625075 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 17 18 18 19 19 20 21 21 21 12 14 5 6 10 11 17 32 7 22 23 8 24 25 9 26 27 9 28 29 30 31 11 12 14 13 15 16 15 18 19 33 21 34 35 20 36 20 37 38 39 40 41 2 2 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 2 1 2 1 1 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 0.0392 1.8417 -1.8159 -0.8419 -2.7451 -2.4199 -3.4838 -3.1526 -4.1589 -0.4965 -0.0418 0.4489 1.8948 1.4226 2.3646 2.8015 -1.7496 3.7433 4.174 4.6443 -2.4689 -2.219 -3.4667 -3.1262 -1.6692 -2.7729 -4.2316 -3.6707 -2.4348 -4.9701 -4.6113 -0.406 2.4596 -2.4996 -1.1956 4.1354 4.8757 5.7129 -1.7601 -3.0418 -3.1619 2.3264 -2.6685 0.3694 -2.3408 0.0796 0.9595 1.3533 2.2479 2.0116 0.0256 -1.2345 1.1766 0.907 -1.5215 -0.3951 1.9708 -2.753 -0.6387 1.7256 0.4223 -4.0233 -0.3169 -0.6822 0.2447 1.1714 2.0609 1.1214 2.6427 3.013 1.3685 2.9628 -3.109 2.9964 -1.9894 -2.9391 -1.6463 2.5514 0.2318 -4.8388 -3.8691 -4.3414 -0.2237 0.3154 -0.0492 0.2422 1.0444 -1.2448 1.4509 -0.8757 0.2491 0.0059 0.1418 -0.0976 -0.0449 0.1942 0.0961 -0.1376 -0.7932 0.145 -0.0888 0.0524 -0.3821 1.9213 0.7269 -1.6843 -2.0157 1.896 2.2172 -1.7568 -0.5585 -0.1135 0.5504 0.7483 -0.2482 -1.01 -1.7208 0.2546 -0.1607 0.0904 -0.2029 0.5386 -1.1672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000989B300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.0327 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17833831955683263214 10493431 412 18411985758160994313 10967382 1 18337388219580606556 1100329 8 18264762165252342002 11045515 52 17759514865587800999 12236239 1 17774999025890755289 12390115 104 18196385929670898272 12788726 201 18049151460859956866 13140716 1 18410569622087151520 13583140 156 16732968817705150272 138480 1 17257932589922506151 14178342 30 18268134530517330720 14790565 3 18337967683879284908 15196674 1 18409167710296620288 15219456 202 18042691606824342193 15309172 13 18338802208661113209 16945 1 18338513041545415028 17138139 8 17698965688301381247 18186145 218 18342462487022612916 19591789 44 18409452461858812475 20157964 124 18051695435311088313 20261772 1 18265910209667073955 20510252 161 17981604080798846160 20645477 70 18120364359606047333 20739085 24 17905629708468097568 21202864 24 18270133412850592059 21236236 1 18267583683997877542 21307412 95 17771932462423330462 21501502 16 18265051508597855054 23184049 59 18336832983098409016 23227448 37 18411418440278262326 2334 1 18193274320131940114 23557571 272 18129673022820879894 23558518 356 18117558646413052162 23559900 14 17829602864352309387 238 59 17466465003352988677 25 1 18336543828978642436 25147074 1 18189051057504837904 2748010 2 17760639270792633854 283562 15 18049998089097794362 335352 9 18337953373142323494 350125 39 18194688295889954896 474 4 18197779899644548657 495365 180 18049982434232196069 5104073 3 18338790234919988288 633830 44 17700986444169766141 6438718 38 18059015106615989319 69090 78 18408603660467593873 7164475 11 18195526128214066742 7832392 63 18411135848963534210 81228 2 17901942264216540841 8272917 22 17981890744470797893 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 410.47 7.61 3.73 0.93 3.51 3.54 -0.05 -3.89 -0.53 -3.06 0.57 -0.88 -0.21 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 883.025 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 8 2 12 7 4 11 13 6 5 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 10 0.11 11 0.11 12 0.47 13 0.09 14 0.47 15 0.09 16 -0.15 17 0.37 18 -0.15 19 -0.15 2 -0.57 20 -0.15 3 -0.84 32 0.4 33 0.15 36 0.15 37 0.15 38 0.15 4 -0.87 5 0.37 6 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 10 11 12 13 14 15 rings 6 13 15 16 18 19 20 rings 6 3 5 6 7 8 9 rings 21 0 0 0 0 0 0 0 1 3