2408467 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 8 7 7 7 7 7 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 2 2 2 3 3 3 4 5 5 5 6 6 7 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 21 21 21 22 22 22 20 4 7 8 7 11 24 10 8 12 25 8 20 9 10 23 15 13 14 19 21 17 26 18 27 28 29 30 17 18 22 31 32 20 33 34 35 36 37 38 39 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 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 1.8885 1.2132 -0.869 1.7648 3.3888 1.5125 -0.1425 2.0393 -0.4944 0.7197 -2.2555 4.2533 -2.9465 -2.8915 0.9233 -4.9542 -4.3033 -4.2482 3.7836 2.3177 5.7051 -6.4048 -1.4837 -0.3975 3.7823 -2.4478 -2.3585 -0.0221 1.3582 1.5982 -4.842 -4.7431 4.4185 6.3088 5.8495 6.092 -6.8899 -6.9281 -6.5323 3.4926 -1.0628 0.0356 -2.2879 -0.1784 1.2213 -1.0941 0.0299 -2.4217 -3.1101 0.2722 0.8877 1.146 -0.3761 -4.5672 0.7313 1.3767 -0.1452 2.1403 2.3447 0.5871 0.9779 -2.8368 0.887 -1.1104 1.6528 -1.0501 -5.1073 -4.856 -4.8984 2.063 -0.65 3.0156 1.4987 0.0268 -0.0138 0.093 1.2119 1.8156 0.1279 0.1168 0.4305 0.0114 -0.1639 0.1278 0.3037 0.0275 0.3204 0.1364 0.1974 -0.259 1.0241 -0.8513 0.0734 -0.2545 0.797 -1.0786 -0.1652 0.0421 -0.4661 -0.4978 0.4518 0.7285 -0.2395 1.8457 -1.5158 0.1893 -0.8891 0.8695 1.445 -1.9041 -0.2327 -0.5282 -1.3958 0.3636 -0.9235 0.4355 -1.1907 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0024C01300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.9 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.717 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17689433780580974330 10693767 8 18059013852807695574 11725454 13 17531232968548170579 12107183 9 17478053757605781281 12236239 1 18060700559700226285 12596602 18 13479133497093335997 12730499 353 18335427854973342635 12769317 202 18337095788105719029 12788726 201 17346319233793872113 13009979 54 17342095901640548331 13583140 156 17386002931067938848 13631057 29 18270394031851481983 138480 1 17978229357274740066 14790565 3 18409741655372412676 15099037 51 18409732885243567620 16728300 4 17244672630658851754 1813 80 17625261901264901567 204376 136 18335142015866682371 20612939 158 18339080372033526247 21033650 10 17344102682371265480 21054139 6 18271514390722751895 21307412 95 18057352577349284350 21521239 73 18060701667390521030 21524375 3 18260546770535359754 2255824 54 18268427936850450883 23558518 356 17684365440609600082 23598291 2 17843409488066112963 23845131 108 18260827124895397739 266924 1 17988366945162094401 3060560 45 18410855451849502766 335352 9 18410295818328226436 350125 39 18192443084524401307 474 4 18410855460492210785 484989 97 18194686105868317971 59755656 215 18336548226756180525 6025842 7 18338511937839566647 6138700 20 18340774728754046326 633830 44 18343582957953416477 7164475 11 17689717888909746310 8272917 22 18339361860142850863 9981440 41 18337664342954428595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 421.98 11.18 3.93 0.82 7.59 4.13 -0.02 -8.15 -2.37 -3.55 0.38 0.66 -0.08 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 915.86 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 29 12 16 21 22 3 28 19 14 27 13 4 24 9 11 10 17 25 26 8 15 23 5 2 7 20 18 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.11 11 0.1 12 -0.04 13 -0.15 14 -0.15 15 0.18 16 -0.14 17 -0.15 18 -0.15 19 -0.14 2 0.56 20 0.77 21 0.14 22 0.14 23 0.15 24 0.4 25 0.4 26 0.15 27 0.15 3 -0.58 31 0.15 32 0.15 33 0.15 4 -0.71 5 -0.55 6 -0.66 7 -0.07 8 0.51 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 5 2 4 7 9 10 rings 6 11 13 14 16 17 18 rings 6 5 6 8 12 19 20 rings 22 0 0 0 0 0 0 0 1 9