43193073 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 12 12 12 13 13 13 14 14 15 15 16 17 16 11 5 7 24 10 11 25 9 11 18 7 8 19 20 21 22 12 13 23 10 14 15 26 27 28 29 30 31 16 32 17 33 17 34 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 5 3 9 11 18 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 4.0209 -0.6915 -0.9352 1.5275 0.089 -3.3219 -2.2589 -4.7543 1.468 2.2702 0.2073 -4.8621 -5.806 1.9885 3.5978 3.3317 4.1289 -0.1112 -3.2733 -3.1006 -2.2725 -2.4994 -4.9716 -0.7595 1.9035 -4.2857 -4.5161 -5.9022 -6.8156 -5.6553 -5.7537 1.3673 4.2097 5.1726 -3.0765 2.7965 -0.0827 2.2028 0.4731 -0.5111 0.0583 -0.3933 -0.0337 1.027 1.9731 -1.155 -0.9132 -1.3108 0.867 -1.5005 -0.421 0.3422 0.0191 -1.5652 -0.4806 1.1066 0.6649 -1.0773 3.1026 -0.6726 -2.1892 -1.1839 -0.7872 -1.9764 -0.3653 -2.1367 1.7006 -0.5789 -0.1157 -0.325 0.3082 0.1673 -0.5612 0.6554 -0.2857 0.1003 -0.2591 0.1576 -0.241 -1.2232 1.0814 -0.3545 0.4992 -0.0139 0.4097 -1.6314 1.6158 0.8698 -1.2387 -0.4889 -0.0925 0.4541 0.4422 -2.0179 -1.1207 -1.5671 0.6768 1.297 2.0281 -0.6858 0.8238 0.6721 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029312F100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.7761 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17560802173667294387 11796584 16 17385718093459155739 12032990 46 18335984181506697788 12107183 9 17912375225526463747 12236239 1 17632579387475517823 12596602 18 16988560255383988035 13134695 92 18339922718537305125 13140716 1 18053091007243963648 13167823 11 18130786802367248239 13533116 47 18342461465215996771 13544653 18 18335702719515161407 13583140 156 15050877577970449267 13911852 28 18339640023547425535 13955234 65 18340207517502010192 14252887 29 18409167722796303192 14790565 3 17760370294023971124 14863182 85 18410862075074565622 15475509 84 17702951318440295448 15848700 24 18407755945518699140 15885798 251 18334861601915789937 16945 1 18341035390276853996 17357779 13 18187068560488233373 1813 80 17748832899211169333 200 152 18272928354296685181 20281475 54 18337961077939229244 20645477 70 18260548960942229051 20871998 22 18410576154352775668 21267235 1 18411707560750667566 21478907 32 18265613182587325857 221490 88 18338513015907538652 22224240 67 18128805517068925880 23402539 116 18342733023181539077 23557571 272 17240756281271715452 23559900 14 18192984916766933388 2748010 2 18197201561176727116 2871803 45 18187362091142718210 31174 14 18201429277700681088 314194 84 18412263960610112463 33824 294 18409445903897432330 3421961 26 18411419505498892266 4047638 21 10015865388282788908 465052 167 18343027674670112366 5104073 3 18270112388779677464 9971528 1 18409727387374341637 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 335.89 10.95 2.57 0.87 13.83 0.14 0.02 -7.43 -1.66 -2.74 0.24 0.84 -0.17 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 691.202 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 196.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 52 16 29 51 34 21 45 38 23 47 5 18 54 41 37 25 49 10 33 42 30 7 3 13 20 14 22 35 28 15 9 8 17 1 32 36 31 6 12 19 26 27 46 40 53 50 48 55 11 39 44 4 43 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 0.12 11 0.57 14 -0.15 15 -0.15 16 0.18 17 -0.15 2 -0.57 24 0.36 25 0.37 3 -0.9 32 0.15 33 0.15 34 0.15 4 -0.55 5 0.47 7 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 3 8 12 13 hydrophobe 5 4 5 9 10 11 rings 6 9 10 14 15 16 17 rings 17 1 0 1 0 0 0 0 1 3