68832 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 17 17 7 7 7 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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 11 12 12 13 13 14 14 15 16 16 17 18 18 20 20 21 21 22 17 19 8 11 15 10 12 9 19 7 11 15 9 14 10 13 12 23 24 17 18 16 25 26 19 27 20 21 28 22 29 22 30 31 1 1 1 1 1 2 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 -0.9542 -1.3175 2.4545 0.1309 -0.6157 3.4458 4.1622 1.5421 0.241 -0.4162 2.4443 1.4979 -1.8368 1.9411 3.5773 1.0699 -2.1654 -2.8316 -0.1811 -3.5063 -4.1724 -4.5098 1.7325 1.6099 2.9356 3.9055 1.3816 -2.5814 -3.7861 -4.9537 -5.5538 1.7454 -4.2784 0.1912 1.5537 -1.8004 2.0968 1.4839 -0.8819 -0.7509 0.5555 1.3049 1.4684 0.7378 -2.1388 0.337 -3.2195 1.2666 0.3592 -3.0029 1.4191 0.5118 1.0416 2.396 0.6599 -2.3163 -0.3796 -4.1997 -0.0531 1.8302 0.2182 1.1603 2.1179 -0.1777 0.1664 -1.2869 -0.4558 -0.3206 0.6785 0.1347 -0.3583 -0.6815 -0.6413 -1.7649 -0.259 0.6024 0.9389 0.5204 0.9837 -1.154 -0.0231 1.3367 -0.8009 0.4444 -2.2993 -2.4976 1.0017 1.6786 0.8655 -2.1279 2.3034 -1.4957 0.7191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010CE000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.5801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 43.169 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18412547625972314312 10090160 65 18410003317774821139 104564 63 17903926895600536982 10493431 412 18337105773830712092 1100329 8 18196087961328447265 11370993 70 18408881828514736985 11578080 2 16336446566434025156 11640471 11 18059019376050812713 12035758 1 18337664201800996618 12156800 1 17833232657669309523 12390115 104 18121790679933637092 12553582 1 17544760032356036991 12592029 89 18259705597043053369 12788726 201 17688604074677020886 13140716 1 18334570265915824354 13583140 156 16443887436495616671 14787075 74 18058440079641402933 15309172 13 18334858315944048741 16752209 62 18047479112411529222 16945 1 18261393304157076276 17138139 8 17840553176301923767 1813 80 17623861119187542918 19591789 44 18048874096720939982 19765921 60 18202566159564625433 20157964 124 18193552269479298885 204376 136 18335984250310843404 20510252 161 17907296903345555778 20600515 1 15236125981441769237 20642791 105 18047454897196133427 20645477 70 18115858599900050015 20715895 44 17191508902726001569 20739085 24 18117849802066888428 21524375 3 18272929423284716436 221357 26 10519703355028188451 2255824 54 18195533592693303023 23184049 59 18186796968041301180 23419403 2 16769292502867756403 23557571 272 17985837162043024862 23559900 14 17978504239929968465 25147074 1 17752199754883196564 283562 15 17832139803251364794 392239 28 18130223882288298283 427121 178 18272380766824213832 4340502 62 18411149030645427289 474 4 18411139104237690257 57527358 35 12164308579210981745 58807428 26 18334562556454621042 59755656 520 18413109480814518324 633830 44 18130514045762691973 6438718 38 17841727492910973823 7097593 13 17407687207797403875 81228 2 17759821616072047398 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.58 6.54 3.82 1.43 2.53 5.67 0.18 -4.49 0.96 -1.08 0.26 0.39 -0.91 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 948.111 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 5 6 8 7 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.28 11 0.01 12 0.43 13 0.09 14 -0.15 15 0.04 16 -0.15 17 0.18 18 -0.15 19 0.49 2 -0.18 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.33 30 0.15 31 0.15 4 -0.7 5 -0.62 6 -0.34 7 -0.34 8 -0.02 9 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 3 3 6 11 cation 3 3 7 15 cation 5 3 6 7 11 15 rings 6 13 17 18 20 21 22 rings 6 5 8 9 14 16 19 rings 7 3 4 8 9 10 11 12 rings 22 0 0 0 0 0 0 0 1 1