22 -0.14 23 -0.15 24 0.42 25 0.78 26 0.28 27 0.1 28 0.1 3 -0.43 37 0.15 4 -0.36 41 0.15 47 0.4 48 0.37 49 0.37 5 -0.68 6 -0.57 7 -0.59 8 -0.49 9 -0.8 > 6.8 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 9 donor 6 1 8 12 14 16 17 rings 6 16 17 19 20 22 23 rings 7 1 7 8 10 11 12 13 rings > 26 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 0392B77000000002 > 108.9403 > 51.387 > 1100329 8 18126272271715780298 11578080 2 17554290689381838712 11582403 64 16450608884668727429 12293681 160 17486216917997710969 12403259 327 16516505837341146192 12788726 201 17395571693006886923 13009979 54 17774442651031201979 13140716 1 17982429783703082931 133893 2 18339098041608018905 13911987 19 18042424524852499966 13965767 371 17555472625579045552 14178342 30 17056961754601584123 14787075 74 17272262889849373995 14955137 171 17769697223549545304 16945 1 18335434455815674586 19765921 60 17911234241520670069 20600515 1 17770776815129363181 20691752 17 18054809290104001230 20739085 24 18199478670631482695 21421861 104 17988089898544949411 2255824 54 18339356469673914909 22907989 373 16678961132739831908 23419403 2 13415715844188869097 23526113 38 17749668489556869635 23559900 14 18337377327839008079 23598288 3 17183080046096288094 238 59 18261680384240148801 266924 78 18265071274053318761 2748010 2 15968230657656910646 3380486 145 18122350077358417176 350125 39 17975416037974011470 35225 105 17107935529949825632 394222 165 18268707393202445611 404807 78 16523843660909362517 4409770 3 17257924893198355766 474 4 18266451186399094429 484985 159 16604048588241846995 59755656 520 17619660275936375344 6786 2 17111067922565704648 6992083 37 17770230353534279689 81228 2 17538857884002880688 9999458 23 18337100288935825735 > 484.91 5.92 4.42 2.1 5.37 3.52 -1.44 -3.94 0.63 -4.5 1.37 1.36 0.61 -1.51 > 1046.086 > 265.8 > 2 5 10 $$$$