70392615 -OEChem-05102400453D 43 44 0 1 0 0 0 0 0999 V2000 5.9112 0.2633 0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -0.4578 0.0949 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 1.1516 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6715 1.0468 -0.4996 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0958 0.0964 0.6322 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1973 0.7006 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 -0.2915 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -0.5847 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5442 0.8902 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0704 0.7234 1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.7948 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 -0.9501 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 0.1726 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3207 -2.2167 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 0.0290 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -2.3604 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 -1.2376 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 1.2036 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 2.6162 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 2.0895 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5624 -0.8047 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 0.4691 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 1.5653 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 0.5021 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 -1.2202 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 -1.4467 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 0.2957 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4980 -0.1296 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2162 1.5739 -2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5900 1.1178 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 1.6229 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3165 0.0176 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0016 1.0051 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 0.0438 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 -1.6831 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 1.1597 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -3.0987 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 -3.3471 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 -1.4285 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 2.0388 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7569 2.6235 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 3.0266 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 3.2368 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 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 10 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 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 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 70392615 > 0.8 > 2 18 48 71 42 17 9 70 63 61 56 65 41 50 60 49 57 47 39 54 1 77 31 76 51 43 15 53 16 73 8 4 68 69 52 55 62 6 46 44 12 64 7 20 45 5 13 75 58 29 74 37 40 34 23 26 59 66 28 67 3 11 30 14 38 10 72 24 36 25 21 22 33 27 19 35 32 > 20 1 -0.57 11 0.14 12 -0.14 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 0.57 19 0.06 2 -0.81 3 -0.55 36 0.15 37 0.15 38 0.15 39 0.15 40 0.37 6 0.27 7 0.27 8 0.27 > 6 > 5 1 1 acceptor 1 2 cation 1 3 donor 5 2 4 5 6 7 rings 6 12 13 14 15 16 17 rings > 19 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 04321B2700000002 > 46.8543 > 25.372 > 10 15 17967253130283993616 10912923 1 17846492596301808415 11089746 13 17561075930381974480 12236239 1 17489585636656350439 12403259 415 18187088300141925663 12507560 40 18186803539372841215 12523318 42 17022911189717462353 12555020 224 9007053540098249497 12616971 3 17917428662519716503 12633257 1 16370727071224028750 13631057 29 18057876047652441239 13675066 3 17749115461310471103 13760787 5 18131068187022856623 13955234 65 18337392622086323754 14123256 34 9078844021329546984 14528608 73 17275098444575231489 14774955 27 18413668023957387950 15081414 286 18411426094121525980 15183329 4 13614253559288753708 15188451 53 15647061512267074971 15475509 35 16588861270961820554 16079462 125 17822281358589406221 19489759 90 16370725920790023693 19784866 170 18259985985398124742 19784866 240 8142093073679083214 20157964 124 18337946805878897543 204376 136 18343865515425889927 20645477 56 18187080659384478583 20645477 70 18340207367236527631 21033648 29 17749391425996920581 21065199 12 18041001687712237903 21065201 7 16516253920851254763 21452121 103 18261387819906033634 21637258 2 11674871234293219040 22393880 68 12319449966169260837 23081809 10 17203042998458950839 23402655 69 17918273160094969006 23559900 14 17459479844341598607 268830 7 18270123388417606529 2767999 5 18130782378213232256 2838139 119 17846497045487176112 2916195 48 18113897161097287353 293599 30 18341614871480165860 300161 21 18409162212538183815 312425 54 15791721997374714680 3545911 37 18335426763455491807 4325135 7 18201438121318048359 4340502 62 17967255299485227626 465052 167 8070027787687245784 5104073 3 17968662593054370777 542803 24 17489869315357290259 543368 44 17703789241222203833 573450 72 14707215401041322279 59682541 52 16629702690578786012 59755656 215 18409451346027068046 633830 44 17845666828641175135 7970288 3 8430333320072661312 > 375.18 15.8 2.05 1.16 2.73 0.11 0 -9.87 2.65 -3.66 -0.03 2.29 -0.21 0.66 > 769.152 > 219.4 > 2 5 10 $$$$