63042317 -OEChem-05062415013D 39 41 0 1 0 0 0 0 0999 V2000 -1.2478 -2.1494 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7591 1.8476 1.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 -0.1828 -0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 1.6007 -0.4496 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 -0.1580 -0.4700 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2232 1.2731 0.5163 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9240 0.5083 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4334 -1.0545 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2724 0.3609 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 -0.2983 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -0.9619 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -0.5881 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 0.3253 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -1.9187 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 -0.1289 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -2.3591 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 -1.4671 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 0.7900 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 2.1048 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 2.4561 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.6249 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 2.0977 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 -0.2542 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 1.1930 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -1.4630 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 -1.9162 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 0.9357 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5805 -0.4202 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 0.4686 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4814 -0.9867 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 2.3989 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 2.4921 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 0.7976 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 -2.6722 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 -3.3923 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -1.8223 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 0.4858 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 2.8285 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 3.4698 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 33 1 0 0 0 0 4 13 1 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 63042317 > 0.6 > 1 115 110 84 65 76 62 91 18 78 20 2 93 49 75 104 68 3 44 113 64 17 90 63 35 43 55 28 69 53 51 96 38 92 107 81 67 60 21 58 105 85 50 5 37 71 52 4 24 97 100 19 12 101 108 31 98 114 112 13 16 102 66 14 61 22 88 15 9 103 70 79 74 27 72 36 77 94 83 45 6 56 99 95 59 32 118 7 89 42 117 29 46 39 30 8 57 23 109 86 54 116 11 41 25 87 10 33 106 73 34 26 40 82 48 47 111 80 > 24 1 -0.57 11 0.57 12 0.12 13 0.31 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.99 20 0.16 3 -0.55 31 0.36 32 0.36 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 5 0.06 6 0.27 > 4.2 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 12 13 14 15 16 17 rings 6 4 13 15 18 19 20 rings 6 5 6 7 8 9 10 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 03C1F30D00000001 > 48.1492 > 40.627 > 10411042 1 17831009131815782738 10595046 47 18342171206914984631 10912923 1 18343015580252819811 11089746 13 18130785689981222496 11471102 20 18334288773774854262 12107183 9 17836930001619067995 12236239 1 18202279199571662871 12390115 104 17973177394041007364 12616971 3 18341613672915193539 12633257 1 18114450219793962066 12644460 14 18040991826498949298 12788726 201 17631745871768197545 13167823 11 18342734113787124007 13583140 156 16443336598608601913 13675066 3 17312823766729822439 13785724 45 17619350909421179459 14251764 75 18119542165263836604 14528608 73 18412541050129386436 14739800 52 17845353596691985872 14848178 96 18264766743581873820 15238133 3 17846496981062296664 15475509 8 17984159075777233582 17818456 19 17415282732473818123 17834072 33 18411412938620640175 17844677 252 18335140835082823109 20157964 124 18334851702327181831 20511986 3 18200295685069788557 20612939 158 18335416859540397862 20645477 56 17676763244936709575 20645477 70 18408316670943188606 20715895 44 17765999394469091353 21033648 144 18261946440041622383 21033648 29 17022893532869524965 21033650 10 17274284784390534320 21065198 48 18341612603484193439 21503847 285 18337114475550245146 23402655 69 18341048618454197094 23557571 272 15410897366449830057 23559900 14 18411694388102132850 268830 7 18336542729493265041 2838139 119 16341707725911314104 335352 9 18335419085098478254 3472631 163 18131357371714166829 34797466 226 15984821600825043393 3545911 37 18261673765442435655 38570 142 18192457305709933308 4409770 3 15603728229338918895 474 4 18261672666125843688 5104073 3 18260826033661923018 542803 24 18131350812760496367 543358 83 18411136927032064950 5895379 119 17274271534622330184 6034566 193 17389964574822184020 633830 44 18270686368209478215 8272917 22 18410292493459485014 9841814 1 17968931969192994354 9971528 1 18342170017393861074 > 390.78 11.97 2.44 1.03 7.28 0.11 -0.09 4.7 -0.16 -2.43 -0.26 1.35 0.2 -1.99 > 842.858 > 212.4 > 2 5 10 $$$$