60167875 -OEChem-03292405483D 46 49 0 0 0 0 0 0 0999 V2000 -7.4769 -1.3019 -1.4409 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 -2.3742 0.4053 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6424 -2.4463 -1.2109 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 0.4571 -0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 1.4950 -0.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6736 0.2611 -0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5585 0.4791 0.6784 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8304 1.6579 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 1.4502 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 0.3737 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 1.0652 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 -0.8339 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 0.7555 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 1.9524 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 0.8652 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 0.5629 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 1.7599 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 -0.8409 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8741 -1.9921 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9514 1.3690 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 -0.2630 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6473 -2.0316 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5656 1.8006 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -3.1681 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7930 -0.4081 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 -3.1876 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7220 2.5868 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9231 1.5632 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4897 -1.6069 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 1.9812 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 2.4750 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -0.1663 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 0.3656 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 2.4881 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 0.0425 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 2.1426 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 -2.0248 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 -1.0328 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7336 -2.0733 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 2.7150 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -4.0659 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4933 -4.1018 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5796 2.7199 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0997 3.4851 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0858 2.4870 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5573 2.2654 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 10 2 0 0 0 0 5 20 1 0 0 0 0 6 18 1 0 0 0 0 6 20 2 0 0 0 0 7 25 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 60167875 > 0.8 > 3 12 34 17 24 15 33 6 26 18 35 2 31 29 32 9 5 21 23 16 13 1 8 19 30 4 11 28 22 27 20 14 7 25 10 > 38 1 -0.34 10 0.41 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.31 19 -0.15 2 -0.34 20 0.48 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.17 26 -0.15 27 0.14 28 0.16 29 1.16 3 -0.34 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 46 0.15 5 -0.62 6 -0.62 7 -0.62 8 0.51 9 -0.14 > 5 > 8 1 4 donor 1 7 acceptor 3 4 5 10 cation 3 5 6 20 cation 6 12 18 19 22 24 26 rings 6 5 6 10 12 18 20 rings 6 7 15 21 23 25 28 rings 6 9 11 13 14 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 039616C300000003 > 93.2173 > 40.769 > 10 15 16702296871121783985 10299344 5 18413110558524333064 10319926 262 17561358470616109017 10595046 47 18410578375125609608 10677351 14 18187085031539997068 10939801 23 18129097990997938926 11497681 19 18408324380709697796 11646440 116 14836405834786376714 12144603 126 18341907280958952385 12236239 1 18341898476291663536 12596602 18 18131070420226489912 13533116 47 18409451363064661688 1361 2 18260551113106005506 1361 4 18408887364543400379 13692114 37 18409162247868918794 13782708 43 17531805741171016530 14211702 104 18341339924426925495 14251764 18 18272090521640517645 15119646 104 18335986393699691824 15183329 4 18259982678183895947 15352257 5 18334858311680775419 15467298 65 18411972581328950671 1577012 14 18413112749063486897 16067689 302 18335146436037805995 17134984 74 17603863425139858610 17492 89 18121216477365983514 19841028 212 18333728013780559299 19958102 18 17749109976157374939 20028762 73 18339922598447448034 20567600 247 18409446985875503315 21130935 74 18412265021297950570 21197605 99 18411139139157201798 21585483 132 18336812157209023811 23081809 10 18411706477907491833 23522609 53 18197528205660774200 23559900 14 18188212129695800825 3663271 9 18343305855195605081 397830 11 12894775000223013549 4046055 25 18260831479538860821 4073 2 18187374280581391720 437795 163 18338801250704357007 439807 62 18411698794796146083 44880568 143 16660638549136336421 45377200 153 17059501871095360270 46194498 28 17095249120703313868 531348 171 18262515889235818285 5874358 3 16557038269560218159 9555976 147 17916595223894836985 96874 4 18412256225342545763 9831232 110 18056487153907460014 9962374 69 18260545590321531138 999808 66 18114473348725737915 > 555.06 23.79 3.25 1.08 9.2 1.98 -0.04 11.16 -1.07 -3.3 0.28 1.03 -0.08 -3.91 > 1231.771 > 296.8 > 2 5 10 $$$$