49795178 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 51 8 8 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 1 1 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 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 24 24 25 25 27 28 28 28 29 29 29 30 30 30 19 28 23 29 26 30 27 8 9 11 9 15 12 27 36 13 15 12 11 14 16 31 14 17 18 32 33 20 21 19 34 22 35 23 24 37 25 38 23 39 26 40 26 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 5.4311 5.3072 -4.8423 -4.5387 0.257 0.6464 -2.2852 1.617 -0.2927 -1.8397 -0.4948 -1.7131 2.5711 -2.4496 1.829 -2.6272 3.5538 2.5094 4.4749 -3.8352 -2.1641 3.4304 4.4131 -4.5798 -2.9086 -4.1164 -3.6438 5.4251 5.1754 -4.3097 0.0568 -3.5237 2.7729 3.5547 1.7574 -1.6712 -4.2169 -1.2443 3.3236 -5.5172 -2.494 -3.864 6.2509 4.5055 5.6214 5.3395 4.221 5.9656 -5.0144 -3.3536 -4.2415 0.5751 2.5211 4.2871 -3.5303 -1.5366 -3.7328 -4.1437 -1.6853 -2.814 -0.4459 -0.3699 -2.9056 -0.6014 -1.7814 -3.0405 0.7952 -0.5304 0.3751 0.5171 0.7859 1.9779 1.4227 1.4936 1.9591 3.1511 3.1418 -4.3601 -0.4621 3.4775 5.4597 0.56 -1.7446 -3.5591 -1.3135 0.3322 -4.9498 -0.1086 2.024 2.1434 1.9476 4.0325 -5.44 -0.258 -0.4506 -1.4421 3.0227 4.0118 4.2222 6.2748 5.7502 5.3489 -1.624 0.3557 -0.4684 -0.0025 0.2193 0.3612 0.1834 0.3179 0.2492 0.0208 0.1064 0.1572 0.3251 0.0482 0.4043 -0.1074 -0.6622 1.3192 -0.6554 -0.8051 0.4692 1.3261 0.3387 -0.9262 0.3482 -0.3495 0.1022 -2.6032 1.4058 0.1456 0.0565 0.0116 0.4963 -1.4139 2.1039 0.2676 -1.2893 1.0462 2.1294 -1.4756 0.8255 0.1441 -3.2927 -3.1982 -2.1551 2.3887 1.3475 1.2644 -0.0489 -0.3031 1.2331 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D06A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.9934 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.866 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18339062810445152912 10498660 4 18410008866582560216 10670039 82 18261680393241787398 10937287 8 18337668594987608737 1100329 8 18121773933339477962 11059048 146 18198350554326544808 11059845 2 18120340260950628288 1200032 147 17899152519907780872 12107183 9 18118379810401794082 12788726 201 17900548079251516862 13617811 41 17975418223933472182 13878862 14 17612292070994225701 13944108 23 17255126644807176020 13965767 371 17968646117538808156 14114211 80 18122925139156594821 14790565 3 18195524784411808609 14848178 96 18194111928659433609 15198563 99 18267304412492527303 15439362 3 18122344575858153942 15513586 35 16880216651700152228 15961568 22 17474949204667285872 16087824 20 18409728500894945735 18681886 176 17691392019838660995 19302320 297 15894478699639117841 19427546 62 17976538317856257297 20567600 9 18194686969098793724 21033650 10 18115601486204623890 22393880 68 18412548721574226486 23559900 14 17835226854018384299 24771293 8 17552355901025233907 283562 15 18190735521824464347 3178227 256 17688882934419796011 4058900 60 17976834090336400705 46194498 28 17844265127735967622 469060 322 18192722365195005955 474 4 17977380534862066857 5252454 2 18188210888470636812 5895379 119 18044665424145111684 6523845 18 18124064297473927736 653340 110 18338231686453573640 7808743 9 18334861619121981004 9849439 229 18267006293922029929 9981440 41 18336536170814499731 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.97 12.44 6.96 1.24 7.26 0.4 -0.58 12.82 -3.47 -10.47 1.29 2.26 0.41 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1278.813 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.3 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 3 8 14 16 12 11 7 9 5 18 2 21 6 4 10 17 1 20 15 13 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.36 10 -0.03 11 -0.18 12 0.15 13 0.05 14 -0.15 15 0.08 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.57 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.06 5 0.33 6 -0.57 7 -0.54 8 -0.2 9 0.14 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 9 cation 5 5 6 8 9 15 rings 6 13 17 18 19 22 23 rings 6 16 20 21 24 25 26 rings 6 5 9 10 11 12 14 rings 30 0 0 0 0 0 0 0 1 2