10660994 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 8 7 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 12 6 7 10 9 17 13 17 13 30 31 8 11 9 12 9 13 14 23 15 24 16 15 25 26 18 19 27 20 28 21 29 22 32 22 33 34 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 -1.6688 0.6741 0.5702 2.9101 4.3642 1.9579 -0.0189 2.0499 0.8162 0.2271 2.8188 -1.3607 3.1337 1.0471 2.3824 -2.5336 1.681 -2.297 -3.7939 -3.3894 -4.8863 -4.6841 -0.7773 3.8225 0.7412 3.0225 1.577 -1.3073 -3.9824 4.5827 5.0716 -3.2326 -5.8945 -5.5346 0.0132 -1.1713 2.3622 2.6677 0.8608 -0.8342 -0.0146 0.5355 1.0417 -2.4904 -1.9066 0.0281 1.3285 -3.4911 -3.1772 0.1156 3.08 0.1379 0.1696 0.219 0.2505 0.2751 -2.6703 -1.7523 -4.5285 -4.0061 4.1573 0.0947 0.152 -0.1081 1.5488 0.238 0.2943 0.3381 2.3767 0.3477 0.579 -0.2724 -0.9116 -0.1105 0.6678 -0.0699 0.4152 0.4422 -0.488 1.1669 -0.4286 0.0837 -0.3949 0.2394 0.2063 -1.1134 0.7828 -1.9769 -0.0808 -1.4607 0.8061 -0.8517 0.1413 -0.6772 0.3038 -1.5539 1.8514 -1.0482 -1.1367 -3.0516 0.3208 -2.1332 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A2AC8200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.3362 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.995 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16371558186520152397 105312 117 18045508766395312500 10693767 8 18131073684560384606 10967382 1 18339094717661949994 11582403 64 17680960171003882921 11725454 13 17677320727370122897 12236239 1 17632582643182164465 12553582 1 18051143492366842514 12730499 353 18335423508503141371 13009979 54 17488468464244639011 13083527 12 18122889959553869738 13140716 1 18196098965720176376 13583140 156 17458909382933111936 13911987 19 18263943175102414148 15131766 46 14937539868141204622 15502722 9 18410288108176302991 16752209 62 16343422805041472937 16945 1 18339658810055592592 17818456 19 17199958743778588193 1813 80 17843125792275371303 18186145 218 18340484585747342061 18219364 16 18191885602116978544 19862831 5 17775288304527429333 19930381 70 18337107964548817765 20645477 70 18335422339918875395 21452121 199 18048018684884338730 21639500 275 18410573998115526379 22112679 90 17417257507049788331 2255824 54 18342172250201861719 22907989 373 17255969394725942852 23114952 82 18187642449364362381 2334 1 17764605600271296168 23557571 272 17313396664249390595 23598291 2 17916034460131775761 238 59 18336532902439312959 25 1 18408886269194331788 266924 87 18337113341769102076 2748010 2 17907877432795350448 3060560 45 18410569626065802548 350125 39 17905341967207487322 4409770 3 16685663729989521976 474 4 18412543249147457905 5281201 14 18262794065323841333 633830 44 18129961072907607021 7471813 234 18197208144839397806 77492 1 17704077261533647819 81228 2 17256514224154118402 8272917 22 18340774758406951309 84936 182 18130505322541910201 9981440 41 16121593322838635784 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.96 7.58 3.33 1.36 7.27 1.1 0.07 -1.34 -2.99 -4.81 0.02 1.42 -0.07 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 968.954 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.57 10 -0.18 11 -0.11 12 0.57 13 0.41 14 -0.15 15 -0.15 16 0.09 17 0.47 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.4 31 0.4 32 0.15 33 0.15 34 0.15 4 -0.62 5 -0.9 6 -0.2 7 -0.24 9 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 cation 1 5 donor 3 3 4 17 cation 3 4 5 13 cation 5 2 6 7 8 9 rings 6 16 18 19 20 21 22 rings 6 2 6 10 11 14 15 rings 6 3 4 8 9 13 17 rings 22 0 0 0 0 0 0 0 1 5