3981198 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 16 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 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 5 7 13 11 13 28 8 12 6 10 9 14 8 9 13 24 15 16 12 17 18 25 26 27 21 30 22 31 19 29 20 32 20 33 34 23 35 23 36 37 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 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 -1.0512 1.7567 3.6422 1.9413 -2.4417 -2.118 -0.0081 1.4317 -0.7098 -3.7402 4.1897 3.3296 2.2844 -3.1044 -4.412 -4.3175 5.5723 3.8759 6.1044 5.2572 -5.6657 -5.5713 -6.2453 -0.2501 -3.7047 -2.6121 -3.7787 4.2687 6.2384 -3.9747 -3.8061 3.2281 7.1785 5.6723 -6.1909 -6.0231 -7.2216 0.6405 -2.7675 -1.4638 0.7019 -0.2884 -1.5623 -0.6616 -0.4795 -1.7786 0.3276 -0.1937 0.8754 -1.6918 -2.6003 0.2405 1.0063 -0.009 2.1491 1.2647 2.3433 0.8339 1.5998 1.5135 -2.7064 -2.264 -3.5349 -2.8241 -2.2367 -0.8441 -0.2868 1.0814 2.9991 1.4179 3.336 0.7665 2.1287 1.9754 0.2575 0.5655 0.3539 -0.1817 -0.111 -0.5236 -0.1343 -0.0138 -0.5371 0.0407 0.153 -0.0992 0.3221 -0.9118 1.2587 -1.0309 0.2184 -0.2875 0.0285 -0.2234 1.4055 -0.8839 0.3343 -0.8526 -1.7636 -1.2007 -0.0785 0.5583 0.4171 2.1032 -1.9875 -0.4878 0.0779 -0.3713 2.3538 -1.718 0.4486 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003CBF8E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.7836 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967536791436026793 10014705 185 18410289233520914671 10906281 52 17775016660968028273 11089746 13 17632290185831796232 12107183 9 18339072667247579202 12236239 1 18343301478929729274 12390115 104 18270693059620663071 12596602 18 17967534554132560585 12616971 3 18260819402464538922 12788726 201 17417819379130345337 13167372 99 18340488859292737736 13540713 5 18339622517134379886 13583140 156 18113905948901068659 13631057 29 18198617938275342239 13675066 3 17821732710929847167 13685833 64 10015577320668864373 13785724 45 17619631280728497050 13955234 65 18188770522799697730 14790565 3 18337955704935031548 15183329 4 18131073723109217548 15188451 53 15647347385422191649 15196674 1 18338795719165911062 15348495 7 17531535372436700592 15475509 35 15936960826863479530 15778101 99 18341615948794335654 19427546 20 18270676610202089399 20157964 124 18337670819954611541 20281389 69 18408321103069798065 204376 136 18342740677003502375 20511986 3 18271511074722856992 20645477 56 18260543416339695813 21033648 144 18200016443523746309 21033648 29 18115572786890968805 21236236 1 18342737472847155935 21421861 104 18041829615899872410 22956985 138 13263777561956624848 23198884 109 16630529527179847157 23402655 69 18343017822257299478 23559900 14 17988928830043273694 25147074 1 18342160172981036023 2838139 119 18412257333386021173 29717793 49 17489311863262786012 300161 21 18272083911754225752 312425 54 16298106458703568609 335352 9 18410292502645226342 3472631 163 18343867735754689980 34934 24 18411696586592190159 350125 39 18335417955305944268 3545911 37 18410576179885020652 397830 11 17895491301148429601 4073 2 17894918468058938018 4340502 62 17385729071052510659 474 4 18334576867243284202 5104073 3 18335413625651720026 59755656 215 18271251526102708732 633830 44 18410853309004096982 6697151 62 17175428630388433227 8272917 22 18411139109002279366 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.35 15.69 2.53 0.95 0.06 0.92 0.09 -10.55 1.22 -0.63 -0.34 1.27 -0.06 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1017.934 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 12 9 2 4 6 8 5 7 10 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 0.05 11 0.12 12 0.18 13 0.63 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 28 0.37 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.63 5 -0.01 6 -0.18 7 -0.05 8 0.53 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 5 6 7 9 rings 6 10 15 16 21 22 23 rings 6 11 12 17 18 19 20 rings 6 3 4 8 11 12 13 rings 23 0 0 0 0 0 0 0 1 2