5819 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 53 53 53 53 8 8 8 8 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 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 19 19 20 20 21 21 22 23 16 17 22 23 15 19 18 34 18 24 35 11 30 31 11 12 25 26 18 27 13 14 17 28 16 29 16 17 20 21 23 32 22 33 24 24 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 11 9 10 18 27 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 0.1456 0.6342 6.5942 1.8786 1.4387 -3.2006 -5.3952 4.9129 -5.6938 -4.0749 -4.3742 -2.5991 -1.841 -2.0343 0.1052 -0.6725 -0.4791 -4.404 2.3093 1.8017 3.6685 4.5469 2.6802 4.0527 -4.6165 -4.4434 -3.6447 -2.309 -2.6522 -5.7088 -6.3949 0.7444 4.0312 -3.231 5.8199 -0.7021 -2.5402 -0.2322 3.3285 -1.8017 2.1698 1.8399 2.359 0.6242 -0.8508 0.5785 -1.1048 -1.5827 -0.8548 -1.5708 -1.0897 -1.8174 1.571 -0.7591 0.4555 -0.9539 0.098 1.5074 1.3287 -1.0719 -1.5837 0.9214 -1.7676 -0.4826 0.0053 0.2563 0.6444 -1.9213 2.8182 2.0536 -3.2374 2.5616 -0.419 1.109 -0.4835 -0.5863 -1.0559 0.5438 1.3862 0.2824 0.7604 0.0776 1.1336 -1.162 -0.298 -1.3512 0.9443 -0.3892 -0.2258 0.2026 -0.4023 -0.1425 0.4622 0.2896 -0.6477 1.0139 1.5033 2.0973 -1.9753 2.1963 0.7433 0.3516 -0.7398 -1.3217 0.3702 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016BB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.0987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.029 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17972020454231449901 10165383 225 17821449036861445606 11763715 3 17399250023354042990 12236239 1 17275107258428813414 12596602 18 15575007199035956725 12633257 1 17532081877360907868 12788726 201 18340488838556113552 13103583 49 14562539453318960509 13149001 5 14763768871103977471 13402501 40 18410011026814479673 13544653 18 10953457423204011331 13583140 156 18341904021015457815 14178342 30 17313115167698377131 14279260 333 18267584616480956702 14466204 15 18410004417175816040 14739800 52 18189041024129029577 14790565 3 17476075104970475696 15209294 21 18040434369766669999 15238133 3 18335707169802945492 15295992 7 18336552736593030810 15475509 84 17393590398934442025 19930381 70 16540721743423659219 20511986 3 17274528937129973730 20723712 36 16950291693107653143 20739085 24 16733550386173254683 21033648 29 17967251983981360665 21279426 13 18411422804598024524 21475661 188 18408880758920368945 21709351 56 18059853999527796454 23227448 37 18342173418791402519 23402539 116 13686303469704314790 23419403 2 15232405212402377215 2838139 119 18202561757112565429 3633792 109 16056052246871964262 392239 28 18115322171491007707 4325135 7 17989207058514870511 469060 322 16038016270257117290 5081480 168 16627182489199555045 57724786 102 18190180268948023868 5895379 119 17626098646792586137 5951187 136 17262998057784145413 59755656 520 18186519920997011938 633830 44 18335411413822767622 9981440 41 16905225185956029032 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.19 11.91 3.12 2.21 1 1.93 -1.06 6.08 0.27 0.34 1.7 -0.58 -1.26 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1008.297 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 14 22 4 5 20 21 11 9 16 12 10 2 19 23 17 13 6 15 18 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.14 11 0.33 12 -0.14 13 -0.15 14 -0.15 15 0.08 16 0.08 17 0.08 18 0.66 19 0.08 2 -0.08 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 28 0.15 29 0.15 3 -0.08 30 0.36 31 0.36 32 0.15 33 0.15 34 0.5 35 0.45 4 -0.08 5 -0.17 6 -0.65 7 -0.57 8 -0.53 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 3 6 7 18 anion 6 12 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 24 1 1 0 0 0 0 0 1 2