4691858 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 50 8 8 7 7 7 6 6 6 6 6 6 6 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 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 27 28 29 29 30 30 31 11 12 27 31 13 20 21 12 21 13 46 7 8 9 32 10 11 12 13 18 19 14 17 15 16 22 16 33 34 23 35 24 36 25 37 27 38 39 40 26 41 26 42 28 43 28 44 45 29 47 30 48 31 49 50 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 6 7 8 9 32 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.4568 -5.3263 -3.0428 -1.8402 -1.8689 0.6947 1.7675 -0.6083 1.1654 2.9517 1.584 -0.6834 -1.9043 3.9306 2.5553 3.721 3.2212 1.2879 1.4755 -4.3503 -2.9259 5.1124 4.4005 1.7256 1.9131 5.3473 -5.086 2.0382 -5.5628 -6.1598 -5.9898 0.4905 2.4081 4.4651 2.5065 1.0401 1.3884 -4.2707 -4.9673 -3.8768 5.8661 4.5721 1.821 2.1563 6.2648 -2.7986 2.3784 -5.4992 -6.6522 -6.2673 1.3546 1.2631 -0.3557 0.994 -1.3608 -0.3137 0.7083 -0.0454 -1.7087 0.9083 1.4491 0.7403 -0.64 1.8232 2.3387 2.5197 0.2541 -2.6206 -2.0803 -0.8882 0.4468 2.0368 0.4777 -3.9184 -3.3782 1.367 0.0335 -4.2972 -0.1334 1.1049 1.9206 -0.1722 2.8994 3.2222 -0.4351 -2.3453 -1.3894 -1.892 -1.026 0.6139 2.7347 -0.0421 -4.6348 -3.6736 1.5441 -1.6958 -5.3079 -1.0212 1.3699 2.9405 -2.0913 0.0866 -0.7304 -2.2976 1.1148 0.2461 -0.13 -0.4767 -0.0375 0.6441 -1.3091 -1.577 0.0311 0.1724 -1.7589 -1.0246 1.8695 1.0057 -1.3417 -0.3536 -1.8482 0.9016 2.5842 0.7419 -1.6054 2.0987 0.5757 -0.5635 1.8316 2.168 1.0737 1.3159 -2.6781 -1.3953 2.3077 2.0269 -2.1745 0.0786 -1.2519 -2.3801 0.5412 3.5223 1.5527 -2.6218 2.6515 1.3711 -0.7689 2.4439 3.0924 0.851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0047979200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.3963 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.011 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17631172975082098377 10674148 151 18337968882807968956 11070050 100 18343302591220731890 12422481 6 18113328713343056017 12633257 1 17894905273887346473 12788726 201 17473825507915311510 13540713 4 17897716570775197053 13583140 156 17917991715947816539 13782708 43 13696682829864984920 14739800 52 17704068465461965513 14931854 50 12175354664219377088 15420108 30 18270951431810507382 15775530 1 17971178245140244821 15950262 2 16700033080572123872 17913733 40 18341322340614102729 19377110 9 18340488967447401539 1979834 28 18260836994465706925 20739085 24 17967541189424795349 21421861 104 18341052895735273667 21424621 283 17845927558867713896 21927370 108 17695345868332440386 22149856 69 18196681608547095459 22182313 1 17895748475036792063 22393880 68 11239705371702309129 2260408 40 18336551504000700577 23559900 14 18265348230608714031 244849 19 17970337114803482575 27425 322 17416955308856355008 3411729 13 18343585122585551019 376196 1 16270217483656257944 392239 28 16588296232963092617 44317340 157 10303803273557661849 460360 51 17313945204477128181 465052 167 17240197742534458736 5385378 56 18412826867808903618 563151 74 18272942609098475715 6371380 46 17249761058698015245 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.28 12.25 3.83 2.36 17.15 5.04 0.18 -9.38 8.88 -4.62 -0.63 -0.49 -0.86 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1390.292 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 7 5 10 3 12 6 4 2 11 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.16 11 0.08 12 0.25 13 0.49 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 0.55 21 0.44 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.04 28 -0.15 29 -0.15 3 -0.47 30 -0.15 31 -0.01 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 40 0.06 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.85 50 0.15 6 0.43 7 -0.14 8 -0.12 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 5 donor 3 3 4 21 cation 3 3 5 13 cation 5 2 27 29 30 31 rings 6 1 6 7 8 11 12 rings 6 10 14 17 22 23 26 rings 6 3 4 8 12 13 21 rings 6 7 10 11 14 15 16 rings 6 9 18 19 24 25 28 rings 31 1 0 1 0 0 0 0 1 1