5483905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 33 34 35 35 37 37 38 38 39 39 40 40 41 41 16 19 21 22 19 25 17 58 21 28 18 59 20 60 23 61 24 62 26 63 31 35 32 66 34 36 69 42 72 17 21 43 18 44 22 45 20 46 23 47 48 26 49 24 50 25 51 27 52 53 54 55 56 57 29 30 31 64 32 65 33 33 34 36 36 37 38 39 40 67 41 68 42 70 42 71 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 16 1 21 17 43 2 1 17 4 18 16 44 2 1 18 6 17 22 45 1 1 19 1 20 3 46 2 1 20 7 19 23 47 1 1 21 2 5 16 48 1 1 22 2 18 26 49 1 1 23 8 20 24 50 1 1 24 9 25 23 51 2 1 25 3 27 24 52 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 3.6187 1.537 4.8761 5.2965 1.4967 3.6587 6.8295 5.3146 3.7343 -0.0466 -3.0523 -1.8316 -4.3088 -6.2239 -7.7224 3.3654 3.8684 3.3655 4.9016 5.4564 1.8617 1.8555 4.6822 4.6116 4.0901 1.3493 4.1399 0.1821 -0.7947 -0.1844 -2.139 -1.5284 -2.5035 -3.9279 -4.3948 -4.8786 -5.2667 -5.5916 -5.7679 -6.417 -6.5935 -6.9181 3.878 3.5757 3.8995 5.6182 5.4249 1.3229 1.3071 3.6688 5.6015 3.0446 1.8175 1.5315 3.8184 3.494 5.1634 5.5834 3.1843 6.8916 6.2313 3.8166 -0.1968 -0.5197 0.5812 -2.7887 -5.2084 -5.5234 -6.7342 -6.6621 -6.9803 -7.8415 -0.3642 2.6154 -1.0148 1.8083 0.6252 3.8083 -2.0622 -4.3006 -4.5175 4.6794 -0.347 2.0662 1.4934 0.3701 -2.7637 1.0321 1.7786 3.2222 -0.7195 -1.9035 1.2273 3.2742 -3.1836 -3.4193 -2.1603 4.7094 -2.2952 0.7034 0.1416 1.3453 0.2229 1.4283 0.8643 0.9381 -0.2918 0.3042 -0.9396 -2.2902 -0.2023 -2.9029 -0.8149 -2.1652 1.4054 1.246 3.803 0.0998 -1.7125 0.7297 2.7795 -3.1259 -3.7031 -1.975 5.24 5.271 -1.3613 -3.1011 -2.4842 2.2957 3.3029 -2.0815 -4.3394 -4.7667 4.1714 -0.3762 1.782 2.059 -2.8781 0.8509 -0.0764 -3.9556 -0.2352 -3.6974 0.6836 0.3112 -1.2208 1.7541 -0.906 3.0478 0.6088 1.2716 -1.0952 1.199 0.0485 -3.9732 -3.3631 -1.6879 3.5116 0.5294 1.765 1.7822 0.1799 0.9697 0.3355 1.5382 0.651 -0.8582 -1.5648 1.4344 -3.0842 -1.2591 -0.4365 -2.4427 -0.8004 -2.8085 -1.9821 -2.3412 -0.291 -1.3961 0.7052 0.5757 1.7782 1.5184 2.7209 2.591 -0.3694 2.6783 1.0202 0.2765 2.0478 1.1526 2.3515 1.0658 -1.2358 -1.2865 0.5987 2.3551 -3.5585 -3.4435 -3.4263 2.5452 3.7298 -0.3611 0.9493 -2.0308 0.3833 0.4785 -3.0796 -4.1263 -0.2548 1.893 -0.9934 1.4061 3.5546 3.2664 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053AD8100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.3166 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 132.117 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18201724007258366744 10985338 15 17759248788132533644 11135926 11 18129085892444922392 11399510 152 18271810189694794905 12342043 65 18260828185192390239 12623949 98 18188500171492390543 13782708 43 18259985981240762059 14017579 30 18197240091381685849 14950920 106 18130230449678408819 15274700 147 10224070039395230514 15324884 4 17970881514577433509 15392192 104 17903084661615007203 15950262 2 12894198835199307466 19246450 95 17416126079694044003 21796203 349 18059848442800210770 21814621 53 18410575076991400249 22033318 11 16916803854892004451 2303208 19 18260266352273545755 23559900 14 17969204673186915477 249057 25 16558742451915592413 2748736 6 12895076155098979347 394071 54 17775280565307656870 42626532 9 18335133159882268081 4408954 64 18055102919895584681 563151 74 17986954256876404065 6201320 77 18193009122949965031 86090 222 18187937195743285898 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 776.3 18.86 5.53 3.7 18.78 0.95 1.56 -19.39 -12.27 -8.73 -3.26 4.37 1.18 7.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1688.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 373 166 274 216 312 290 488 188 200 307 339 257 224 291 287 335 365 69 101 143 218 49 128 52 207 461 266 43 190 48 369 58 269 144 169 279 453 442 377 249 228 236 310 15 292 36 110 490 116 357 469 489 76 219 18 30 231 42 181 38 161 158 201 102 125 148 82 330 9 494 165 47 247 480 126 225 241 314 106 37 124 138 81 303 277 24 7 206 397 485 376 87 108 194 29 114 84 178 23 403 27 34 8 46 1 387 203 12 134 60 170 80 115 428 250 417 3 5 280 111 202 55 91 57 272 408 220 130 474 40 17 39 10 94 109 88 215 364 20 497 11 74 404 140 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.56 10 -0.68 11 -0.16 12 -0.53 13 -0.57 14 -0.53 15 -0.53 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 28 0.08 29 -0.15 3 -0.56 30 -0.15 31 0.08 32 0.08 33 0.09 34 0.47 35 0.05 36 0.09 37 0.03 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 0.08 5 -0.36 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.15 65 0.15 66 0.45 67 0.15 68 0.15 69 0.45 7 -0.68 70 0.15 71 0.15 72 0.45 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 11 31 33 34 35 36 rings 6 2 16 17 18 21 22 rings 6 28 29 30 31 32 33 rings 6 3 19 20 23 24 25 rings 6 37 38 39 40 41 42 rings 42 10 10 0 0 0 0 0 1 48