54705674 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 13 41 11 11 12 16 5 6 10 25 7 26 27 8 28 29 9 30 31 9 32 33 34 35 11 13 14 15 14 18 17 19 17 20 22 21 36 21 37 23 38 39 24 40 24 42 43 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 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 1.7324 1.0127 -0.7647 2.9646 3.3865 3.385 4.8809 4.8795 5.2943 1.4875 0.6105 -1.2459 0.9736 -0.478 -2.6291 -1.8331 -3.0079 -1.1834 -3.3196 -1.8783 -2.5815 -4.2563 -3.1278 -4.3017 3.5521 2.8508 3.1539 3.1508 2.8497 5.4516 5.1342 5.1319 5.4499 4.8326 6.3796 -0.6495 -4.4051 -0.9761 -3.107 -5.1821 2.6696 -3.18 -5.2629 -2.9835 1.7981 0.3883 -0.3239 0.4394 0.4406 0.7554 0.7561 1.5072 -0.5813 0.6461 -0.9011 -1.8327 -2.0671 -0.8706 1.2737 0.5057 -3.2756 -2.0974 2.6787 -3.2888 1.1652 3.3057 2.5616 -1.2449 1.3859 -0.1601 -0.1574 1.3876 -0.1788 1.3509 1.3521 -0.1781 2.5023 1.6583 -4.2228 -2.1299 3.2805 -4.2406 0.5962 -2.7913 4.3914 3.0681 0.0005 -0.0011 -0.0002 -0.0001 -1.2639 1.2634 -1.2603 1.2616 0.0007 -0.0005 -0.0007 0 -0.0002 0.0001 0.0001 -0.0002 0 0.0001 0.0001 -0.0002 0.0002 0.0001 0.0001 0.0003 0.0062 -1.3831 -2.1534 2.1535 1.3808 -1.3321 -2.1448 2.146 1.3346 0.0002 0.0013 0.0001 0.0001 -0.0003 0.0002 0.0002 -0.1328 0.0002 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BE0A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.9708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18270098211693942272 10411042 1 17762056940270599811 10493431 412 18411422770017084425 10498660 4 18411702088645834340 10615611 76 17531826756388136700 10616163 171 18409451422576953614 10670039 82 18335427889448944068 10967382 1 17257933694177390087 1100329 8 18338520862839681801 11135609 187 18264476309915482701 11370993 70 18339354146160196977 12107183 9 18118670034174281850 12173636 292 18338794520611456021 12236239 1 17822005463329074440 12390115 104 18271822180768912681 12403259 415 18059858419824512912 12403814 3 17458338645966411053 12553582 1 18193560193013328275 12788726 201 18117282668942077434 13140716 1 18048598419511995411 138480 1 17113819588190758147 13965767 371 17969214530558858796 14178342 30 18336536183831302250 14508225 48 17982439705821296615 14739800 52 18048869999749739008 14767858 380 18339905066738320117 14790565 3 18124323713894875033 15042514 8 18336832012900134355 15196674 1 18410573963734955238 15961568 22 17763175144160414192 16087824 20 18411698808567479319 16752209 62 18337955717925649246 16945 1 18410574019775310375 16988056 13 16027586693429514332 19591789 44 18122347865803070095 20510252 161 18343023327978014322 20739085 24 17760110435522449281 21033650 10 18190767356590729260 21065201 7 18342178899459874394 21236236 1 18340486763495889870 22122407 14 15647052698313845214 22149856 69 18048903822801857329 22182313 1 18270420329076359863 23227448 37 18412263968883640212 2334 1 17762055836663698279 23366157 5 18042687200494293482 23557571 272 18271820063265243548 23559900 14 18271534122197700364 2748010 2 18193848045963479143 283562 15 18337952419127275371 3091708 16 9198875459486809291 335352 9 18194401096238966006 350125 39 18338520841364507617 394222 165 17971192521611439299 469060 322 18192452946249316059 5048184 11 18337395941589095268 5104073 3 18192436260496660353 5265222 85 18269843189710983358 633830 44 17841430332924506437 7064713 232 18335415751618553796 7097593 13 17898547814556673482 7808743 9 18409449206796055984 84936 182 17840298926526634081 9709674 26 18343585139928814342 9862522 239 17822842079128227677 9981440 41 18335419049879170043 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.19 9.42 3.9 0.88 9 1.3 0 -5.78 0 -4.74 0 1.14 -0.16 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.355 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.53 10 -0.12 11 0.56 12 -0.15 13 0.05 14 0.03 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 0.29 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.45 42 0.15 43 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 5 3 12 15 16 17 rings 6 12 14 15 18 19 21 rings 6 16 17 20 22 23 24 rings 6 3 10 11 12 13 14 rings 6 4 5 6 7 8 9 rings 24 0 0 0 0 0 0 0 1 3