6336338 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 16 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 20 21 3 5 6 4 9 22 8 23 24 7 25 26 8 27 28 10 11 29 30 31 10 12 13 16 17 14 32 15 33 15 34 35 18 36 19 37 20 38 20 39 40 41 42 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 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 3 2 4 9 22 1 1 7 5 10 11 29 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 5.3571 -1.3857 -2.6153 -3.1197 -0.7644 -1.7779 -0.2838 -2.7322 -2.353 -1.2605 1.1305 -3.2245 -1.0613 -3.0068 -1.9281 2.1701 1.3634 3.4627 2.6559 3.7056 5.668 -3.3369 -4.2004 -2.6274 -1.4871 0.0762 -0.9206 -2.3051 -0.251 -2.2486 -3.6139 -4.0865 -0.2274 -3.6861 -1.7639 1.9955 0.5648 4.2682 2.8197 6.7015 5.5212 5.0038 -0.2577 1.6976 0.9676 1.8188 1.1446 3.0969 -0.3037 3.2471 -0.4921 -1.1158 -0.2923 -1.262 -2.496 -2.6299 -3.2461 -0.8616 0.2874 -0.851 0.2979 -0.2713 1.5216 1.0321 1.7227 1.55 1.1295 1.7691 3.7715 3.3168 -0.8043 3.7527 3.8311 -0.8066 -2.9948 -3.2174 -4.3125 -1.3167 0.7213 -1.2993 0.7456 1.6734 2.0318 1.9571 -0.9404 0.4412 0.1081 -1.0518 1.6369 0.5282 1.3473 -0.6558 -0.1478 0.4954 0.7736 -0.9297 0.3292 -1.0932 -0.4643 1.4987 -0.4675 0.9744 -0.9917 -0.2708 -1.1202 0.937 -1.2005 -1.9955 2.4646 1.9648 0.4431 1.4649 2.3264 -1.4989 -0.3709 -1.4098 0.8166 -1.704 -0.5884 2.4695 -1.06 1.551 -1.9687 -1.4423 -0.1643 -1.871 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0060AF5200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.8099 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 18259990374485754517 10928967 22 13397813562070496828 11488393 25 16606044833168873994 11640471 11 17968939678115529464 12173636 292 18267288851272300613 12553582 1 18267295611714692683 12714826 92 18130787897019477643 12788726 201 18336259124002181867 14142880 1 17822013082000054693 14251757 5 18411702122863323486 14420673 8 9150083544800204968 14790565 3 18270123384060466089 15463212 79 18333729091943275234 15475509 35 11883105594395839973 16752209 62 18339063926693524707 16945 1 18341880871331000139 16994733 274 15358235157927200975 17818456 19 17977648832942534394 18785283 64 17187577044606688977 20645476 183 18263359205372934083 20693207 138 17775279504255159904 20871999 31 18343298176020601581 21421566 26 18200031883703776575 21524375 3 18044933463883598561 21756936 100 17677349237811504648 22393880 68 18341619200965605502 22620623 9 17988066859986575463 22907989 373 18343298167219781133 23419403 2 16986277695441537323 235170 7 17774181079655348708 23557571 272 18129083675655670264 23559900 14 18059002879624767482 23598288 3 18261391109640044699 23598291 2 17969209067307899330 25265897 201 18051449251399446884 255183 451 17622725740620564383 2748010 2 17908954924226111147 2838139 119 16590818328270297293 298252 57 18118398454211227841 312425 83 18338532841692946398 394222 165 17684082487979725457 4921388 177 18059868237502410484 531348 171 18338246968733339646 5364581 5 10666088068417040190 559249 180 18265050220424885634 57262259 84 18272369810668772135 59755656 520 17773051755973606257 633830 44 17313684672114269790 7615 1 17968360278796041554 81228 2 18342453798572773011 90525 40 18263079912313326483 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.04 8.61 3.43 1.4 14.34 0.54 0.25 1.53 -4.21 -4.89 -0.66 0.38 0.02 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 925.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 13 7 8 11 12 5 9 10 4 14 6 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.33 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 0.1 21 0.23 3 0.41 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 5 0.27 6 0.27 7 0.29 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 cation 1 21 hydrophobe 5 2 3 4 6 8 rings 6 11 16 17 18 19 20 rings 6 2 3 5 7 9 10 rings 6 9 10 12 13 14 15 rings 21 2 2 0 0 0 0 0 1 1