69963764 -OEChem-05042422013D 38 41 0 1 0 0 0 0 0999 V2000 3.0124 0.6429 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -2.0434 -1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -1.5504 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 3.1235 0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -0.0106 0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 1.2966 -0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -2.1584 0.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 -1.9386 0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 1.5037 -0.2624 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -0.7239 -0.9366 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2298 -0.4127 0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3610 -0.4630 -0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2789 0.7439 0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3120 2.0713 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.8328 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 1.2578 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -0.0031 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -0.6020 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 0.1496 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -2.6236 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1702 -0.2654 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 1.9592 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9734 0.8795 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 -0.0302 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -1.2700 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 -0.3172 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 0.7331 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 2.1817 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 2.1683 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -2.1894 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8339 -1.3226 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 2.1105 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 3.9585 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -3.6910 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 2.0899 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 -1.2789 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 3.0076 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0515 0.9142 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 30 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 69963764 > 0.8 > 1 12 14 13 6 9 17 10 8 4 3 2 16 15 11 7 5 18 > 32 1 -0.56 10 0.28 11 0.54 12 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.36 19 -0.2 2 -0.68 20 0.47 21 -0.15 22 -0.3 23 -0.15 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.15 35 0.27 36 0.15 37 0.15 38 0.15 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.62 9 0.03 > 4 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 8 20 cation 5 1 10 11 12 13 rings 5 5 6 15 16 17 rings 5 9 19 21 22 23 rings 6 7 8 15 17 18 20 rings > 23 > 4 > 0 > 0 > 0 > 0 > 1 > 5 > 042B8FF400000001 > 48.1451 > 81.817 > 10014705 185 18409166649365708745 10366900 7 17418381306817804504 11405975 8 18334573560071136626 11578080 2 16771808095230302363 11595378 159 16733246993904683588 12236239 1 17240486896664690130 12403259 118 18121487227682989664 12403259 415 18334292046703730445 12788726 201 18130507427059944177 12916748 109 18335704936245806721 12969540 114 18188475918260157847 13544592 145 18339931419840158622 13675066 3 18114471131725819731 14528608 73 18411698794316176221 14790565 3 18337394846868709753 15099037 51 18409450263194019247 15196674 1 18409449223490310171 15375358 24 18412828009885043166 1601671 61 18040998389145686861 17844677 252 18411424986083227905 17959699 21 18408323310751540504 17980427 23 17679297727145841484 18222031 100 13254799044371399504 200 152 16774078440501729059 20645477 56 18334016107543835653 20645477 70 17560808692989897806 20715895 44 18409164372590358948 21033648 29 18412536631172924913 21279426 13 18195528082608562439 21304253 335 18187368782712490828 21315764 268 18260259737876561469 21452121 103 18411411852458138032 21859007 373 17678435499275788500 22182313 1 18267326312320460763 23227448 37 18337390564384817709 23402539 116 18411975841223796335 23559900 14 18413390926095885038 2916195 48 18409164437484197905 293599 30 18334576815766914989 3004659 81 18335422336066824698 335352 9 18408885105801728198 3472631 163 18187646946153027188 34797466 226 17774450489441371869 34934 24 18409163346261772426 350125 39 18044090151223401978 3759504 43 17748831821702145491 4073 2 18041283274648268658 465052 167 7997972392504008648 495365 180 17632565085466537634 4990 188 18200876180133224383 5104073 3 18333731355296036970 5283173 99 18410855443244139945 59755656 215 18265055739215183550 633830 44 18340761551398321191 90127 26 18260555523704985641 9709674 26 18343028774324099918 > 424.95 12.4 2.58 0.82 4.54 0.14 0.1 5.47 1.43 -1 -0.13 -0.51 -0.14 1.07 > 941.742 > 225.3 > 2 5 10 $$$$