24107 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 22 21 13 5 6 11 12 13 20 7 9 23 8 24 25 10 14 10 26 27 12 15 16 13 28 29 17 18 30 21 31 19 32 22 33 19 34 35 36 37 38 22 39 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 5 3 7 9 23 3 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 -0.4501 -2.4562 0.1058 -2.6256 0.2618 0.9003 1.7228 2.3919 -0.6865 2.7253 -1.2875 -2.0686 -2.1534 2.0782 -0.2121 4.0578 -2.8987 3.4055 4.3943 -3.7462 -1.0613 -2.3974 -0.0342 0.6153 0.7232 2.9475 2.7212 -1.3508 -1.7049 1.3181 0.8334 4.8423 -3.9586 3.6674 5.429 -3.5746 -3.8675 -4.6666 -3.0695 4.3753 -3.2231 -1.7467 -0.8957 -0.661 -1.4867 -0.2913 -1.4876 0.5214 -0.6542 -2.0112 0.3815 -2.1129 0.4241 1.7623 -0.2985 1.5141 0.781 0.4215 -0.9196 2.8634 2.7441 -1.0997 -0.5315 -2.267 -1.1202 -2.5161 -2.9746 -1.2629 0.7104 1.8824 -0.5875 1.4528 1.3373 0.6947 -0.206 -1.9142 -0.6745 3.5963 -1.1246 0.5561 -0.7676 0.6337 0.2283 -1.9755 0.4797 -1.6432 -0.0125 -0.4361 -1.1318 0.2781 0.1124 1.6365 -0.4758 -0.1851 0.212 1.8717 0.9604 1.5705 -0.5741 -0.2132 1.1938 -2.4359 -2.7265 -2.5143 -1.4472 -1.6533 -1.8176 2.3595 -0.7498 -0.8802 0.4441 2.7669 1.1454 2.3823 2.0095 1.0318 -0.275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005E2B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 81.6089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.49 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17330306890380093044 10369192 42 16626017338188318920 10906281 52 18410299107962458293 11640471 11 16589735360508151324 12173636 292 18046904870825848845 12403814 3 18200020876003380890 12553582 1 18264221372860639943 12633257 1 17988927747342146194 12716301 132 18265333902249310923 12730499 353 17618785756787786701 13083527 12 17905321080903027907 13140716 1 18195814200576853875 13294875 104 17040621800267415222 133893 2 17538569112018476717 13583140 156 18124561307617107746 14022347 108 18117021981680964803 14787075 74 17317052660412561928 14955137 171 17187001437147061592 16945 1 18408599257994181683 17357779 13 17985804129391457823 1813 80 18264490770088523619 18219364 16 17703503337907143298 19049666 15 17985272876212297378 200 152 15068334640133187842 20600515 1 18337682996197614129 21421861 104 17400666186315774747 21524375 3 17909534078420967405 22182313 1 18340779126562790735 23419403 2 17272885063154358279 23493267 7 18338793408383757434 23526113 38 17410501982865023686 23557571 272 18339935848067173444 23559900 14 18193003608111411982 238 59 17483649244592526204 25 1 17630036058293490352 2748010 2 18268722614703647095 3187 122 18337942514805570441 350125 39 17759806940115977945 3524813 1 18131356280148492634 6287921 2 17769373056714158296 633830 44 15984830363096098856 6442390 28 18051141285207170673 77492 1 16733560337706801266 81228 2 18411140238351532531 84936 182 16969139237926503533 90316 7 18335977648866728457 9862522 239 17986927753266294082 9925002 15 16835422685691763156 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 438.79 6.19 3.8 1.59 4.05 2.85 0.01 -0.3 2.6 -3.68 -1.49 0.82 -0.27 1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 956.979 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 236.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.14 11 0.33 12 0.12 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 0.18 22 -0.15 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.48 5 0.56 6 0.27 7 -0.14 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 cation 6 3 5 6 7 8 10 rings 6 7 10 14 16 18 19 rings 6 9 12 15 17 21 22 rings 7 3 4 5 9 11 12 13 rings 22 1 0 1 0 0 0 0 1 1