70595388 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 8 8 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 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 13 34 13 4 5 7 19 6 8 13 20 21 9 10 22 23 24 11 25 14 15 12 26 12 27 28 16 29 17 30 18 31 18 32 33 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 3 4 5 7 19 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 -4.2606 -2.8824 -1.2502 -0.2816 -2.4343 1.0453 -1.7282 -0.7468 1.5533 1.9071 0.115 1.442 -3.1786 2.1126 1.4829 2.6016 1.9717 2.5311 -0.752 -2.0682 -3.1519 -2.3284 -2.3442 -0.8763 -1.7762 2.9448 -0.2471 2.1128 2.174 1.0486 3.0367 1.9165 2.9115 -4.7545 -1.2213 -2.1685 0.1811 1.2825 0.098 1.0027 0.3887 2.597 -0.3543 2.0373 3.6318 3.3518 -1.2193 -0.8622 -1.1524 -2.1682 -2.4583 -2.9663 -0.7924 0.1931 0.9052 1.2981 -0.4516 0.4664 2.8409 1.8383 4.6552 4.1575 -0.2537 -0.7724 -2.5639 -3.0801 -3.9833 -2.0676 -1.1261 0.4088 0.61 0.2082 -0.3729 -0.1181 2.0531 0.1705 -0.0865 -0.4821 -0.1936 -0.5199 -0.3034 1.086 -1.2282 1.1168 -1.1975 -0.025 0.6016 -1.4032 -0.185 2.1643 2.3892 2.7384 0.4177 -0.7398 -0.2237 -0.8035 1.9852 -2.15 2.0299 -2.0863 -0.001 -1.0777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435333C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.8006 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 15880726076295008963 11265709 11 18337103454305551891 11578080 2 16952243210926345628 116883 192 18268702806219844365 12403259 327 15983702109299550707 12500047 106 17185591317964366438 12553582 1 18266192650932577307 12730499 353 17974849785797706175 13004483 165 18049133632329489043 13083527 12 18337652175385587168 13538477 17 16741179777489133016 13931106 250 17834102057496195471 15669948 3 17469337937205609494 15906896 17 17323253510439600137 16752209 62 17614285463788614889 16945 1 18336563688891692328 19591789 44 17473265856148171822 20524608 308 17474104302552172248 20626108 58 18127382692877168263 20645477 70 18266173032107414967 20871998 184 17472434148684866136 21421861 104 18268448982516879195 21452121 199 18338500985108030619 21524375 3 17688032332915053244 21731516 1 18192168021918058779 23184049 29 18265050228365239522 23419403 2 17173160531436941140 23557571 272 17910954643835077158 23598288 3 17540566542040719358 23728640 28 17254554898596916379 238 59 17692230247204551975 257057 1 18337381630794871352 2748010 2 18120661223450787104 3060560 45 17904476655719968125 6338986 31 18338230453760841483 7364860 26 18337669848806764333 81228 2 18124312701418613577 8272917 22 18196941178731607679 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.69 4.86 4.3 1.28 1.31 2.52 0.36 -5.07 -0.19 -2.45 -1.1 0.05 -0.47 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 765.921 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 24 16 14 5 7 15 9 6 18 23 13 22 20 3 4 11 8 10 1 21 17 12 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 0.66 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.14 5 0.06 8 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 7 hydrophobe 3 1 2 13 anion 6 4 6 8 10 11 12 rings 6 9 14 15 16 17 18 rings 18 1 0 1 0 0 0 0 1 1