752358 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 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 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 4 5 7 5 6 18 33 34 6 9 8 10 15 20 21 11 12 13 22 14 23 16 24 17 25 14 26 27 19 28 18 29 18 30 31 32 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 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 0.8783 0.8828 -5.5112 2.2004 0.1309 2.1768 0.3782 -1.3148 3.379 3.3919 -1.9958 -2.0219 4.5792 4.5878 0.1725 -3.3906 -3.4167 -4.1012 -1.0057 -0.5398 1.1048 3.3786 3.4091 -1.4558 -1.5025 5.5229 5.5366 1.0381 -3.9124 -3.9588 -1.0908 -1.8995 -6.0082 -6.0267 0.5355 -1.5408 -0.5477 0.2013 -0.5367 -1.0991 1.8014 -0.5407 0.9033 -1.7534 -0.9731 -0.1102 0.2369 -1.0679 2.7798 -0.9755 -0.1125 -0.5451 3.3445 1.6206 2.2039 1.9167 -2.7669 -1.3108 0.2284 0.7451 -1.5595 3.0554 -1.3148 0.2253 4.0529 3.1128 -0.8601 -0.2345 0.3786 -0.4144 0.0382 0.2355 -0.0223 -0.261 0.8677 -0.0069 0.4901 -0.5257 1.1288 -1.1277 0.2213 -0.2777 -0.2464 1.144 -1.1125 0.0234 -0.5334 1.437 1.5819 0.8746 -0.9133 2.01 -2.0209 0.4038 -0.477 -0.8437 2.0353 -1.992 -1.3501 0.0351 0.8618 -0.7735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B7AE600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.4668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18340486651531730849 10688039 33 18259987054835010117 11471102 20 18343021112186514786 11578080 2 13553414441261136775 116883 192 18410013195735865620 12236239 1 17132116853214673715 13134695 92 18131348656719049681 13140716 1 18125993017722043082 14170010 4 18342174514287631409 14386348 63 18333733528539295699 14790565 3 17616820267736087596 15848700 24 18413384349941662276 15848702 151 17846787277675193991 16945 1 17988924530527120520 17357779 13 18339631283188446293 1813 80 18201455661167809508 18785283 64 17900267699571036125 200 152 17917990586039231523 20645477 70 18343019956772253846 21041028 32 18411143549930164337 21267235 1 18272661137968293270 21285901 2 18341898445957322102 21641784 216 18188508895019771540 221357 26 18336254692233956797 22182313 1 18268124553372235384 23175994 123 18334861627711818037 23184049 59 18202567301746286222 23402539 116 18342451534782129231 23557571 272 18260832557564011124 23558518 356 18045227033466985624 23559900 14 17968094192903832658 26918003 58 18259984877365510994 2748010 2 18128532661954317220 2871803 45 18410013200426283346 350125 39 18342740694257289696 474 4 17201059638248430200 5104073 3 18198334066780006530 68521 5 18336268942197050756 6992083 37 17846499270295702367 7495541 125 18042131023587668795 77492 1 17132117969768942707 81228 2 18263373490223579960 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 376.07 8.79 2.44 1 1.22 2.79 -0.03 -3.89 0.09 -0.22 0.27 0.59 -0.06 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 827.056 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 5 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 0.05 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.29 16 -0.15 17 -0.15 18 0.1 19 -0.3 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 4 -0.15 5 0.13 6 0.23 7 0.39 8 0.05 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 7 1 19 hydrophobe 1 3 cation 1 3 donor 3 1 2 5 cation 5 1 2 4 5 6 rings 6 4 6 9 10 13 14 rings 6 8 11 12 16 17 18 rings 19 0 0 0 0 0 0 0 1 3