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-0.4803 0.0039 -0.5609 -1.1075 0.6634 -0.1039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00607C6000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.6983 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.976 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834394901146337106 10937287 8 18338516322642245677 1100329 8 18265609880190570282 12107183 9 18262785265289299514 12173636 292 18410291423759082999 12293681 160 17900519470707168467 12403259 226 17839182153778567264 12788726 201 18118393175459369082 13140716 1 17685783814546066306 13540713 5 18187075175212453674 13590594 115 17905614651088231139 138480 1 17185876086874713209 13944108 23 17398678904568250196 14114211 80 18122930653778668916 14178342 30 18265878320030578504 14508225 48 17836922674478915175 14790565 3 18194125114393648668 15081414 286 17329998404580722731 15420108 30 18263629698292323064 15664445 248 17187588563170562517 15927050 60 18339080393835748182 15961568 22 17403174193665783728 16087824 20 18338799052731030287 16728300 4 16379713070795426682 16988056 13 16966318995012335293 18785283 64 17760087316013499633 19319366 153 18055903295910932953 19427546 62 18121217572524550369 19591789 44 18265897951703660755 20028762 73 17910663272536357069 20739085 24 17472974004456848787 21033650 10 18044680782926582292 21267235 1 17832994115138644570 21285901 2 17770800187993885166 21307412 95 17913794747111040422 22440779 20 16886729021071105570 23558518 356 18261673770054147938 23559900 14 16969982052238143960 238 59 17176260986464777597 23929065 36 18125417947154888216 283562 15 18118959441306617762 2871803 45 17905041809397891146 3091708 16 9197470296321386043 3178227 256 17905623106897375898 350125 39 18409450314564867411 38695281 34 18194681462607205209 3886686 26 18050247507029062730 394222 165 18043246829867471649 474 4 18051126991582350873 653340 110 18267857462124519600 7164475 11 18194402418930306030 7808743 9 18410012160912679904 9709674 26 18196943394887519414 9981440 41 18337388228297571225 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.74 8.55 6.97 0.8 5.56 2.68 -0.16 5.95 -1.18 -12.32 -0.18 0.47 -0.16 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.695 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 5 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.68 10 0.14 11 0.28 16 0.06 18 -0.14 19 0.3 2 -0.22 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.34 26 0.66 3 -0.53 4 -0.65 44 0.4 45 0.15 46 0.15 47 0.15 48 0.45 5 -0.57 51 0.5 6 -0.51 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 1 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 26 anion 5 7 8 11 13 15 rings 6 18 20 21 22 23 24 rings 6 7 8 9 10 12 14 rings 6 9 10 16 18 19 20 rings 26 5 5 0 1 1 0 0 1 3