1716436 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 17 8 8 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 2 3 4 4 4 5 5 5 6 6 7 7 9 11 11 12 12 13 13 13 14 14 15 16 16 17 17 10 8 9 7 13 19 6 8 11 9 12 8 10 10 14 18 15 20 16 21 22 15 23 24 17 25 26 27 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 -1.3946 -0.586 1.5122 -2.3104 1.3413 1.8914 -0.9785 -0.1105 1.0302 -0.4251 2.1725 3.2717 -3.0591 3.5472 4.096 -4.4713 -5.5269 1.7697 -2.8061 3.7238 -2.6877 -3.0186 4.1899 5.1663 -4.6451 -6.5293 -5.4129 2.8882 -2.1021 2.784 -0.0114 -0.8025 0.4699 0.2366 -0.978 1.6643 1.4508 -1.9293 0.6187 -0.7521 -1.7781 -0.506 -0.8581 -0.3949 -2.9327 0.7883 1.6003 -1.7725 -0.2664 -2.6533 -0.3896 -1.3587 -0.5107 0.1047 -0.2126 -0.4008 0.1522 -0.4981 -0.079 0.0656 -0.3138 -0.2741 0.0255 -0.1725 -0.0391 0.2501 0.447 0.145 0.2895 -0.0319 0.6471 -0.1491 -0.8892 0.3651 0.5811 1.4301 0.1758 0.4328 -0.9815 0.2494 1.6027 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001A30D400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.1469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.541 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18113621166757705717 10967382 1 18338794645228908204 11471102 20 18410570721055531511 11578080 2 17200757165414440657 12032990 46 18338798914421229646 12236239 1 17704070725020899007 12251169 10 18342740740895112335 12553582 1 18340476833515826942 13140716 1 18122897900705358656 13862211 1 18410848858795680566 14115302 16 17458636639123870402 14252887 29 18273221867450067750 14790565 3 17543357506179701493 15042514 8 18049719612245347258 15196674 1 18410573937964982564 15885798 251 18335141986192282057 16945 1 18339911710467105332 17357779 13 18262502737570906029 20028762 73 18129662032127339639 20510252 161 18271802368142558184 20559304 39 18409731776873012316 20645477 70 18262231239781987855 20871998 22 18270688558262789558 21029758 27 18335143085450656916 21041028 32 18341332214965812881 21267235 1 18410580548552978662 22182313 1 18267568153169600412 23184049 59 18341615944900301423 2334 1 17690553509003901596 23402539 116 18271232868074080967 23559900 14 17838327485932117950 2748010 2 18196924483861308276 2871803 45 18261390009843514891 350125 39 18411420596642514616 465052 167 18410300232922136251 5104073 3 18196923380445168978 537710 114 18408328808536136684 54173680 148 17978228253657568308 58807428 26 17980457269102746432 7364860 26 18340767169200070496 7832392 63 18198058294691871031 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 335 8 2.66 0.69 7.92 1.73 -0.02 -3.76 -1.68 -0.55 0.12 0.16 -0.03 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 714.005 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 8 7 6 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.14 10 0.15 11 -0.15 12 -0.15 13 0.51 14 -0.15 15 -0.15 16 -0.29 17 -0.3 18 0.15 19 0.4 2 -0.57 20 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.87 5 0.09 6 0.09 7 0.11 8 0.47 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 5 6 11 12 14 15 rings 6 5 6 7 8 9 10 rings 17 0 0 0 0 0 0 0 1 3