60452708 -OEChem-05082423413D 62 65 0 1 0 0 0 0 0999 V2000 -3.6048 3.1053 1.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 0.7253 2.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 -2.0640 -0.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 0.1071 -0.6399 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4404 -0.6386 1.2682 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 1.8571 -0.5368 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 -0.6764 1.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -0.6517 1.6965 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3932 -1.4349 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 0.5434 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 -1.8076 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -0.5806 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 1.2475 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 -0.1857 3.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 1.6768 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 2.8173 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 0.9333 -2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 2.4706 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 3.2142 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 1.3301 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 2.8930 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -0.1347 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 0.8310 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -1.6492 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5914 2.0676 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -2.1508 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 -0.1394 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 -2.1609 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 -1.6443 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -3.1335 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -3.1409 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 -3.6266 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 -1.3214 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 -2.3432 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2950 -0.8309 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 1.2782 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 1.0291 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -2.2796 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 -2.5490 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 0.0987 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8932 -0.9206 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 0.9792 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 2.0905 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 0.4925 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4393 -1.0393 3.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 0.3423 3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 3.4051 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 0.0445 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 4.1038 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 0.7431 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 3.8235 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 3.0875 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -0.9666 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 0.3944 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2865 1.1804 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 0.3585 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 0.9691 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7187 -1.8437 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8359 -0.3130 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -3.5250 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 -3.5273 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 -4.3886 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 27 2 0 0 0 0 3 29 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 6 57 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 7 59 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 60452708 > 1.4 > 1 102 46 122 136 134 41 18 56 33 140 119 137 59 45 120 44 123 135 9 145 109 36 143 49 27 126 132 74 31 125 15 52 26 50 40 43 2 4 48 81 117 8 79 76 69 96 58 129 23 55 91 89 141 115 71 80 105 107 28 92 85 114 84 7 133 106 10 34 67 14 3 130 62 144 111 75 121 83 20 127 16 77 97 30 65 13 138 17 87 38 98 37 108 93 54 95 128 29 32 57 90 86 101 19 110 53 131 72 6 68 100 118 146 82 64 103 60 116 47 5 61 99 42 104 73 12 66 94 124 142 24 112 70 39 78 51 113 35 22 63 25 21 139 88 11 > 38 1 -0.57 10 0.27 12 0.27 13 0.41 15 -0.14 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.44 22 0.3 23 0.06 24 0.12 25 0.57 26 0.09 27 0.69 28 -0.15 29 0.54 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 57 0.37 58 0.15 59 0.37 6 -0.73 60 0.15 61 0.15 62 0.15 7 -0.49 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 1 7 donor 6 15 16 17 18 19 20 rings 6 24 26 28 30 31 32 rings 6 4 8 9 10 11 12 rings 6 5 7 24 26 27 29 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 039A6F6400000001 > 67.2231 > 50.772 > 11135926 11 16660934387211677892 11578080 2 18272361027608806640 12156800 1 17322051980754406869 12422481 6 18044394737567046721 12633257 1 18129682866506562185 12788726 201 18124893501393449117 13004483 165 18126848429020412231 131258 38 17318756920599790139 13583140 156 15553907519490774902 13642711 20 17059483037399515584 13692114 37 18194106440108162509 14114206 34 16950554451028337628 14279260 333 17024871447536847458 14294032 229 18200330853111055481 15403338 16 17023182661362062017 15420108 30 18125160433826900211 16728300 4 17896321316215551811 17818456 19 18412833503053184941 1813 80 18265317590169716514 20764821 26 18337119968766191734 21033648 29 18058731295271788184 2132832 1 18197209454704235463 23559900 14 17202229415699287470 4066623 53 17912338113183505623 460360 51 18040985285047629140 57527293 21 15050895359177532478 6438754 60 17905041813539812999 9862522 239 18262518091957695493 > 621.01 10.04 4.32 2.41 9.6 0.29 1.1 -4.31 3.21 -4.04 -2.2 0.87 0.04 -2.6 > 1324.264 > 342.2 > 2 5 10 $$$$