62329048 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 17 17 17 18 18 19 19 20 21 21 21 7 9 15 6 15 28 16 21 35 16 20 11 12 8 22 23 17 24 25 13 14 15 16 18 13 26 14 27 29 30 31 32 33 19 34 20 36 37 38 39 40 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 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 36 37 38 39 40 -4.7305 1.5181 0.7423 3.0642 5.024 -0.6342 -5.565 -6.9074 -3.3873 3.1037 -1.1952 -1.4499 -2.5717 -2.8264 1.7101 3.7592 -7.8466 3.7907 5.0938 5.6601 3.6479 -5.1279 -5.7037 -6.7539 -7.3674 -0.6323 -1.0248 1.0731 -3.0045 -3.4213 -8.8042 -7.424 -8.0414 3.322 2.2565 5.6483 6.6736 3.9274 4.5345 2.9287 0.0706 -1.6145 -0.0083 1.7261 0.8103 0.0119 0.394 -0.2993 0.0513 -0.6072 -0.8223 0.8657 -0.8027 0.8855 -0.7921 0.6126 -0.0119 -1.6941 -1.5303 -0.2691 3.0239 0.0478 1.4807 -1.3811 0.0226 -1.5101 1.5255 0.6234 -1.4543 1.5846 -0.519 -0.3652 1.0615 -2.6724 1.5316 -2.3631 -0.0886 3.4075 3.0146 3.7247 0.6973 1.3369 -0.1952 0.5501 -0.4198 0.0289 -0.414 -0.239 0.478 -0.0352 0.9961 -0.7135 1.2206 -0.4891 0.4477 0.0144 -1.3966 -0.5644 -1.0214 -0.9278 0.646 -1.3598 -0.4521 -0.1448 0.7029 1.6109 -1.4658 -0.9218 1.9749 -1.0692 -1.2428 -2.3426 -1.4865 -0.6288 1.1316 -1.4384 -1.2705 -0.3407 1.2883 1.0814 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B710D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.0581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18041287581893701072 11045977 3 18334300902271822979 12011746 2 18113621175083428247 12166972 35 17132114641106044001 12236239 1 16988849358216977633 12730499 353 18334583438295743186 12788726 201 15068618258467521237 12969540 114 18041265630764529799 13073987 5 12031521938297785350 13533116 47 18343303647608489491 13668630 136 17060063614130990910 13685833 64 13470685949594489135 14170010 4 18201999946042707664 14251764 18 12612761220524177435 14528608 73 18408319991089662027 15003188 100 18408603690543083373 15048467 5 14418136206271433247 17834072 33 18202281420481166039 17844677 252 18272939288972671665 200 152 17989209213564904331 20157964 124 18272369806204967200 20281389 69 12179840585961719599 20554085 129 17168135758607386257 20645477 70 18271531879998561566 21033650 10 14763255335355374018 21150785 3 17704352186395127045 21315759 40 16845575305527426591 221357 26 18411702058718330260 2215653 11 18335141990154706157 22289505 5 18411141303857090228 23035841 295 16056879135624680575 23081809 10 17131838677220901889 23424782 7 18335422435041327531 23522609 53 16844188894822487513 23559900 14 18113625611383822244 29717793 49 17917997165633424677 300161 21 14129062529874681739 335352 9 18341618123123798214 34797466 226 18343865533048363925 3545911 37 17966972720828307563 4340502 62 8646766690298858024 46194498 28 18272936007686106404 465052 167 14979954774484794775 59755656 215 17967249780578657359 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 17.18 1.79 1.13 23.34 1.13 -0.04 -0.53 6.91 -3.43 -0.29 0.5 -0.23 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.518 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 14 24 30 2 6 18 28 25 22 34 33 12 20 8 29 31 26 7 16 32 4 9 13 15 21 17 23 3 27 11 35 10 19 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 0.41 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 0.37 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.55 30 0.15 34 0.15 35 0.4 36 0.15 37 0.15 4 -0.87 5 -0.62 6 0.12 7 0.28 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 6 5 10 16 18 19 20 rings 6 6 9 11 12 13 14 rings 21 0 0 0 0 0 0 0 1 7