23724343 -OEChem-05052421163D 36 38 0 0 0 0 0 0 0999 V2000 3.7042 -1.6035 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 1.5168 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -3.1496 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6709 1.2554 -0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.2432 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 0.8112 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -0.8417 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 -0.2686 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 0.5812 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -0.5091 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -1.1190 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 2.1116 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -1.9721 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5960 0.2805 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 0.5448 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 -0.0744 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 -1.8271 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 2.3136 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0418 1.2227 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -1.0375 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -2.0911 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5491 1.3787 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 2.7204 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -2.1590 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 2.9771 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 0.7415 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 1.5670 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 -0.9218 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 -2.6885 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 3.3238 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1157 1.3850 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 -1.2628 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 -3.1172 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 3.3572 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 2.5812 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1075 3.2028 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 9 2 0 0 0 0 3 13 2 0 0 0 0 4 22 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 16 2 0 0 0 0 10 15 1 0 0 0 0 10 17 2 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 23724343 > 0.6 > 1 82 83 17 61 64 39 43 55 4 81 41 53 62 15 51 21 63 18 80 34 38 59 2 84 8 78 52 5 33 79 14 57 76 30 32 71 13 47 22 31 20 73 50 19 58 77 6 37 69 46 7 44 56 28 45 60 35 11 72 67 49 36 68 66 12 54 48 40 16 75 74 29 25 70 10 27 42 9 65 23 3 26 24 > 33 1 -0.23 10 0.1 11 -0.05 12 -0.15 13 0.71 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.42 23 0.06 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.6 6 0.09 7 0.03 8 0.08 9 0.47 > 3.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 1 6 7 8 9 13 rings 6 10 14 15 17 20 21 rings 6 6 8 12 16 18 19 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 8 > 016A013700000001 > 82.4321 > 40.622 > 10411042 1 17761773967099545050 10595046 47 18413385437138269351 10835480 77 18409726249223735069 10906281 52 17895209817465849692 11089746 13 17846773018331075472 11595378 159 16443613610877181701 12107183 9 17906734704726555731 12236239 1 18060138760449900222 12788726 201 17417534592892104953 13073987 5 18335140886744159355 13167372 99 18410573977010143480 13785724 45 17906449931801413818 14341114 176 18410017624041930261 14528608 73 18412825823920678510 14790565 3 18338519771711948564 14933364 13 18410015454814569793 15183329 4 18411982442551847241 15196674 1 18410575106143235618 1601671 61 18409447003335161436 17844677 252 18338525243315647777 18335252 98 18408889568948111787 18608769 82 18337113484025080667 20157964 124 18411418371949097527 20281389 69 18186518774720369509 21033648 144 18334287640135454399 21033648 29 18270672207675832368 21279426 13 18341056246199998782 21304253 335 18334300880992159116 21315763 129 18339079392627716084 21421861 104 17896310325515703786 21709351 56 18339074998881415053 21859007 373 17170380833129955693 23402655 69 18341892999954802886 23559900 14 18341608209400347027 239999 70 18272094872938572726 245318 6 17172099648481918860 29717793 49 17632019667558997516 300161 21 18335135384727282263 3004659 81 18408323272528961816 335352 9 18410576211163212470 34797466 226 17845946219988632327 34934 24 18411133632407254455 350125 39 18408884036729495612 3545911 37 18410575089496096921 38695281 34 18272370884374134422 4073 2 18041002885771062050 4214541 1 18410293623125119111 4340502 62 16298380284733388954 5104073 3 18259706675180202211 543358 83 18339364063202779738 59755656 215 18410578349350011604 77779 3 18410575093633185427 8272917 22 18411983533890206902 9995097 60 18408884022989759181 > 444.87 16.24 2.84 0.62 6.1 0.16 0.01 -8.55 -0.42 0.42 0.18 0.15 -0.07 -0.25 > 977.499 > 238.1 > 2 5 10 $$$$