34312 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 16 16 17 18 18 19 10 15 6 8 15 15 30 31 6 7 11 12 10 20 21 9 13 10 14 16 22 17 23 18 24 19 25 17 26 27 19 28 29 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 1.096 0.7617 -0.1276 -1.4825 -1.5541 -1.2796 -0.6418 1.1397 1.493 0.6762 -2.6844 -2.1485 2.0759 2.7432 -0.2072 -3.5399 -3.273 3.3098 3.6429 -1.0929 -0.4766 -2.9086 -1.9468 1.8404 3.0477 -4.4143 -3.9372 3.999 4.5997 -1.6192 -2.3112 -3.0625 3.0768 1.036 2.7977 -0.9569 0.2999 -1.5179 0.4482 -0.9074 -1.9159 -1.6674 0.8401 1.2781 -1.3751 2.3547 -1.1265 0.1274 0.7998 -0.5291 -2.4059 -0.8064 -2.6464 1.81 2.3148 -2.4093 -1.6835 0.5487 1.4654 -0.9105 3.7268 2.2178 -1.0128 -1.044 -0.279 -1.1045 -0.4171 0.1333 -1.4598 0.0883 -0.1105 -0.86 0.0089 1.0957 0.7468 0.3474 -0.7916 0.9683 1.5105 1.1894 0.9907 -1.92 -2.2773 -0.4072 1.544 0.9781 0.2022 1.2917 2.2593 1.7005 1.3341 -1.4892 -1.0478 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000860800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 97.4399 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.468 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18343576343909638650 11680986 33 17837483056100090902 12035758 1 17618789050441322385 12251169 10 18344148098266461474 12382932 28 18201441350384219411 12400797 245 18335706069473828651 12403814 3 18338780317260207120 12423570 1 9813027556020487687 12553582 1 18261404367998150811 12633257 1 18055077562134596419 12644460 14 17901140647663343681 12696612 119 18339089275447840363 12716301 132 17541106367763560219 13140716 1 18341604863858180914 13172582 1 18340767147260808986 14178342 30 18342189877196018211 14223421 5 18267866081891819322 14817 1 14942863076133933373 15279307 12 17545327835263293565 15309172 13 18273206521763774498 15881359 60 18126825145585903623 16945 1 18131075883240228163 18219364 16 18057874762960489752 19049666 15 17762056540816665354 19930374 2 18338790113816760847 20871998 184 18338226081579365636 21421861 104 17686088349693261267 21756936 100 16485832800859362992 22149856 69 17270645385205134651 23184049 59 18341891939118966850 2334 1 18341322392369948966 23388829 49 18127968809678131127 23463225 33 18338518641702831675 2748010 2 18053385396527885494 6786 2 15729215586269569910 6992083 37 18196923590249706094 81228 2 17971486095754063249 84936 31 16127539146576847566 90316 7 18260546671566463265 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 369.31 5.2 2.99 1.36 0.19 0.88 0.03 -1.09 3.2 0.23 -1.65 -0.3 0.17 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 818.433 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 2 5 6 3 8 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.42 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.69 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.37 31 0.37 4 -0.8 5 -0.14 6 0.12 7 0.2 8 0.12 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 4 donor 6 5 6 11 12 16 17 rings 6 8 9 13 14 18 19 rings 7 3 5 6 7 8 9 10 rings 19 0 0 0 0 0 0 0 1 4