60511319 -OEChem-05042400293D 59 62 0 1 0 0 0 0 0999 V2000 -4.6672 -1.6749 -1.9385 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 3.1222 0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7863 0.6489 -1.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 2.2545 0.6606 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 0.9376 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 0.8244 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 2.1429 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 3.0486 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 1.8153 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 2.4938 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 1.3020 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 1.7751 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 0.7601 -0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3447 2.0091 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 0.6752 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0926 -0.4085 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 0.2859 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -0.7516 -2.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 -1.5427 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -0.3733 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 -0.9544 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 -2.6080 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5322 -1.4436 1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3169 -1.0717 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6856 -2.5593 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 -2.0127 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8164 -2.2471 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 0.0461 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 -3.1883 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9537 -3.3055 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 2.6802 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 4.0419 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 3.1858 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 1.0711 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 2.7221 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 3.2336 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 1.5759 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 0.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 1.1575 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 0.7301 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 2.3662 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 0.5342 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 1.6890 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 1.3708 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 0.9535 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -0.0523 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 -0.8022 -3.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 -1.0861 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 0.4937 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 -3.4821 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -1.4046 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3048 -3.3905 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -1.9384 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8753 -2.3556 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4092 0.1476 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8918 0.9920 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2460 -0.1275 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -4.0127 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 -4.2211 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 42 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 60511319 > 1.4 > 2 80 68 43 35 105 14 72 11 101 96 10 6 103 4 23 21 84 95 15 46 98 86 87 90 5 63 42 12 71 37 47 66 91 82 93 44 3 36 45 25 24 28 70 52 53 17 97 1 69 19 18 92 78 73 102 83 22 34 59 76 40 7 100 104 29 30 62 99 75 61 51 94 20 85 56 26 41 88 16 67 8 65 58 60 77 79 39 64 54 74 89 32 27 50 81 55 9 33 48 31 49 57 38 13 > 37 1 -0.36 10 0.27 11 0.27 12 0.33 13 0.44 14 0.57 16 -0.14 17 0.54 18 0.28 19 0.08 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 4 -0.81 42 0.37 46 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.73 7 0.3 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 1 13 15 16 18 19 rings 6 16 19 20 22 23 25 rings 6 21 24 26 27 29 30 rings 6 4 7 8 9 10 11 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 039B545700000002 > 68.9725 > 50.776 > 10074138 170 16843618058734533273 10169797 241 18202006572918516022 10622 236 18263639568201171594 10670039 82 13117994492092294108 10908659 184 18059863865437531631 10928967 22 18201714115515433103 10939801 23 18200872989536681582 11497681 19 18337395921301097926 117089 54 18190468336562812795 11809386 21 18339924818575865729 12144603 126 18341626892788335048 12166972 35 18113341907614556006 12422481 6 17131844157319772373 12717326 150 18191314771141909811 1361 4 18263368160385410947 13782708 43 18040713679773875875 14211702 104 18340773633147151654 14251764 30 18261673757306129845 14347332 77 18409451375553956985 14480069 147 18334016081842961155 14951699 99 11455893584926238643 15019793 15 17979917430031461731 15320294 125 18060703892573632911 15352257 5 18187369856612530971 15475509 35 18413388757010904488 15728490 51 18272083899723892246 15728490 83 18340209570554646363 16114785 44 14619956977372438361 16989378 47 17967524666848780802 19315092 285 18343869926774242456 19841028 212 17772739714612092271 19958102 18 17676491687197812507 20028762 73 18265612075393982458 20567600 247 18408042922406414978 208703 8 18410852135850485266 21033650 10 15936684866176961501 23522609 53 17980519846650408289 23569943 247 18410016537959349363 24983565 74 18126277786787163367 25269216 80 16298387977172978211 2748736 6 8502376607146569699 2838139 119 8646473125352900832 393628 194 9006792990287049059 4015057 19 17749122079845018328 4058900 60 9151169870461638012 4169191 19 10159700183693113971 437795 163 18410576197977441432 439807 62 18335141994803211611 445580 182 16558760005446599985 44880568 143 16298383552570603070 46194498 28 17096089215599542652 5104073 3 17059495282921274465 513202 73 18409172117413354345 5874358 3 16629099162038207263 613672 6 17489022643843498868 6201320 77 17751107832488851459 6431902 208 18410852127349929046 66674814 147 18040719121856221018 7970288 3 18265897033245473163 96874 4 18410570678169701258 > 584.83 21.38 4.07 1.67 2.72 0.5 0.48 21.16 -1.82 2.21 -1.38 -2.01 -0.05 -1.13 > 1248.767 > 322.5 > 2 5 10 $$$$