3155999 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 8 8 8 8 8 7 7 7 7 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 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 14 15 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 30 30 30 13 19 16 17 29 30 29 8 14 33 9 15 34 16 35 17 36 11 12 13 31 14 16 15 17 18 21 22 20 32 20 23 37 38 39 40 41 42 43 24 25 26 29 27 44 28 45 28 46 47 48 49 50 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 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 -0.5716 2.6709 0.3294 -3.8048 -2.3796 5.123 1.6996 4.689 0.9467 1.8064 3.0831 1.6624 0.5686 4.1771 2.0931 3.4115 0.8904 0.4394 -1.5218 -0.9508 4.4457 2.8729 -2.8676 -3.6909 -3.3667 -4.9947 -4.6706 -5.4846 -3.2191 -3.3865 1.8135 1.201 6.0983 1.675 5.2556 0.5533 -1.4677 3.5986 4.6639 5.3098 3.8256 2.3148 3.0946 -2.7471 -5.6587 -5.0524 -6.5007 -3.619 -3.9366 -2.3158 0.7927 -0.3887 -1.6199 -2.0617 -0.65 1.4579 -3.1204 0.7335 -3.2107 0.4473 0.7622 -1.0331 1.0343 1.4438 -1.8229 0.2793 -1.9538 1.74 1.3899 1.9864 2.1097 -1.4472 1.2735 0.2035 2.2542 0.1157 2.1665 1.0973 -0.8434 -3.1362 0.9406 2.0696 1.6681 -3.8146 0.618 -4.0912 2.5331 2.045 3.1715 1.65 -1.9861 -1.6984 -0.377 3.0954 -0.6972 2.9309 1.0311 -2.9057 -4.0344 -3.3224 0.5404 -2.1753 -1.067 -0.778 -1.8879 -0.7005 1.6659 -1.7599 0.5433 0.5815 -0.0947 0.857 -0.1051 0.2891 1.8568 -1.4739 -0.0372 -1.2293 -0.2259 -1.3259 1.5913 3.0657 0.2605 -0.11 1.1255 0.378 1.6132 1.2394 -1.0096 -1.6274 1.5636 -1.9201 -0.5436 2.3989 -2.5894 0.2395 -2.1022 2.2792 1.4363 2.0821 3.0868 3.9735 3.0971 1.4287 0.0957 2.2835 1.6171 -2.6713 -1.3347 -1.5005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030281F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.4537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 64.138 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17458064880535176072 10369192 42 16299826154749608990 10382601 240 18261961751594848171 12166972 35 10087634858655556221 12553582 1 18410849941617698869 12788726 201 17323253970417721578 13140716 1 17824278204538826841 13224815 77 18336259063787866717 13911987 19 16805900592027075196 14787075 74 17983287415800230760 14790565 3 18188223111806000452 14840074 17 18187652409594248285 14863182 85 17749682809130789106 15238133 3 17273412773054174817 15537594 2 18334019397652269161 161222 10 18263378034335753670 17349148 13 17168140139759026408 20511986 3 18335127684035770865 20739085 24 18114749222057200404 21033648 29 15985097492808324353 21421861 104 18117846503400214473 21796203 349 17614587846540114250 22956985 138 17315345935062294234 23558518 356 17979637062876147312 23559900 14 17416694531384864637 23566358 27 18264491689327900702 23569914 2 16626542615976324456 244849 19 16343695578019225226 392239 28 18127401478668274937 427121 178 18408889534055402616 4409770 3 15093388507490215445 460360 51 17971467395545818277 469060 322 17822842203903461533 59755656 520 18334019419306525366 613672 6 16052050204888008023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.12 10.46 3.26 2.17 3.81 2.31 0.54 -4.41 1.48 0.61 0.52 -1.39 0.66 -2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1261.168 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 342 205 302 184 522 23 383 55 566 144 300 350 560 326 68 237 27 542 121 372 308 427 534 167 489 69 164 513 254 204 340 313 557 567 545 503 136 385 159 568 72 106 85 42 51 550 477 48 187 311 107 66 558 374 105 124 172 479 341 273 531 352 353 67 530 511 482 226 241 469 12 520 52 160 218 247 433 315 333 259 430 525 34 125 191 267 236 49 571 109 127 7 221 168 420 148 31 325 20 8 98 145 13 371 162 86 46 88 365 130 280 24 400 118 444 99 110 89 73 115 37 305 509 572 97 28 194 158 87 59 29 439 180 6 351 65 252 140 4 119 532 279 57 63 245 228 388 47 17 45 41 128 18 40 251 519 275 22 36 410 25 2 93 211 474 181 114 79 32 149 71 26 135 11 54 133 123 9 402 139 78 5 44 202 3 296 174 134 287 75 142 290 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 0.14 22 0.14 23 0.05 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.63 3 -0.57 30 0.28 32 0.15 33 0.4 34 0.4 35 0.37 36 0.37 37 0.15 4 -0.43 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 5 1 13 18 19 20 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings 30 0 0 0 0 0 0 0 1 15