6013 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 41 42 43 44 45 46 47 48 49 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 10 49 21 4 5 11 22 8 10 16 6 12 23 7 9 24 14 17 18 9 25 26 27 28 13 29 13 30 31 15 32 33 34 35 15 20 36 37 38 39 40 19 41 42 43 44 45 21 46 47 21 48 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 11 5 22 2 1 4 3 10 8 16 2 1 5 3 6 12 23 1 1 6 5 7 9 24 1 1 7 6 17 14 18 2 1 10 1 13 4 29 2 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 41 42 43 44 45 46 47 48 49 -5.1688 5.5925 -1.9987 -2.781 -0.6213 0.2144 1.6735 -1.9904 -0.5597 -4.0932 -3.0022 0.1166 -4.3586 2.3266 1.4991 -3.0589 2.4944 1.6734 3.9963 3.576 4.47 -1.8233 -0.7472 0.329 -1.9293 -2.5033 -0.6041 -0.0251 -3.9663 -2.7859 -3.0056 -0.4556 0.2096 -5.0992 -4.754 1.3981 1.9984 -3.668 -3.5953 -2.1427 2.2935 2.181 0.9981 1.3682 2.6709 4.5045 4.2829 3.9997 -5.4481 1.0642 -0.1426 -0.7358 0.5499 -0.7773 0.4455 0.4721 1.7417 1.7829 0.2436 -1.8482 -2.0834 -1.2435 -0.9044 -2.1048 0.7693 1.5542 0.8119 1.4369 -1.0888 0.0565 -0.7663 -0.7247 0.3087 1.677 2.6847 2.0656 2.5906 0.3777 -2.7575 -2.1153 -2.9414 -2.2096 -1.3852 -1.7424 -2.123 -3.0415 -0.0294 1.7114 0.824 1.4748 2.5611 0.167 1.848 0.6934 2.163 1.642 -2.0795 0.793 0.3614 0.9668 0.3563 0.0267 -0.3126 0.1817 -0.4175 0.5808 0.0141 0.7739 0.0627 0.0066 0.4681 -0.2374 -0.6325 -1.4823 0.3431 -1.9252 0.137 0.2213 0.5068 1.4451 -1.3995 1.2696 1.675 0.3563 -1.0422 0.526 1.855 0.6327 -1 -0.365 1.0932 -0.3267 1.3603 -1.7247 -0.3556 -1.9172 -1.6444 -2.0762 1.4208 0.0428 -2.4959 -2.1053 -2.3645 0.7812 -0.8991 0.3474 -0.5287 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000177D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.5416 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18336825385559829163 10759866 29 17897457309511876188 10967382 1 18412548682291571786 11132069 177 18410018732180467827 11370993 70 18410569557056084199 11578080 2 16735503067342509174 12011746 2 18412547592124142406 12236239 1 18040155136873436768 12251169 10 18410008845387181634 12403259 226 18410006624652160988 12403259 415 18408880746209696412 12403260 363 18340481291412090749 12403814 3 17894914044785590877 12507557 5 18408881845467772304 12633257 1 18341888602346167976 12839892 36 18340758291450253690 13140716 1 18339643467883616216 13214271 11 18272369780793716703 13224815 77 18411987974316295335 13675066 3 18187087269080573787 14178342 30 18338527339117458393 14223421 5 18341052895787930134 14341114 176 18411985737129035682 14787075 74 18339640165090922602 14790565 3 18050014594947639924 15163728 17 14691189929019880809 15196674 1 18411420639180230811 15375358 24 18413110541697833299 15536298 74 18272376330249831326 15788980 27 17167859768361771669 16945 1 18267308633664624303 17349148 13 18260547844245275310 17492 89 18410012108956776131 1813 80 17168144512515476742 18186145 218 18411423903503023558 18522853 276 18412546492037592553 19050596 39 18410858775858764633 19784866 9 18412265021155473810 200 152 18202274819337965375 20715895 44 18116989984517715477 21033648 29 18262779827106925672 21267235 1 18410302427354843602 21421861 104 18042966467372004754 21637258 2 15647319828885568714 22182313 1 18189614934485510503 22854114 111 18409735070690792279 22854114 59 18343022189864506130 23402539 116 18272925046486162621 23557571 272 18059303161493107767 23559900 14 18343023255612643838 26918003 58 18409728456589012017 2748010 2 18410304609229794207 2838139 119 14835541671104639250 296302 2 16343984710473737934 335352 9 18411702045432157758 34934 24 18341610383102269379 350125 39 18410857681354741304 351380 180 18413386540454065762 3545911 37 18411703166439727155 42 15 18260548935156425576 5104073 3 18410294747868572393 59755656 215 18339930311854621398 633830 44 17988931080225984300 69090 78 18413386557386229218 7364860 26 18200601276388112774 9709674 26 18341058445033876271 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.43 9.43 2.1 1.06 1.16 0.42 0.43 -0.59 -2.56 -0.22 0.02 0.09 -0.22 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.625 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 11 1 -0.68 10 0.28 14 -0.28 15 0.14 19 0.06 2 -0.57 20 -0.14 21 0.49 48 0.15 49 0.4 7 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 10 11 13 rings 6 3 4 5 6 8 9 rings 6 5 6 7 12 14 15 rings 6 7 14 17 19 20 21 rings 21 6 6 0 0 0 0 0 1 5