60193904 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 52 53 54 55 56 57 58 59 60 61 62 63 64 9 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 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 15 17 17 18 18 18 19 19 20 21 21 21 22 22 23 23 24 24 24 25 25 26 26 27 27 29 30 30 31 31 32 32 33 34 34 34 29 16 22 57 28 34 9 10 16 11 14 21 13 20 24 9 10 11 12 35 36 37 38 39 40 13 17 14 22 41 16 18 19 42 20 23 19 45 46 43 44 25 26 47 48 49 50 27 51 52 53 54 28 55 29 30 28 56 31 32 58 33 59 33 60 61 62 63 64 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 14 6 13 22 41 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 52 53 54 55 56 57 58 59 60 61 62 63 64 -3.2858 3.2224 -2.5777 3.7997 2.084 -1.9918 -0.286 0.5232 0.8435 1.7927 -0.7662 0.5655 -0.5723 -1.8952 4.2869 3.1485 1.5876 5.3312 5.6632 1.0239 -2.4199 -2.1347 2.9277 -1.2115 1.7407 -3.8683 3.654 3.0681 -4.2256 -4.8536 -5.5682 -6.1963 -6.5537 3.1441 0.9955 0.1933 1.624 2.5566 -0.9236 -0.6294 -2.6855 4.0361 6.3101 5.8196 5.259 5.7531 -1.7795 -2.3327 -2.9294 -1.2342 3.4046 -1.0852 -2.2366 -0.9966 1.2428 4.6876 -2.7303 -4.5915 -5.846 -6.9636 -7.599 3.8703 2.303 2.8512 0.3983 -3.6051 2.0087 4.4366 -2.5538 -1.1001 2.2129 -1.3784 -2.1279 -2.0168 -1.8376 0.1737 0.8958 0.364 -3.5005 -3.2291 1.0597 -2.442 -3.6856 2.3424 -1.4157 0.6728 0.9314 3.3244 3.4944 -1.0725 2.0762 3.3376 -0.1701 -1.6585 0.1463 -1.3421 -0.4397 5.7003 -1.5118 -2.9722 -2.8059 -1.332 -2.9161 -1.7067 0.8709 -4.1132 -4.4141 -3.5826 -1.517 -2.3347 -0.9332 -2.4954 0.0375 0.5433 -0.0401 3.8247 2.9781 4.0192 4.4528 1.97 2.193 -2.3674 0.849 -1.7992 -0.1934 6.4603 5.7645 5.9383 2.3708 1.7514 -2.8011 0.9567 0.0526 -0.9871 -0.5503 -0.6477 0.6701 -1.2605 -1.3767 -0.5095 -0.7741 -1.2189 -0.34 0.5857 -0.0922 -0.5431 0.2284 -0.1341 0.3747 -2.7013 0.3272 -0.6083 0.2114 0.6008 0.6756 0.6166 1.6025 -0.1939 1.8097 0.0134 1.0151 0.876 1.5612 0.9183 -2.0007 -1.6378 -1.2441 -2.4587 -0.6547 -1.2008 -0.2457 1.295 0.0143 -1.5349 1.1229 0.5582 -3.1083 -3.3119 0.3889 -1.5712 -0.4747 0.2079 0.1447 0.9961 -3.7434 -0.9749 2.5896 -0.6045 1.1766 1.183 1.5748 -0.1523 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.3569 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.001 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18059860541486096833 10074138 170 17184448938188466410 10290309 65 18120919862408625612 10411042 1 18267867190484258342 1100329 8 17978504231008081628 11297750 10 18114738235932044341 11578080 2 17895757292409757981 12107183 9 18126297350557024849 12422481 6 18272648996079605250 12788726 201 17974593315667334558 12988421 55 17836905052244456560 13140716 1 18122903398363769468 13383668 251 18339066198530920114 13540713 4 18114725071941613349 14363568 33 18411135840595113204 14444916 359 18193840577669881868 14739800 52 17417525933958032715 14787075 74 18042136379470519714 14790565 3 17978231886979290197 14849402 71 18341059587647826698 14955137 171 18198630934476861518 15347590 135 18188202088806295970 15420108 30 18058447780228153959 15775530 1 18042947835882865821 15927050 60 18053666064689496262 17980427 23 17702394940276829715 17980427 26 18127406967783886492 18393751 57 17832702757552741385 19319366 153 17985269818032403577 20028762 73 17187849156238956302 20101258 96 18194118517048984484 20642791 268 17844543123325554995 21033648 29 17749388200877297431 21639891 77 18045775681231909348 22182313 1 17822836646395128655 244849 19 18040983039206767527 25223398 141 17099185200632715885 3411729 13 18200319938591574191 4149490 64 18337114575189925731 5171179 24 18335976489658250429 552612 73 18114745941003296165 6086070 43 18341611452438447557 6371380 46 18053395580845507376 7288768 16 17838054067216562008 86090 222 17530973500625670355 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.88 11.89 6.21 1.76 11.14 5.59 0.58 -7.49 -5.03 -13.27 -1.52 1.95 0.31 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1450.211 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 17 25 23 28 27 20 14 26 33 11 15 9 22 32 4 24 3 12 18 31 30 5 2 19 21 16 6 8 29 10 13 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 46 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 15 -0.1 16 0.63 18 -0.2 19 -0.2 2 -0.57 20 -0.15 21 0.41 22 0.28 23 -0.15 24 0.26 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 0.19 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.51 51 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 17 20 rings 6 17 20 23 25 27 28 rings 6 26 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings 34 1 1 0 0 0 0 0 1 1