52356350 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 16 8 8 7 7 6 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 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 20 20 21 21 22 22 23 17 18 7 8 9 10 17 19 24 7 9 25 26 27 28 10 11 29 30 12 13 14 15 31 15 32 16 33 34 17 24 19 20 21 22 35 23 36 23 37 38 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 14 11 33 16 17 24 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 2.8745 -2.1565 -3.5959 1.2069 1.3823 -3.5546 -2.1457 -2.1538 -4.3636 -2.8081 -1.4351 -2.6663 -1.3201 -0.7656 -1.9267 0.5018 1.4153 3.2935 2.2756 4.4402 2.4128 4.5511 3.5518 0.9863 -4.0857 -3.4839 -1.7142 -1.4803 -4.7623 -5.2348 -3.15 -0.7547 -1.3944 -1.8318 5.2244 1.6376 5.4307 3.6552 1.2787 0.4188 -1.8431 -0.0521 4.4721 -1.2807 -0.7502 0.1563 -1.3085 -0.9173 1.0701 -1.1095 0.8865 2.2229 -0.2091 2.2684 1.1104 -0.3441 -0.8972 -1.075 -2.2291 -2.3911 -2.9627 3.4854 -0.6589 -2.2885 -0.4688 -1.5186 -0.3164 -1.959 -1.9515 1.5843 3.1104 -0.3581 -0.6353 -2.6852 -2.9744 -3.9877 0.7487 -1.2364 0.0938 -0.7006 -1.2173 -2.2721 -2.0557 0.1103 -0.9846 0.7301 0.8897 2.1093 2.2674 0.296 2.8755 -0.1799 -0.1277 0.3434 -0.4394 0.6932 -0.8868 0.2376 -0.5423 -0.7522 -3.002 -2.6973 -3.0228 -1.6391 -0.7325 -1.1214 2.5985 2.8808 0.2345 3.947 1.3018 -1.4961 0.4971 -0.8875 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031EE4FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.6969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 16386520112521535750 11552529 35 17202757078006862294 11578080 2 17703207608066678097 11582403 64 16168277457077858213 12156800 1 15964760744845970415 12363563 72 18334013865539472930 12422481 6 17699321822736698795 12553582 1 18265918924303527062 12596599 1 17631741439419898094 12633257 1 15339120164862260163 12714826 92 16588607343081860875 12788726 201 17828473674864891520 13004483 165 18199733778803573599 13583140 156 14332546845121023358 13681431 1 18114190760809373212 13911987 19 17756720989150990876 14114206 34 17751373785052806926 14659021 117 18046337540528090082 14787075 74 16482448593677896640 14863182 85 16024573524651484091 15475509 35 17411894373489447911 17138139 8 16765061633399743030 17357779 13 18261391122540666426 1813 80 18343030981773201358 18915476 22 17899701442350216253 18927931 339 18046359530892572442 20645477 70 18045216291685316961 21304303 282 16955322895529799724 23419403 2 13778810880175186545 23526113 38 17967807284176073816 23598288 3 17756176425888798484 23728640 28 17616815435627789146 238 59 18117271677851345063 27216 239 12750944490937440291 392239 28 16772086259003752522 46194498 28 17971732601354580799 58260988 647 18261679255345018555 59755656 520 17186187776947215468 81228 2 18046345232550909016 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.06 7.83 3.75 2.13 2.7 3.39 0.82 -7.53 -0.37 2.89 -1.78 -2.63 -0.19 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1040.741 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.2 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 30 20 14 22 29 5 17 28 26 3 27 12 13 10 8 24 21 6 25 19 31 11 7 16 18 4 15 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.08 11 0.03 12 -0.15 13 -0.15 14 -0.18 15 -0.15 16 0.11 17 0.33 18 0.04 19 0.23 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.49 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.56 7 0.28 8 0.08 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 17 18 19 rings 6 18 19 20 21 22 23 rings 6 8 10 11 12 13 15 rings 7 2 3 6 7 8 9 10 rings 24 0 0 0 1 1 0 0 1 1