52914819 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 17 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 26 26 27 27 28 28 29 30 30 30 31 31 31 25 23 30 24 31 13 14 15 16 17 20 12 15 12 19 9 10 12 32 11 33 34 11 35 36 37 38 16 40 41 17 39 42 18 45 46 43 44 19 21 22 25 26 23 47 24 48 24 27 28 49 29 50 29 51 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 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 51 52 53 54 55 56 57 58 -4.6095 4.1456 6.0455 -0.2522 -3.044 0.3531 2.6565 0.9525 1.6639 -0.3699 0.3294 1.3467 -1.0885 -0.8453 0.7432 -2.4315 -2.1849 2.062 3.0117 -4.4241 2.445 4.3423 3.7816 4.7311 -5.2471 -4.9726 -6.6187 -6.3442 -7.1673 4.1423 6.8475 0.9957 1.9733 2.5032 -1.2346 -0.6551 0.2228 0.0784 -1.0059 -0.5906 -1.2516 -0.1828 -2.6724 -2.0179 -2.2919 -3.0889 1.7208 5.0996 -4.3468 -7.274 -6.7711 -8.2351 4.4598 4.8429 3.135 7.8654 6.4656 6.8744 3.3331 3.257 1.247 0.8132 0.7495 -1.435 -2.0644 -3.798 -4.7749 -4.22 -5.5452 -2.3272 0.9103 1.4604 -0.1476 0.2243 0.786 0.2574 -0.7686 0.6134 1.6089 -0.4023 1.9464 0.9395 1.7279 -0.6687 1.5603 -0.8364 0.2781 3.8821 1.3933 -4.1723 -4.3392 -5.3333 -4.3129 -3.6216 -6.3275 -5.9606 2.5234 0.4622 1.9691 1.4066 1.3376 -0.2399 -0.8595 0.4034 2.4123 -1.1774 -1.5499 2.4183 -1.8347 0.1474 4.921 3.3802 3.8723 1.6433 2.2027 0.4567 0.1035 0.1046 0.3725 -0.5127 -0.2209 -0.4276 -0.1037 -0.3431 0.6162 0.3303 0.6982 -0.2877 -1.7095 0.6608 -0.373 -1.4518 0.9764 -0.1877 -0.054 -0.0276 -0.1341 0.1329 0.0538 0.1874 0.1336 0.0021 0.3244 0.193 0.3541 1.3873 -0.7978 -1.3784 1.574 0.1931 -0.3324 1.2042 -0.062 1.6772 0.4422 -2.5775 -1.9465 1.5325 1.7893 1.3283 -1.3587 -2.3112 -0.2443 0.2405 -0.1147 0.4517 0.2178 0.5031 1.2628 2.0621 1.8155 -0.4864 -1.4281 -1.3637 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03276A8300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 145.5487 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.93 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 10050765 1 18194683653974670257 10074138 170 17834651053311797818 10165383 225 18334862740673064916 10411042 1 17618222802186132582 10595046 47 18341331094585717801 10835480 77 18337104559025276837 11421498 54 17489030348871805738 11719270 70 18410006611498084594 12107183 9 17476364899166145193 12236239 1 17846778498788557541 12788726 201 17836344314014608710 13140716 1 18410287030081742694 13540713 4 17841157968290867912 13583140 156 18201147764301678637 1361 2 18408605863822681611 13692114 37 18198896092983707622 13785724 45 17406840579512768831 13955234 65 18338517422217157851 14190465 44 18125711542851607112 14790565 3 18338797917661490095 15400415 2 18410293618988712729 15927050 60 18412261765993263446 16126227 98 18265615558290303380 16728300 4 17317296464753619666 16992610 120 18261971738660019260 16992752 21 17330844513460840710 16993438 75 18117284872646013739 19315958 150 18335425605070018221 19319366 153 18343012298760707767 19427546 62 18338237166879166640 20028762 73 18271805675220689302 21033648 29 18340196501307015432 21049683 118 18195502995720340098 21197605 99 18337397136297554619 22224240 67 18411415141711697757 23559900 14 18122902019737257355 23576562 1 17899713524858365204 23845131 108 18409164450021245666 239999 70 18130512916070385247 3178227 256 18336543825037181202 335352 9 18413111684993006500 3411729 13 18271247119144814871 3421961 26 18120374246694946727 350125 39 18410292532209058148 4058900 60 18410866429717638296 4073 2 18335428929015639243 4340502 62 18412265055694534045 4403749 210 18262796409906499209 4461854 278 18192169289778307419 5104073 3 18266469698778980393 5758199 1 18413109476187345216 621550 34 18261107427039347589 6376802 90 17822848677321035533 653340 110 18050844721625285794 6697151 62 17688565201297147159 6703917 75 18337124444375392692 7399639 24 18187920630059063157 9658208 31 18268712899698834284 9777508 108 18051407663209896418 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 15.45 5.79 0.98 13.11 8.89 -0.14 -13.26 1.3 -4.95 1.91 -0.06 -0.27 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1313.974 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 24 6 13 8 29 16 10 27 21 28 9 26 12 23 11 15 20 3 7 14 22 19 18 4 30 5 2 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.18 12 0.51 13 0.37 14 0.37 15 0.41 16 0.37 17 0.37 19 0.31 2 -0.36 20 0.1 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 4 -0.84 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.62 8 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 15 cation 3 6 7 12 cation 4 8 9 10 11 rings 6 18 19 21 22 23 24 rings 6 20 25 26 27 28 29 rings 6 4 5 13 14 16 17 rings 6 6 7 12 15 18 19 rings 31 0 0 0 0 0 0 0 1 1