55936054 -OEChem-05102418323D 51 53 0 1 0 0 0 0 0999 V2000 -5.0570 -0.5038 0.6732 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 2.4096 -2.3592 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -1.8586 1.9688 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 -0.1230 -0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5823 -1.4169 1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.9938 1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -2.8868 -1.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6060 -0.7604 1.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 0.8956 1.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 1.9573 -0.4744 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 1.2491 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7539 1.9233 0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5579 -1.2139 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 3.2891 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 1.5581 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 -0.8715 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 -2.1183 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 1.8020 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9076 -1.4334 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 -2.6804 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 -2.3378 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 1.3049 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 0.7743 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 1.8975 -2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -0.3057 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 1.3388 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 -0.8215 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 0.8232 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4464 -0.2570 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 -2.4932 -2.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8197 -0.1344 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 1.9456 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 0.8544 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 3.3223 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 3.5343 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 4.0707 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 -0.1693 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 -2.3932 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 2.4225 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 -1.1225 -2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -3.3827 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 2.0499 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 -0.7660 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 2.1920 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3960 1.3115 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -2.7970 -3.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -1.4223 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 -3.0246 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6407 -0.6618 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 0.9097 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -0.2388 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 27 1 0 0 0 0 6 15 2 0 0 0 0 7 21 1 0 0 0 0 7 30 1 0 0 0 0 8 29 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 39 1 0 0 0 0 11 18 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 38 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 55936054 > 1 > 1 40 153 132 147 175 137 107 62 136 131 91 111 127 158 126 177 151 192 30 185 135 163 187 70 27 165 200 176 36 90 188 178 102 101 117 100 138 172 82 14 96 92 161 162 120 130 72 180 183 57 194 169 60 104 168 89 113 99 19 171 174 103 21 191 75 53 140 83 56 42 48 119 45 143 193 204 15 160 134 77 79 141 199 11 20 186 122 71 109 85 28 116 25 205 3 105 9 24 164 189 112 159 5 74 154 145 170 66 149 202 106 50 196 190 22 16 195 68 115 166 198 87 23 43 2 179 7 52 41 54 73 142 152 123 31 88 55 155 125 39 65 156 201 44 203 84 8 184 129 29 38 146 133 110 182 13 144 128 197 97 93 12 58 34 26 59 124 173 10 67 157 37 46 139 80 51 4 181 17 98 108 64 6 86 148 32 121 150 35 95 49 94 81 63 118 61 78 114 33 76 69 18 167 47 > 40 1 1.45 10 -0.49 11 -0.57 12 0.42 13 -0.01 15 0.57 16 -0.15 17 -0.15 18 0.44 19 -0.15 2 -0.08 20 -0.15 21 0.08 22 0.17 23 0.05 24 -0.11 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.08 3 -0.19 30 0.28 31 0.28 33 0.42 37 0.15 38 0.15 39 0.37 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.57 7 -0.36 8 -0.36 9 -0.91 > 9 > 10 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 2 11 18 22 24 rings 6 13 16 17 19 20 21 rings 6 23 25 26 27 28 29 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 0355843600000001 > 73.9273 > 50.767 > 10305334 12 18113900421057022339 10939801 23 18267029542954347692 11513181 2 17917152684985562367 12422481 6 18267306430388768266 12522641 33 17755847629691136141 12633257 1 17560802194566994632 12788726 201 18127152937965357101 12838863 1 18341042025996532631 14068700 675 18129646638652378877 14840074 17 18260271858526913068 15403338 16 17749098994290184251 16110190 28 18335983155568683300 16728300 4 18261391187350876163 19319366 153 16820260446114737485 20511986 3 18334566967185963632 20554085 129 17702098063637885121 21033648 29 16845023324704669065 229767 44 18410572894610092350 3383291 50 18341334482851359923 5104073 3 18338220627904589936 513202 73 17386842812328891876 5265222 85 18130514136289379180 59755656 520 12823291312531968148 7064713 232 18342177717700497800 9953998 17 18341601630365232576 > 594.1 14.3 3.35 2.08 17.52 0.06 0.89 1.31 -8.87 -2.84 0.81 -0.03 0.19 -2.07 > 1247.07 > 339.4 > 2 5 10 $$$$