54646735 -OEChem-05042415013D 57 60 0 1 0 0 0 0 0999 V2000 4.5446 -1.4736 -0.6176 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 3.9186 -1.1470 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 -1.9111 0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -2.0311 -1.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -2.0274 -1.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 1.0959 2.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 2.2843 0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -0.6929 2.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 -1.9816 0.6285 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6860 -2.4407 -0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5773 -1.7694 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -1.8522 -0.7395 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2336 -1.1288 1.5107 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1480 -0.8015 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 -0.9306 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 -1.0795 2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 -2.6166 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 0.2552 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 -0.0272 -2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 1.1905 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 -0.0883 2.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4430 1.0488 -1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 2.4425 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8015 3.2556 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 0.0200 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 0.6425 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 -0.1514 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 2.0174 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 2.5984 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 0.4296 -2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 1.8045 -2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2403 -2.7141 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 -3.5368 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -1.1842 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -2.7603 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 -0.8018 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 -0.1098 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 -2.0721 2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1144 -0.7556 3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -2.5803 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -3.6611 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 0.3129 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 -0.1406 -3.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 1.7549 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -2.5294 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -1.6758 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6373 1.5953 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1256 2.5520 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6904 3.3406 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1031 3.7605 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6039 2.7873 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 4.0412 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9905 -0.6941 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 0.7799 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 2.6482 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 -0.1890 -2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 2.2571 -3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 5 45 1 0 0 0 0 6 21 2 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 22 44 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 54646735 > 1 > 2 248 136 184 244 148 96 251 137 106 118 154 79 9 249 20 6 49 174 81 218 95 107 140 104 78 236 117 142 74 45 93 123 30 32 225 138 73 63 28 108 152 207 165 21 175 83 134 75 126 8 82 110 125 160 230 53 186 68 16 90 111 120 237 212 115 233 18 99 208 87 91 171 188 235 84 200 210 180 209 169 109 37 185 102 219 163 159 48 7 250 144 239 179 149 203 217 246 143 114 195 130 119 181 214 151 201 231 33 4 178 14 240 157 116 232 176 173 27 113 80 164 216 12 71 135 23 124 205 36 172 177 215 11 54 199 76 10 192 228 64 15 155 223 97 26 86 112 46 128 238 88 141 204 211 67 241 35 247 131 44 65 17 196 57 66 213 158 168 145 29 167 146 89 153 189 161 40 38 121 183 50 69 202 206 150 62 190 245 92 187 182 156 133 72 166 61 139 42 229 43 191 85 127 13 129 25 147 1 101 234 94 41 60 132 194 100 122 222 243 193 70 24 19 227 22 221 31 170 224 198 162 56 3 226 105 77 47 34 197 98 58 59 51 242 55 52 103 220 39 5 > 38 1 -0.19 10 0.28 12 0.28 13 0.28 14 -0.14 15 0.08 16 0.06 17 0.28 18 -0.15 19 -0.15 2 -0.19 20 0.1 21 0.57 22 -0.15 23 0.37 24 0.37 25 0.44 26 -0.14 27 0.19 28 -0.15 29 0.19 3 -0.56 30 -0.15 31 -0.15 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.4 46 0.37 5 -0.68 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.84 8 -0.73 9 0.14 > 8 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 8 donor 5 4 9 10 14 15 rings 6 14 15 18 19 20 22 rings 6 26 27 28 29 30 31 rings 6 3 9 10 11 12 13 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0341D7CF00000002 > 91.684 > 56.125 > 10556698 54 16843023223339856761 10615611 76 18260541234406872221 10928967 22 8574440854015389252 11578080 2 18193022385840824995 12104220 4 17894924991914339916 12373685 5 12247401142386044586 12633257 1 16226872497943629830 13383661 66 12865845234790158680 13617811 41 17983558982830774143 13828863 39 17095817572071971121 14840074 17 18113907031075253813 14848178 5 11095882648886150969 14950920 106 14129603433603373441 15001296 14 18334011722393698533 15163728 17 18411702080034976067 15975801 100 17098351787697745228 16067690 210 18411706495145870837 16991981 162 18267592497044168973 20626108 58 10087636035229007291 20715895 44 18201159836921620982 21315764 21 18272381845351888374 21458453 9 15936993885090268969 22122407 14 17459731641674439021 22393880 68 16844993668097544751 23572383 38 14979947069408430690 2838139 119 18412261701604586077 312425 83 18198915888561509892 3459 110 14562536180432386465 392239 28 16588018009202472625 4394409 98 16845015580878284510 46194498 28 16628821006042164377 463206 1 13397778540231431150 57724786 102 18261388888904471531 59025328 239 13110956535210998131 > 589.98 12.57 3.6 2.89 2.64 2.16 -0.99 12.21 2.21 1.04 0.91 -1.2 -0.48 -1.77 > 1272.567 > 326 > 2 5 10 $$$$