34192 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 17 16 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 7 10 7 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 11 27 28 12 13 14 29 15 30 16 31 16 32 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 -6.1279 0.7412 2.2799 3.4434 4.7852 3.4058 2.2794 5.3219 3.3582 -0.4366 -1.8623 -2.5283 -2.4955 -3.8508 -3.8181 -4.4957 4.7275 5.4559 2.5689 4.3065 5.4033 4.6636 6.315 4.2374 2.473 3.3384 -0.2489 -0.2734 -2.0356 -1.9771 -4.3663 -4.308 0.6992 0.2744 -1.5557 0.2085 -0.2839 1.4751 -0.4872 -1.1685 2.652 -0.9335 -0.5235 0.2445 -0.9188 0.6242 -0.5393 0.2324 -0.8736 0.5607 1.5201 1.5511 -0.6165 -2.0264 -1.5468 2.666 2.6199 3.5934 -1.9093 -1.0637 0.556 -1.5191 1.2254 -0.852 0.4807 0.1404 -0.9091 0.0623 -0.2541 0.7835 -0.3016 0.8585 -0.1761 -0.5045 -0.2573 -1.2035 0.9137 -0.9744 1.1427 0.1988 -1.1759 -0.4441 1.4849 1.4047 1.8003 1.0313 0.5976 -0.8287 -0.8182 0.382 -0.041 -1.581 -2.1203 1.6562 -1.7189 2.0613 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000859000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.0409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 8502366754612827878 11405975 8 18335419101465886210 12236239 1 16702018656404948703 12616971 3 18060132158810730037 13533116 47 17604139329607049507 13675066 3 17967813872671574022 14251718 22 12031781470238984323 14341114 176 17967816046215254180 15342168 16 18271530900413377381 17834072 33 18060136587407334751 18186145 218 18341896328997425974 18222031 100 15285636642142473935 19433438 15 17775279491022325733 19433438 28 17967247594155597093 20279233 1 18335708225753269359 20645477 56 18186801370736051639 20645477 70 18129665188268353982 212847 35 18131070458939367000 2297311 6 16878229666652815615 23402539 116 14692280734363993957 23503953 91 18131062766768880202 23532345 1 18343305872375331039 23557571 272 17095521747461611183 23559900 14 17530688710055200518 26918003 58 18411420604820629075 2838139 119 18200586996355550565 300161 21 16343697699558625831 351380 180 18410853256825782784 351380 3 13551191086793630489 42 15 17385723578047989698 474 4 17989211442716487783 5104073 3 18339639056989315378 542803 24 17676209078275609526 633830 44 18261666077704157254 9971528 1 17418377974519255382 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 324.14 13.27 1.63 1.08 2.08 0.94 0.01 1.41 -2.63 -2.21 -0.06 0.5 -0.09 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 627.246 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 199.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 6 3 5 27 23 28 24 12 7 11 10 2 9 26 8 25 29 16 20 14 13 19 22 15 21 17 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 0.37 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 2 -0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.66 5 0.3 6 0.3 7 0.77 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 6 11 12 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 1