23659941 -OEChem-04182415403D 44 46 0 1 0 0 0 0 0999 V2000 -3.0852 1.3348 -0.7938 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -0.0965 -1.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 -0.9088 0.3030 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5197 0.0265 0.5452 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.6123 -0.4877 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 -0.0717 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 0.7594 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 0.2032 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1383 -1.2139 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 0.5525 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 -0.2652 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7749 -1.1883 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 -2.1781 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -0.8142 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 1.3952 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 0.7371 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9237 1.3561 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -0.6394 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 1.5698 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3508 1.0774 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 -1.2063 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0109 -0.5969 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0828 0.6549 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 -2.0997 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1239 -1.3058 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 -1.2943 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7560 -2.1679 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 -2.9460 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -2.1289 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 -2.4756 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 -1.7624 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 2.2154 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 1.7729 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9881 2.3298 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 -1.4496 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 2.5048 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4105 0.7978 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0815 1.2881 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2748 1.9962 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -1.1330 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8515 -2.1223 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9268 -1.1210 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0551 1.0946 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2724 -0.1355 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 21 1 0 0 0 0 2 44 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 11 1 0 0 0 0 7 17 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 12 22 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M CHG 1 3 1 M END > 23659941 > 0.8 > 1 7 10 12 11 13 5 8 4 9 3 6 2 > 34 1 -0.08 10 0.03 11 -0.11 12 -0.15 13 0.51 14 -0.15 15 -0.15 16 -0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.37 21 0.28 22 -0.15 23 -0.15 26 0.15 27 0.15 3 -0.18 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.84 42 0.15 43 0.15 44 0.4 5 0.33 6 0.33 7 0.04 8 0.1 9 0.37 > 5 > 6 1 2 acceptor 1 2 donor 1 4 cation 5 1 3 5 6 7 rings 6 5 7 12 17 22 23 rings 6 8 10 14 15 18 19 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 016905A500000001 > 77.5277 > 30.516 > 10 15 18339068389702531448 10299344 5 17312820463836700850 10638233 991 15647058165917891340 10673678 19 18119536690103745612 11089746 13 16128653076530752481 11315181 36 18343585153341230441 11524674 6 17846777421237368839 11719270 70 18272929406385026342 11796584 16 18335417998039417850 12166972 35 18411139155661857449 12236239 1 15791728594238206837 12516196 113 18272367577090690376 12616971 3 16988835111789838461 13402501 40 18410291406700617199 13533116 47 15554452868921658470 13668630 136 17561082509981851807 13685833 64 18201721747482218506 13914758 101 16773803558753251969 14170010 4 18131066052608869880 1420 363 18342175561784806784 14251757 52 17676211303680826428 14251764 18 17894910733086308491 14251764 46 18411134731791930864 14341114 176 18411136960985881424 14617045 38 18260830384173935211 14933364 13 18408884040312208913 15183329 4 18408605829320453664 15419008 47 18411694378974602249 15461852 350 18409442610358883583 15510794 2 18342175579561151730 17844677 252 18334016103001565589 18927931 339 18187081789483363511 19489759 90 17894908534595828937 21150785 3 16950287316709733142 21267235 1 18272374165401613288 21781055 127 18266765514530400005 21792961 116 18339651049318739886 220451 1 16732978726283957699 2215653 11 18343581832904151534 22224240 67 16128648657331333494 2297311 6 18260548918335577429 23035841 295 17676202468104630769 23081809 10 16081081558956389584 23402539 116 18336538396467193631 23522609 53 17023760995899439460 23559900 14 18338791312281812145 29717793 49 17418095412567964420 3004659 81 18187082862460315984 328311 84 18343303669331388719 34797466 226 18260837012210137668 3545911 37 18408037407953269297 3633792 109 16916791726099343943 4073 2 18040997409914255834 4214541 1 18334853935741915033 4325135 7 17240768380732359398 445580 37 18187369787782304157 5265222 85 18115598174241974246 542803 24 16298384660487515281 59755656 215 18408885109558735462 59755656 520 18040145237148412779 > 461.35 21.79 1.63 1.06 4.13 0.18 0.23 1.75 3.28 -0.41 -0.21 1.41 -0.01 2.24 > 979.943 > 260 > 2 5 10 $$$$