58708464 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 16 8 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 10 10 11 12 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 23 23 23 9 15 14 23 9 16 22 6 8 12 10 13 8 9 11 24 11 25 26 17 27 14 28 17 16 18 19 22 20 29 21 30 21 31 32 33 34 35 1 1 1 1 2 1 3 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 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 3.1944 -5.6728 2.6715 -5.5812 -1.5891 -2.0411 0.7117 -0.2093 2.1261 -1.0999 0.2673 -2.5303 -3.4208 -4.3419 4.5259 4.0477 -3.8975 5.8949 4.9746 6.791 6.339 -4.8271 -6.3329 0.1365 -1.4255 0.9297 -2.1888 -3.7831 6.255 4.6325 7.855 7.0507 -7.3916 -6.2494 -5.9159 1.6291 0.6752 -0.8196 -2.8865 -0.158 1.1731 0.6313 -0.4121 0.3533 2.2109 1.9403 -1.1958 1.4271 0.3838 0.5413 -0.7278 -0.9252 0.7931 -1.7805 -0.2663 -1.5371 -2.0082 0.9586 -1.4368 3.2407 2.7935 -2.2227 2.446 1.7827 -2.7773 -0.0929 -2.3488 1.1323 0.1157 1.8615 -0.3622 0.2563 0.2568 -0.1541 0.0634 0.2272 0.0991 0.0011 0.0338 0.3241 0.2602 -0.0335 0.2894 0.1914 -0.2314 0.1084 0.0303 -0.4161 0.2683 -0.2518 0.086 -0.0715 -0.975 -0.1284 0.4562 0.3702 -0.1597 0.416 -0.6798 0.5321 -0.3902 0.2096 -0.7636 -1.668 -1.4323 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037FD1F000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.3636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18268147751128430299 10595046 47 18408608067700144908 10622 236 16767306798355120127 10835480 77 18337666516071132284 10968037 39 18408888438137011516 11045515 52 18114180817633386164 11315181 36 18343868826634386369 11524674 6 16630525141870701855 11963148 33 18342453747150204054 12107183 9 17545039304325014784 12166972 35 17968099754554068164 12236239 1 18334015003837454460 12516196 113 18272369784835671424 12916748 109 8574713520293204496 13167823 11 18410292506375749322 13288520 33 18412827993079538409 13533116 47 18335981970416471490 13862211 1 18341895237801757559 14251752 14 18113894923113533525 14251764 18 18343306963956283897 14461889 52 18339918338202978482 15183329 4 18335136470905485323 15196674 1 18411138073550884745 15927050 60 17552916643761110004 17492 89 18123467452472283251 17857418 61 18409730647285921002 18006028 8 18060134323532678537 18681886 176 18411417350121570480 200 152 18411982459974101600 20028762 73 18411135802147051922 21130935 74 18272652334008192106 21236236 1 18270681953030856313 21267235 1 18410863186858924811 22950370 63 18411703200815374344 23035841 295 18410576162779089161 23402539 116 18411979169728290767 23522609 53 18123504723355063496 23559900 14 18340198687028377777 23576562 1 17895185663240015813 29717793 49 18413110537687729020 3004659 81 18260264157587312560 335352 9 18411979153450748541 34797466 226 17489592264819744060 350125 39 18411138026507061760 3545911 37 18409450267563001916 397830 11 16056016087131238738 4015057 19 17968947520731528641 4073 2 17968103061821148426 4214541 1 18410576154337139768 4325135 7 18335424552486208084 439807 62 18335424629600888587 4463277 17 18409449180603953672 465052 167 18202288026415291142 5104073 3 18202286934976646777 559249 180 18410854369824062895 59682541 35 18201428230340305330 59755656 215 18339080384929088326 59755656 520 16370728132160144235 67856867 119 18336550520706904132 7495541 125 18060698407942768904 999808 66 17895769490792170299 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.35 17.34 2.28 0.7 6.09 0.6 0.05 6.27 2.21 -1.72 -0.06 -0.16 -0.09 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1026.203 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.2 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.04 16 0.23 17 0.07 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.48 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.56 7 0.05 8 -0.15 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 3 9 15 16 rings 6 15 16 18 19 20 21 rings 6 5 6 12 13 14 17 rings 6 5 6 7 8 10 11 rings 23 0 0 0 0 0 0 0 1 1