2534258 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 16 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 7 -1 11 1 1 1 1 1 2 2 5 6 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 21 22 23 24 24 24 3 4 10 12 19 22 18 20 11 11 13 18 29 20 30 22 14 15 16 17 16 25 17 26 27 28 19 21 24 23 31 23 32 33 34 35 2 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 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 4.6244 -3.8623 4.8846 5.1434 -1.5046 5.2218 -7.1687 -5.2978 -1.231 5.1527 -5.9127 2.9009 0.1464 2.3506 2.074 0.9733 0.6967 -1.9566 -3.4228 5.4031 -4.367 -5.2045 -5.5647 5.9206 2.9755 2.4824 0.6245 0.0641 -1.7668 5.361 -4.2559 -6.5636 6.8693 6.0825 5.1913 -0.8766 -0.1845 -2.2821 0.1453 2.2158 1.8169 -1.1018 -2.2492 -0.0589 -0.5269 -1.1601 -0.6355 -0.2511 0.6222 -1.7011 0.8145 -1.509 1.1216 1.0161 0.7871 1.9517 -0.0212 1.275 0.7918 1.4676 -2.6872 1.8167 -2.348 -0.8824 -1.332 2.9886 1.6875 0.2507 1.8215 0.3178 -0.7253 0.1176 -1.0079 -1.6244 -0.7912 0.7366 0.7931 0.84 -0.2629 0.8679 0.6411 -0.5887 -0.371 -0.8351 -0.2335 -0.7261 -0.1247 -0.4713 -0.2501 1.3764 -0.3664 0.253 -0.0336 2.7864 -1.1091 -0.0311 -0.9312 0.1543 0.004 1.4729 -0.6484 -0.0077 2.833 3.1167 3.4488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0026AB7200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.3157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.013 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18410568526691370312 10554248 39 13398354490945992193 10638233 991 15195279854624179179 106641 1 18040711503043056632 11646440 116 17847058909119963504 11719270 70 18187080641957215683 12236239 1 17022905640329629861 12403259 415 18340762633878253556 12596602 18 17489874830195752971 12616971 3 17022916627114702581 12730499 353 18060422400607229470 12838862 33 18334282177380424619 13533116 47 17988645139047736182 13914758 101 14851592259973242055 13955234 65 17489588905875874270 14251764 18 17458064880925332332 14251764 75 17342924160757273664 14461889 52 18411697716511727642 15119646 104 15647046032820032601 15183329 4 16370729231413484067 16760501 71 18200306753401159144 17349148 13 17022911120370328564 1768 4 17417521544844672392 1768 85 17702370926645913752 17844677 252 17417534601212883384 17857418 61 16732979821147261617 18222031 100 17313110730790723924 18785283 64 18267580389600693520 20281389 69 12175625040815906311 21130935 74 18272093760341699491 21267235 1 18262252062063143863 21521721 280 17489870457359915090 22079108 93 18343860030883950022 22149856 69 18340787978590556531 22224240 67 17704075101703577519 23081809 10 15719397200483165909 23402539 116 17822011986946534629 23559900 14 18191590739822405119 2916195 48 18059564789531289200 29717793 49 12540692617757290406 3004659 81 17749399164868631268 34797466 226 16774079570421058484 397830 11 18201152251734907227 4214541 1 18261962856261312557 4340502 62 18272085007224256290 465052 167 13840265841432733080 495365 180 17847053377697568102 5104073 3 18340486643215674707 531348 171 14707475981044504899 542803 24 14908177534384294253 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.73 18.02 2.06 1.41 9.24 0.28 0.77 0.86 7.19 0.5 0.04 -2.75 -0.31 2.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 930.538 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 32 8 31 2 19 33 23 16 13 28 29 34 17 18 12 14 7 9 5 10 20 6 26 25 27 30 15 11 21 3 22 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.45 10 -0.79 11 0.96 12 -0.01 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.71 19 0.05 2 -0.28 20 0.75 21 -0.15 22 0.22 23 -0.15 24 0.06 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.65 30 0.42 31 0.15 32 0.15 4 -0.65 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 donor 5 2 19 21 22 23 rings 6 12 13 14 15 16 17 rings 24 0 0 0 0 0 0 0 1 4