69539409 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 8 8 8 7 7 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 2 2 3 4 4 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 14 15 16 16 16 17 17 20 20 20 18 20 19 36 19 8 15 10 18 7 8 11 10 12 9 14 21 22 16 13 23 17 24 15 19 25 26 27 28 30 31 32 18 29 33 34 35 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 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 4.8394 -5.1232 -3.5945 -2.3902 2.9489 -0.5879 0.827 -1.0774 -0.1482 1.6244 -1.5051 1.4273 -2.8642 -0.1282 -3.2518 1.0451 2.7876 3.4974 -3.8471 5.5206 -0.494 0.8739 -1.1594 0.8506 -1.1259 0.5415 0.2225 -4.2903 3.2709 0.2692 1.8175 0.6273 6.5723 5.1188 5.4748 -5.7778 -0.7435 -1.129 -2.7439 1.804 -0.6432 0.263 0.0023 1.5192 2.6731 -0.3914 -0.767 0.1466 -0.5131 3.6138 0.7776 -0.5656 -0.1036 -0.4923 -1.5678 -1.1393 3.2385 2.3727 -1.7675 0.453 4.0144 4.4579 3.0997 1.0632 0.0047 -1.3375 -0.8811 0.375 -1.301 -2.0814 -0.3528 -1.8494 -0.5629 -0.0522 -0.5229 0.4412 0.779 -0.0303 -0.1828 0.2898 0.4907 0.8797 -0.2065 -1.4287 -0.0593 -0.7097 0.2623 2.2468 -1.5721 -0.4474 -0.2366 0.6219 1.3663 0.7379 -0.4583 -2.298 -0.9185 -0.5169 -1.6105 0.396 -2.5369 2.2471 2.9571 2.6188 0.3673 1.0099 1.3827 -0.1743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0425165100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.7879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18113335314623862261 11578080 2 17678988652039730949 12236239 1 17967818223415409646 12553582 1 18336537296586774923 13009979 54 17752466695062791762 13288520 33 18413109437807056662 13583140 156 17770751586961108306 13911987 19 15358282402393525582 14787075 74 18115587187989957200 16752209 62 18336533959565802311 16945 1 18268718199050427453 17349148 13 17531250526580289634 17862501 102 18187364290672200554 1813 80 18271537467254654149 192875 21 17676778612762256852 19862831 5 17894351089872765223 200 152 17675926482196402918 20600515 1 18201449072883396261 20645477 70 18051405469051586663 20671657 53 18337955696429596957 20691752 17 17894631491108152185 21728266 224 18336538322920350330 22112679 90 18336562541956219181 2297311 6 18201167568184305854 23366157 5 18046349901122207813 23402539 116 18410854335105290798 23557571 272 18202285758224224020 23559900 14 18341886424354552553 23598288 3 17753042800569767905 266924 1 17677885726001891040 57100710 210 18339073788212424798 5902787 121 18340204214962062543 6442390 28 17265276279730174841 7364860 26 17984423202916928537 7471813 234 18260267473260094980 7495541 125 17988921202201818290 77492 1 17967540029856971148 7970288 3 18340203115356587263 81228 2 18198079005324917697 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.02 8.63 2.63 1.29 3.58 2.42 0.28 -6.55 -0.5 -2.29 -0.28 1.01 -0.13 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 824.425 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 10 8 7 11 12 2 3 4 5 6 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 0.17 11 -0.15 12 -0.15 13 0.09 15 0.16 16 0.14 17 -0.15 18 0.39 19 0.63 2 -0.65 20 0.28 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.57 36 0.5 4 -0.62 5 -0.62 8 0.17 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 19 anion 6 4 6 8 11 13 15 rings 6 5 7 10 12 17 18 rings 20 0 0 0 0 0 0 0 1 4