61509817 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 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 14 14 15 16 16 17 17 19 20 20 20 7 33 13 18 8 13 23 18 19 20 7 8 9 11 21 10 14 22 15 24 25 26 27 13 16 17 15 28 29 18 30 19 31 32 34 35 36 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 7 1 6 11 21 3 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 3.2754 -0.2463 -4.3 0.5987 -4.2824 2.8697 2.3531 2.0007 4.2474 2.5092 2.1242 -1.7354 -0.3904 4.7562 3.8871 -2.3633 -2.357 -3.7397 -3.5867 -5.6203 1.4333 4.9476 0.2722 1.9056 1.7505 1.4036 3.0612 5.8288 4.2846 -1.9184 -1.8219 -4.0875 2.904 -6.2621 -5.5611 -6.0601 -2.7878 2.4791 -0.5626 0.2877 -0.3776 -0.6179 -2.0112 0.4711 -0.4166 1.7615 -2.7108 0.6949 1.2622 0.8739 1.9629 0.3401 0.5267 -0.2432 0.0057 -0.9381 -2.0333 -1.2469 -0.6695 2.6556 -3.7283 -2.1667 -2.8034 1.0306 2.9672 0.456 0.8236 -0.1365 -3.682 -0.2004 -1.8412 -1.1988 1.0043 -0.0783 -1.9447 0.093 0.3874 0.0752 0.2332 0.0106 -0.0076 -0.1368 -1.1088 0.1615 0.0452 -0.155 -0.2196 -0.9669 1.4481 -0.8971 1.5215 0.5345 0.8236 0.0258 0.1749 -0.1951 -0.9512 -1.7275 -1.6698 -0.2228 -0.3352 -1.9493 2.3429 2.4725 1.0952 1.0263 1.15 -0.4318 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03AA90B900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18335421317985788084 10366900 7 18334587849448565768 10616163 171 18272370927086306991 11595378 159 16916796141024992329 12107183 9 17623869924102004505 12236239 1 17917717924293116881 12553582 1 18272644653841288397 12596602 18 17346320448588972235 12788726 201 17417543440608669483 13140716 1 18266740380117741088 13167823 11 18202569470915669841 13533116 47 18343867719176291851 13544653 18 18261397728021104133 13836976 161 18335989761328689572 13862211 1 18336827473710610962 14251757 17 17749107777365825347 14386348 63 17821734948528628819 14844126 61 16244057447837422426 14848160 33 18334572395755398842 15375358 24 17894347795537747816 15375462 189 18131350808259976280 15537594 2 18201720677967108775 15635459 17 18186526496580795210 15961568 22 15647623396757702684 17134984 74 18195505203624479183 17138139 8 17555706027008457111 17492 89 18268431230773797375 18186145 218 17167861920319916993 200 152 18412261744222293561 20279233 1 17530688718449839521 20645477 70 18334858311812416722 21033650 10 15069183342628979988 21054139 6 18200303454908155662 21197605 99 18122074366386313667 21267235 1 18412272726885815814 21623969 137 18335710480864314035 221490 88 18263646161018097230 2255824 54 18270965764395740952 235170 7 17458337533443378407 23557571 272 16660641851902830717 23559900 14 16950557758179366896 23596394 208 18040429967182273642 2871803 45 18335421253455458796 312423 11 18268721523644855656 33824 294 18408605877076777154 351380 3 17989488550064723935 46194498 28 17386569201495401085 5104073 3 18339357453411726648 5283173 99 17749941164341387045 59682541 52 18194654083077034333 602551 16 15697710510382968148 6287921 2 17345479176012576231 9709674 26 18334863762131242170 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.02 10.89 2.4 1.2 6.66 1.12 -0.09 1.79 0.1 -3.23 -0.1 1.42 0.31 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 816.735 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 43 39 40 52 16 6 38 36 29 47 32 11 54 41 17 33 18 4 31 46 53 3 21 25 12 23 22 45 50 30 14 34 10 48 9 49 20 28 19 13 24 51 42 5 26 44 7 55 35 27 15 37 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 -0.15 12 0.01 13 0.62 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.62 19 -0.04 2 -0.57 20 0.3 22 0.15 23 0.37 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.4 4 -0.55 5 -0.47 6 -0.14 7 0.42 8 0.12 9 -0.15 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 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 6 5 12 16 17 18 19 rings 6 6 8 9 10 14 15 rings 20 1 0 1 0 0 0 0 1 2