49786230 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 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 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 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 24 25 10 11 14 20 12 9 12 37 23 25 7 8 9 26 10 27 28 11 29 30 31 32 33 34 35 36 13 14 17 15 16 18 20 21 19 38 19 39 40 41 22 23 24 42 43 25 44 45 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 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 35 36 37 38 39 40 41 42 43 44 45 -5.6103 0.1141 -2.5398 -2.2726 5.4612 -4.256 -5.7596 -3.5458 -3.663 -6.3163 -4.2264 -1.8133 -0.3394 0.5068 1.8908 2.3561 0.273 2.4853 1.6598 1.2409 3.6847 4.4808 4.2169 5.7666 6.2056 -4.1156 -6.294 -5.9283 -3.5811 -2.492 -4.1957 -3.7482 -7.3691 -6.2623 -4.1228 -3.7645 -1.6054 -0.3277 3.5613 2.1073 1.0813 4.1153 3.6518 6.4047 7.2004 -2.7486 -0.336 2.7494 0.89 -2.063 -0.2824 -0.4805 -1.6408 0.6545 -1.5138 -2.6089 1.9353 2.0602 0.9548 1.0234 -0.312 3.3004 2.2807 3.4114 -1.095 -0.8462 -0.6892 -1.535 -1.2183 -1.8905 0.1666 0.4689 -0.8315 -2.0621 -1.5399 1.6122 0.2255 -1.709 -1.1573 -2.2783 -3.5981 0.2719 4.2056 2.3863 4.3896 -2.1548 -0.1605 -1.6903 -1.1086 -2.322 0.5131 -0.2439 0.4409 -0.9214 -1.1074 -0.1211 -0.3439 -0.1282 -1.1697 0.6282 0.832 -0.1232 0.0142 -0.0521 0.071 -0.0554 0.2179 0.2754 0.3464 -0.2442 -0.0082 1.1209 -1.0863 1.1371 0.0079 0.8724 -0.2277 -1.37 -1.141 0.1519 -1.1689 -2.1743 0.4006 1.6636 1.8723 0.7523 -1.373 0.2759 0.3762 0.5029 -0.3864 1.9977 -2.0011 2.0065 -0.0298 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7AD7600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.5047 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410012143585539625 10076449 9 17560809802025195094 10411042 1 18411702075713401164 11135609 12 18410285943186011304 11135926 11 18051962907945178716 11963148 33 18047464818787131522 12107183 9 18270413698490529777 12166972 35 17822014198812429300 12293681 25 17606131816359227129 12422481 6 17346600759365840870 12760667 363 18412541012287083359 13009979 54 18059582360163902424 13402501 40 18410013234612409663 13540713 4 18337089242623532973 13673619 4 18113902671914770789 13740256 8 18409448076702250732 14347424 109 18271815678837110881 14420673 8 18335144198528019323 14866123 147 18267871593173610889 15042514 8 18268147561558733278 15475509 84 17846228760745734105 15927050 60 17765153161330509348 17138139 8 17676201386084564042 17492 89 18122345954833436435 17686467 74 18339351986930759992 193927 3 18342176652469318236 19611394 137 18409724102415243218 20028762 73 18272929457692850495 20567600 70 18335978740147163418 21033648 29 17345451735460805402 21267235 1 18413109433791449902 221490 88 18410291440754653925 2260408 40 16988299598287743382 23559900 14 18335975463293247309 249999 5 18197494245717965304 2838139 119 9079117726388327907 3004659 81 18113056047265317199 329604 57 18335708238811887550 335352 9 18410853218968032837 3421961 26 18340486780507246457 437815 12 18412261744860304799 5104073 3 18272087201536223137 5486654 36 18410301276783727953 59755656 215 18335417924682471663 636775 8 18340213978135623926 6371380 46 18335413527400416381 7495541 125 18335139821038018166 7970288 3 18337952290347016546 8863177 126 18188214333277585891 9709674 26 18116995705519024915 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.92 14.76 3.76 0.96 4.1 2.37 0.04 -15.73 -1.34 0.39 -0.57 -0.39 -0.29 1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1067.242 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.2 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 56 94 43 18 81 17 98 6 74 89 72 55 67 21 27 45 96 77 16 14 93 95 65 66 42 83 58 60 73 13 10 15 37 80 82 44 26 47 90 85 11 63 71 53 51 23 92 79 86 24 40 7 41 61 12 3 36 32 4 75 30 8 46 31 9 49 69 76 62 78 84 19 33 29 50 35 59 5 88 97 48 91 39 38 20 25 54 70 2 22 57 68 64 28 52 87 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.56 10 0.28 11 0.28 12 0.54 13 0.09 14 0.14 16 -0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.01 21 0.05 22 -0.15 23 0.16 24 -0.15 25 0.16 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 2 14 15 16 20 rings 6 1 6 7 8 10 11 rings 6 13 14 15 17 18 19 rings 6 5 21 22 23 24 25 rings 25 0 0 0 0 0 0 0 1 2