1077532 -OEChem-03282422383D 60 64 0 0 0 0 0 0 0999 V2000 -3.2362 0.9597 2.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 3.5414 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 -1.1051 0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 1.1590 0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -0.2568 -0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 2.0618 -0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -1.8103 0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 -2.4564 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -3.3177 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -3.0578 -1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 -4.7656 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -4.5065 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -5.3624 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 1.5461 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9536 0.3395 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4528 2.3830 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0647 0.0449 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 1.3672 -2.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -0.0253 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -0.8801 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 0.5217 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 1.2357 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 0.8988 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 1.4950 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 2.3977 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 0.7299 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 0.4494 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 3.0761 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 1.4796 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 2.8287 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 -0.9713 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -2.4890 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 -3.3329 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 -2.9069 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -2.4662 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0341 -3.0435 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 -5.3671 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -4.8101 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -4.5370 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -4.9262 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -6.3760 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -5.4500 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 2.0927 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9441 0.6061 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5938 -0.5284 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 3.0976 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3589 2.9492 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0497 -0.3579 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3180 -0.7012 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 1.2484 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6426 1.6952 -2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 1.0348 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 2.5276 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -1.4385 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 4.0931 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7735 1.3268 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 3.6294 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 -1.0535 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 -1.4033 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 -1.5742 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 25 2 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 4 52 1 0 0 0 0 5 19 1 0 0 0 0 5 26 2 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 7 20 2 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 53 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 1077532 > 0.8 > 1 8 3 12 11 6 5 10 2 4 9 7 > 28 1 -0.57 14 0.3 19 0.27 2 -0.57 20 0.49 21 0.03 22 0.01 23 0.62 24 -0.15 25 0.62 26 0.5 27 -0.12 28 -0.04 29 -0.15 3 -0.52 30 -0.15 31 0.14 4 -0.73 5 -0.62 52 0.37 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.23 7 -0.85 8 0.37 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 4 donor 1 7 donor 3 3 7 20 cation 5 14 15 16 17 18 rings 6 3 19 20 21 22 24 rings 6 5 6 19 22 25 26 rings 6 6 26 27 28 29 30 rings 6 8 9 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0010711C00000001 > 85.3399 > 50.804 > 10693767 8 18058726884351320998 11135609 187 18342173388595184716 11135926 11 18411981317844941269 11421498 54 17488754380438677641 11488393 25 18118392943746964239 11991303 11 18191595356869888126 12160290 23 17690595242948104171 12741549 16 16459641539788657662 12788726 201 17907005528374938722 13140716 1 18267889253477375266 13257819 101 17385995157651867189 13540713 4 17555178317905458944 13673619 4 12823293520656503665 13690498 29 17476950290323499916 13911987 19 18410019848498061749 14784336 7 17917709080665460616 14790565 3 18410293635472022332 15475509 84 8358262600915156151 15705408 1 17979934713147660142 15840311 113 12829495831135465837 16728300 4 17389922493428657906 17138139 8 17702362118020930111 19427546 20 17833841838893433684 20028762 73 18200875055142001878 20197701 30 18409450318685748202 20775438 99 17196257031762355045 21033648 144 18260552238292692441 21033648 29 18337387265797992464 21344244 246 18271247110154343478 21521239 73 18131346423372758333 21641784 216 16749605841614630964 21859007 373 18114447999497025244 22121540 332 17459454581707311708 22393880 68 18341322362637584845 23559900 14 18192427468524720107 23569917 315 18343869900735731558 249057 3 18409173229936374276 2747138 104 9511473208502984780 3103668 31 17904477755822946223 335352 9 18410862066906526668 376196 1 18187362129923713115 38695281 34 18410011048082957699 3882209 13 17396682199978534602 4058900 60 18334581217786724489 44802255 64 18041573554102194636 46194498 28 18047174277861992069 57307002 29 18118997838952366446 6691757 9 18129952286132228040 6898599 12 18047764985677721196 > 601.32 12.73 6.01 1.4 9.85 9.68 -0.08 -13.36 -6.09 -4.22 -0.28 1.72 0.27 0.29 > 1306.3 > 322.3 > 2 5 10 $$$$