119369 -OEChem-05042412263D 61 64 0 1 0 0 0 0 0999 V2000 -2.3477 -1.9030 1.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 1.1861 1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 -0.5743 -0.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 2.0326 1.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 -0.7132 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 1.7633 -0.2882 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7384 2.2669 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 1.7173 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 0.3076 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 0.2160 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1883 -0.7734 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4749 0.0237 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -2.0917 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 1.7427 2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 3.4208 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -1.2354 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9486 -1.2879 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0512 -2.3458 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 -1.0993 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 -0.0599 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -2.0113 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 0.0687 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5915 -1.8828 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -0.8426 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 0.2592 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 0.1483 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 0.8022 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 -0.6212 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 0.6821 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 1.6351 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0689 -0.7413 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5965 -0.0896 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5899 2.3717 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 3.3632 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 2.0024 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 2.2033 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 1.9682 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -0.0609 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -0.0641 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2025 0.8328 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0004 -2.9401 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 0.6744 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 2.2985 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7582 2.0112 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 4.1320 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 3.6387 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 3.6484 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0173 -1.4798 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 -3.3689 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 0.6547 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 -2.8247 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 0.8994 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -2.6000 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 -1.4132 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 -1.1309 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 1.1826 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 2.4397 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 2.1062 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 1.0183 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7146 -1.3421 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6530 -0.1832 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 25 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 2 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > 119369 > 1 > 2 43 36 41 44 29 13 42 32 37 9 18 51 23 22 28 45 1 15 12 6 30 39 38 21 24 40 20 4 10 49 52 5 26 31 35 34 47 14 46 48 11 7 19 16 25 3 50 33 27 17 8 > 43 1 -0.57 10 0.3 11 0.12 12 -0.15 13 -0.15 14 0.27 15 0.27 16 0.54 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 0.54 26 0.09 27 -0.14 28 -0.15 29 -0.15 3 -0.48 30 0.14 31 -0.15 32 -0.15 4 -0.81 40 0.15 41 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 6 0.41 60 0.15 61 0.15 9 -0.14 > 7 > 8 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 6 19 20 21 22 23 24 rings 6 26 27 28 29 31 32 rings 6 9 11 12 13 17 18 rings 7 3 6 7 8 9 10 11 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0001D24900000002 > 129.9409 > 40.605 > 10 15 17676493821632923992 100830 39 18411416189794721664 10299344 5 18259701207771021814 10369192 42 17918273151473250015 10454371 7 18410296934012388469 10670039 82 18342455924107070929 11007060 377 17603303782020838200 11315181 36 15936410044304493199 11578080 2 16055495864361316725 11991303 11 17916865862996231350 12082328 90 17989489597973330140 12166972 35 18335137635454130444 14118638 360 18341609287427088791 14251764 18 17967530182124819374 14294032 229 18198071279217504880 14856354 85 18343303695312261007 15183329 4 18113617889850217184 15301273 46 13334730220460786202 15419008 47 17561357392331723216 15439362 3 13178855665353192147 15604295 49 18268146639022791528 1577012 14 18259704489490045788 15961568 22 18260829289099420717 17686467 74 18115867571633147739 18603816 31 10447920655692523157 18608769 82 18272085036861824463 19611394 137 17605288465487410547 20721686 56 16950567721965852741 21033648 29 18341599469838225640 21223535 225 17203045167217534536 21236236 1 18408882932379237235 21315759 40 18260264144786709156 21792961 116 17703791396836999570 21792965 169 18115324340744871564 21927370 108 18041852821887818795 23198884 109 18259702315318702826 23576562 1 18124598837004637508 249057 25 17894919550664561478 2838139 119 18113620088631113788 4098825 35 18129948875305942622 4197921 191 18186800279867021344 4325135 7 18186799184054236335 4403749 210 12685102522326081624 44555599 121 18040442114030561556 445580 37 18413393137297063373 6523845 18 16271920532694466591 9996256 80 18335697230615736582 > 631.86 23.69 2.6 1.47 37.76 1 0.11 1.18 -2.13 -4.79 0.18 -0.13 0.77 -1.84 > 1370.02 > 343 > 2 5 10 $$$$