46359012 -OEChem-04252411543D 47 50 0 0 0 0 0 0 0999 V2000 2.6477 1.7493 1.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -2.3895 -0.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 1.1539 -0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 1.1489 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 1.2143 0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 -0.6475 -0.7075 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 2.3845 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 1.3698 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 3.0759 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 0.4087 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 2.1027 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 1.7298 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 0.5345 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 0.4734 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1032 0.4180 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6927 -0.7382 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 -0.9910 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 0.6042 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 -1.7810 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 -1.7892 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3018 -0.4439 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9196 -1.6161 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 -2.0549 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -2.8709 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 -3.0457 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 3.1528 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 1.9273 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 0.7883 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 3.7437 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 3.7151 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 -0.2044 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -0.2692 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 1.5457 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 2.7170 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 1.2709 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 2.1493 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 1.0078 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 0.5547 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9445 -1.4523 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 -1.0494 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6912 1.5148 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3276 -2.6957 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3216 -0.3433 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6453 -2.4132 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 -1.7045 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -3.2792 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -3.5786 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 35 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 46359012 > 1 > 2 80 28 101 29 18 1 82 35 93 53 81 79 66 92 90 71 57 23 119 95 61 72 4 102 73 69 27 118 17 24 51 78 76 85 52 13 9 114 37 59 117 25 14 60 109 94 50 58 44 54 20 77 43 106 21 30 89 42 68 103 39 11 5 65 3 49 26 96 70 10 12 63 113 104 83 22 67 31 116 46 34 48 107 99 62 88 19 40 16 97 45 100 6 74 112 56 55 84 47 15 8 33 7 64 115 91 111 86 105 36 41 110 75 98 87 108 32 38 > 32 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.27 14 0.3 15 -0.15 16 0.23 17 0.18 18 -0.15 19 -0.15 2 -0.28 20 -0.04 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.01 3 -0.82 35 0.37 36 0.27 4 -0.73 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.03 6 -0.57 7 0.06 > 7.2 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 4 3 5 6 13 cation 5 2 20 23 24 25 rings 5 5 6 13 15 16 rings 6 15 16 18 19 21 22 rings 6 3 7 8 9 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C361E400000002 > 38.2358 > 45.779 > 10316853 100 18115033007916961459 11595378 159 16415211026861659923 12107183 9 18124885560394772361 12166972 35 17386573453724539814 12467345 10 18343302565451077235 12553582 1 18339910525024587142 12596602 18 17489307524638779682 12778500 126 18059866025821210945 13150687 139 17824567355771947180 13402501 40 18260831514077297354 13464513 79 18335419050485525458 13533116 47 18410856611844015963 13583140 156 18200858643713644445 1361 2 18410575089227929379 13617811 41 15357697496888845551 14211702 104 17896610673027534715 14251740 57 18273219672637455278 14863182 85 18335702784430255244 15110567 62 18335138695878367178 15250474 111 18199181983318570479 15324115 91 15792010030797680546 15721738 202 18343306972182683595 15927050 60 17836929267585965532 16992610 120 18120662598949027108 17492 54 17677918823969394550 17818456 19 18056768637336961305 17857418 61 18410573994348196767 1813 80 17530966864821965605 1979834 28 18202278087629171106 20645477 70 18040995197557990700 20775530 9 18050838919472816706 21197605 99 18193279821511156842 21315763 178 18343299301307405413 21421861 104 18340778065194470929 21859007 373 17971472893700193053 22224240 67 18338229488237641176 23559900 14 18409722989586170081 3117164 225 18127136282082053913 338550 245 18190745425791929263 345986 75 18340477855485961361 3633792 109 18335972109577585943 3680242 22 18260543390491368722 3737641 26 18267866082345597358 4340502 62 18271517715412580304 46194498 28 17313385677016601532 463206 1 18337953509969684731 5104073 3 17916033532899011601 5309563 4 18409726244738915700 59755656 215 18186512216241654295 6443956 14 18408323280897662212 > 482.83 13.15 3.49 1.12 14.75 0.72 -0.02 6 2.04 -3.53 0.17 -0.44 -0.06 -0.6 > 1045.687 > 263 > 2 5 10 $$$$