68896 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 8 8 7 7 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 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 18 20 20 21 22 22 22 19 22 19 5 9 14 6 12 13 6 10 23 7 8 11 9 24 25 26 27 15 28 29 12 16 17 15 19 18 30 31 32 20 33 21 34 35 36 37 21 38 39 40 41 42 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 3 6 10 23 3 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 2.6806 3.0875 -3.1453 0.5601 -1.8192 -0.7726 -0.9845 -2.3613 -3.3803 -1.4121 0.287 1.2436 0.9831 -4.2314 0.0742 0.7103 2.6042 -5.5686 2.3702 2.0654 2.9967 4.0125 -1.8291 -2.6347 -2.4034 -4.3637 -3.3429 -1.9532 -1.6801 -4.2802 -4.0638 0.3834 -0.0118 3.3527 -5.5126 -5.9724 -6.3037 2.3905 4.0482 4.7401 4.1344 4.174 2.3218 2.0242 0.3724 0.1724 0.9444 -0.1154 -1.4642 -2.0153 -0.9074 2.1839 -2.0779 -1.0494 1.4981 1.3105 2.4691 -3.424 -1.3652 0.7742 1.9718 -3.725 -2.708 2.809 1.233 -2.4448 -2.8187 -1.3314 -0.7326 3.0635 2.0576 1.5567 2.2486 3.4973 -4.2287 -0.5915 0.369 0.0069 1.5871 -4.7616 -2.9567 2.037 3.0542 3.715 1.036 -1.2235 -0.1054 -0.083 0.2524 0.1011 0.1477 0.2448 0.6189 -0.5756 0.0567 -0.0858 -0.2684 0.1864 -0.5008 0.062 -0.2546 -0.2814 -0.2375 -0.0795 -0.2398 1.2295 1.3149 -0.727 0.9884 0.3951 1.7032 -0.2075 -1.6325 1.2544 -0.3539 -0.6723 0.1714 -0.3862 -1.2976 0.3858 -0.2968 -0.0739 -0.3592 0.9614 2.2878 0.6377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010D2000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.8825 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.818 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17407946048930552816 10411042 1 17833551193839987243 108231 29 17906452130259237738 10967382 1 18337114470923046335 1100329 8 18410012100366373738 11582403 64 17273680152138454452 11680986 33 18335710437935324211 12403259 226 17975129842722741031 12422481 6 18262497257203315872 12553582 1 18049452443535868967 12788726 201 17040357917640779698 12839892 36 18265881639438937570 13140716 1 18409163324644634826 13533116 47 18342178826582781921 138480 1 18265899064068503006 14178342 30 18265895941896531609 14790565 3 18047486795997856141 14955137 171 17478081283612928577 15042514 8 17472419232495783186 15230672 131 18337951320934569384 15420108 30 18270101539449960282 15536298 74 18412829083916933053 16752209 62 17977109285680436964 16945 1 18265055738771642847 17980427 26 17773007926154947921 19591789 44 18265626561637540166 20028762 73 17551523566528708607 20510252 161 17839190953781616849 20645477 70 18334011666890477933 20739085 24 18118992229504232369 20775438 99 17831815220020104279 20905425 154 18412273826144314316 21029758 11 18050284769801136279 21267235 1 18049172063950255887 212916 134 18127677447507643336 21452121 103 18410847742315011529 221490 88 18334868199428863219 22149856 69 18264227915192682243 22182313 1 18265351662171324523 2334 1 18265339580159224111 23352939 185 18126853694054256914 23366157 5 18113622274284098926 23419403 2 17898269641992549286 23558518 356 18115590499341411299 23559900 14 18335143063722554270 2748010 2 18336276741825881799 3091708 16 9217677112310966522 335352 9 18192716648656539175 350125 39 18409451371338058948 352729 6 17616260620437547159 43471831 8 18265334086980455122 5104073 3 18409174294913950697 5265222 85 18122351444202547900 58807428 26 18266743660902822298 59755656 215 18410011014103482492 7364860 26 18412263900274497754 81228 2 17402910928922763570 84936 182 18201721755845794105 9981440 41 18266452307538442795 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 431.05 7.16 4.51 0.83 7.49 1.22 0.06 -2.47 0.49 -5.18 0.21 -0.41 -0.45 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 946.606 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 234.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 13 8 5 3 12 9 4 7 10 2 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.43 10 0.14 12 -0.15 13 -0.02 14 0.27 15 -0.29 16 -0.15 17 -0.15 19 0.71 2 -0.57 20 -0.15 21 -0.15 22 0.28 3 -0.81 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.33 5 0.45 6 -0.33 7 -0.18 8 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 4 cation 5 4 6 7 11 12 rings 6 11 12 16 17 20 21 rings 6 3 5 6 7 8 9 rings 6 4 5 6 10 13 15 rings 22 1 0 1 0 0 0 0 1 1