18577943 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 46 47 17 16 16 16 8 8 8 8 8 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 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 6 7 10 19 8 9 11 20 19 25 12 18 12 17 15 16 13 14 15 29 30 16 31 32 33 34 35 36 18 37 38 39 40 21 22 23 24 41 26 42 27 43 25 44 45 28 46 28 47 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 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 46 47 6.5431 -3.4084 3.0079 -5.1546 -0.3004 -3.464 -3.1324 3.1751 3.2558 -2.3645 1.4469 -0.8843 -0.5185 -0.3186 0.9846 1.1842 -2.5761 -1.3602 -4.9607 4.0028 -6.0692 4.4363 4.355 -7.0913 -6.725 5.2219 5.1406 5.5741 -1.0493 -0.8276 -0.495 -0.8058 1.5199 1.1708 1.5233 1.7082 -3.4976 -2.5642 -1.1131 -1.4778 -6.146 4.1736 4.0262 -8.0464 -7.3043 5.5521 5.4065 -3.0638 0.59 2.1161 0.3911 -1.6465 0.3559 1.9243 2.7084 2.8806 -0.5254 1.4151 -0.3252 0.4501 0.3712 0.7121 0.6195 -1.9578 -2.5661 0.0766 0.6595 -0.5352 0.166 0.0018 -0.7482 -0.2914 -0.9854 -1.1497 -1.6432 1.4092 -0.1108 -0.2417 1.3383 -0.2348 1.3315 1.1703 -0.3404 -2.3432 -2.1488 -3.5553 -2.6347 -0.8183 0.6606 0.3662 -1.2133 -0.3261 -1.359 -1.6525 -0.0564 -0.8242 0.1774 1.524 0.0186 -2.2588 -0.3152 1.4867 -1.0256 -0.1001 0.0773 -0.0491 1.2217 -1.292 1.3101 -1.1583 -0.3576 0.2984 -0.1481 0.1117 -0.691 -1.1189 1.2902 0.2786 1.5255 -1.1709 1.2382 0.0077 1.2473 2.1125 -2.1844 -1.458 1.4329 2.1931 -2.0416 -1.12 0.0826 -1.4359 -0.0958 1.3857 -1.7327 -2.0495 2.2593 0.0721 2.4372 -2.1367 2.1645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011B7A1700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.7831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18260555489925450438 10366900 7 13551188883887371245 10692045 39 18202006499435041207 11405975 8 18341331196852348306 11475781 23 13398365533743916355 12166972 35 18412548699735646544 12422481 6 17203336559078292237 12616971 3 17704066313472437725 13533116 47 18343581858848041712 13583140 156 17843678013801107976 13673619 4 18040998406462589260 13685833 64 18408885118723358274 13782708 43 18338518642357466075 14251758 9 18187367653299401043 14251764 18 18202846569384100232 14528608 73 12685093683061599516 14955137 171 17821734965914518813 15183329 4 18412265038335401183 15301273 46 17821447968036808149 17349148 13 17846785096048052760 18222031 100 15357694206268566397 20465049 17 17967533441873466602 20511986 3 13110959782517652509 21033648 29 18187908613263412117 21150785 3 15936416645204990742 21315759 40 18130786798319836887 21365058 113 17530975661210367900 21682296 61 18334861571856352099 21781051 124 18041576809582429771 2303208 19 17894911841140365593 23559900 14 18341609369590188360 23569917 315 18410016576751665203 23569943 247 18337667499798322819 3004659 81 18201445796065721604 3009799 131 11240004443228272251 3383291 50 18335979792293695986 34797466 226 15140684687157854135 350125 39 18335139761472828885 4072396 5 16702024179532372764 4073 2 18194120944080092178 46194498 28 17530686503074773470 465052 167 18410295792099564606 5104073 3 18270679904067212259 5283173 99 11887413369220505899 54039377 194 17750512885314553986 59755656 215 18113616772853167995 59755656 520 18342739642069494879 8509985 295 17703791444271466168 9996256 80 18271805765836293959 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.34 17.34 2.54 1.53 7.92 0.1 -0.01 7.45 2.28 -4.02 0.1 0.41 -0.35 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1130.009 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 60 14 68 67 90 77 42 83 99 13 33 15 52 54 70 95 56 87 93 39 89 51 50 74 24 57 20 85 58 97 61 4 91 19 72 63 92 10 66 45 65 82 36 94 86 7 41 21 64 98 79 6 81 44 11 75 96 43 59 84 73 25 80 62 2 40 48 23 46 55 17 22 8 12 37 78 27 5 53 35 88 18 34 9 28 71 26 76 69 16 38 31 29 30 49 32 47 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 -0.85 11 -0.85 12 0.64 15 0.36 16 0.36 17 0.36 18 0.28 19 -0.02 2 1.5 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 -0.15 27 -0.15 28 0.18 3 1.45 4 -0.08 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.56 6 -0.65 7 -0.65 8 -0.65 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 4 19 21 24 25 rings 5 5 10 12 17 18 rings 6 11 12 13 14 15 16 rings 6 20 22 23 26 27 28 rings 28 0 0 0 0 0 0 0 1 1