3045375 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 17 8 8 8 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 16 17 18 18 19 20 21 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 29 29 30 30 31 31 32 25 7 21 12 19 9 10 12 11 14 19 8 9 33 10 34 35 36 37 38 39 13 15 13 18 16 40 41 17 22 17 42 43 23 20 44 20 24 27 45 46 25 47 26 48 28 29 26 49 50 51 52 30 53 31 54 32 55 32 56 57 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 2 8 9 33 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 -4.9475 -2.0901 -0.9543 2.6853 -1.2093 0.5175 -1.5673 -2.6705 -0.9667 -2.0586 -0.3608 -0.7248 0.1233 -0.0368 -1.7903 -1.3854 -2.311 1.5427 1.9 2.4197 -1.0629 -2.6179 -3.6524 3.858 -3.9505 -4.4729 -1.6836 4.6693 4.411 6.0311 5.7728 6.5829 -0.8265 -3.5685 -2.9624 -1.457 0.1071 -1.416 -2.8051 -0.1206 0.6576 -1.7717 -1.2923 1.884 -0.3495 -0.5271 -2.2333 -4.0534 -5.5079 -0.9182 -2.4056 -2.2314 4.2542 3.7927 6.6619 6.2026 7.6432 -2.5143 4.1207 -0.1344 -1.8648 1.5923 -1.6792 3.6472 3.4312 2.2558 2.4103 -1.2088 0.3687 -0.3698 -2.4425 -1.643 -1.8872 -1.9328 -0.1011 -1.4392 -0.5955 4.3219 -1.8779 -2.3047 -0.3099 -2.268 -2.4612 4.813 -1.1638 0.8147 -0.8934 1.0849 0.2308 4.3506 3.0258 4.3556 1.6721 2.29 2.8872 1.7971 -3.4874 -2.4234 -2.4947 -0.8519 0.5204 5.0663 3.3905 -1.8 -2.5023 -2.7616 4.9847 4.0839 5.7464 -2.0448 1.4895 -1.5585 1.9603 0.4413 2.1691 -0.9079 2.9541 -1.881 1.4349 -1.044 0.3168 1.3475 0.155 2.2896 -0.0464 1.8547 0.8981 -2.172 -0.1595 -2.6197 -1.4369 0.9736 -1.0325 0.0892 -1.868 0.9498 -1.5997 0.2311 0.7872 -0.4872 -3.1584 0.9794 -0.3828 1.1141 -0.2483 0.5002 0.7194 0.8644 1.8544 -0.6323 -0.0525 3.0379 2.8031 -1.8457 -3.0191 -3.4455 -2.9681 1.7985 -1.4968 -2.0768 1.9597 -2.5903 -0.6274 -3.9205 -3.5409 -2.9921 1.4632 -0.97 1.6965 -0.7264 0.6048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E77FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.6975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18271261499291291116 10688039 33 18410853304170883663 11045515 52 18263073473830561956 11101153 10 18265618861341855920 11421498 54 18337662092328735874 11578080 2 17986691280935695174 11582403 64 17464812377004578009 12156800 1 18055385546066559685 12422481 6 17985857911077609011 12741549 16 18262787597192666935 12788726 201 18341038679673599306 13140716 1 17272564195260471266 13149001 5 17123981351668819687 13540713 4 17845104961040754270 13947920 24 18267284466279860709 14713325 29 18341045229208022583 14840074 17 17986683773037559842 14910302 57 16844750715088330494 14955137 171 17769662223792731595 15276724 80 18130223878178264936 15439362 3 17690832785210915129 15575132 122 18201162152183222004 1813 80 18198915879602355311 18336668 15 17630892797143092043 18603816 31 12607412075049238076 20587220 17 12544873885106881503 20600515 1 18264502843516380031 20739085 24 17984990555132499483 21304303 282 17826209840562931021 21304303 64 18048597319736597316 21641784 216 18336838579736370844 22182313 1 17631464379880388926 22907989 373 18130497574679045560 238 59 17187840922812380461 350125 39 17774725376481173560 376196 1 16814043265805329937 4409770 3 17987500563947805143 460360 51 18129945547344819406 469060 322 18340219573369643435 46939830 39 18055049207287879893 5080951 261 18199163149728254352 513202 73 18341902848647778002 5951187 136 16241227326050274860 6677587 24 16164919097342072013 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 632.84 10.48 5.4 2.7 17.92 9.5 -0.66 -6.06 3.17 -7.44 -3.34 -2.5 0.9 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1380.569 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 13 6 18 7 8 19 5 17 11 10 3 2 9 4 21 14 12 16 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 10 0.3 11 0.08 12 0.62 13 0.01 14 0.3 15 0.03 16 0.14 17 -0.14 18 -0.15 19 0.62 2 -0.56 20 -0.01 21 0.28 22 -0.15 23 -0.15 24 0.03 25 0.18 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.57 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.47 7 0.28 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 5 7 8 9 10 rings 6 15 17 22 23 25 26 rings 6 24 28 29 30 31 32 rings 6 6 11 13 18 19 20 rings 6 6 11 14 15 16 17 rings 32 1 1 0 0 0 0 0 1 1