5281665 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 11 11 12 13 14 15 16 17 17 18 18 19 19 20 20 8 9 12 28 13 29 15 30 10 21 31 8 10 12 13 11 14 14 17 18 16 15 22 16 23 19 24 20 25 21 26 21 27 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 2 1 1 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 -0.0094 -3.9916 -1.584 -4.3398 -1.5665 6.3133 -1.9683 -1.3698 0.8032 -1.1095 2.2481 -3.3597 -2.1617 0.3472 -3.5519 -4.1495 3.1489 2.7203 4.5138 4.0851 4.9818 0.9841 -5.233 2.8222 2.045 5.2018 4.4443 -3.3453 -2.29 -5.2734 6.785 -0.6367 2.1238 -2.8395 -2.5998 3.1235 -0.6766 0.7979 -0.4593 0.4847 1.9902 0.1806 0.9187 -1.606 1.746 -1.4896 -0.23 1.086 -1.0144 0.7984 -1.3022 -0.3956 2.6202 -0.137 2.0163 -1.7352 1.5104 -2.2332 2.845 -3.5079 -2.3274 0.0586 0.0306 -0.0994 0.1534 0.1514 -0.1574 0.0308 -0.0379 0.026 -0.0391 -0.1028 -0.0216 -0.0386 0.0901 -0.0975 0.0894 0.0251 0.5443 -0.5697 0.5617 -0.5522 0.0134 -0.1644 0.0246 1.0012 -1.0243 1.0098 -0.9822 -0.1425 0.1918 0.1406 0.4588 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050978100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.3578 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.705 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18268410396852224786 10411042 1 18193840564584324971 10493431 412 18197507221167483977 105312 117 17678162803475793349 10616163 171 18411138021953618726 11315181 36 18186519917191875356 12107183 9 17613992994286204490 12236239 1 17530686481457563284 12507560 40 18272646891994087792 13140716 1 18339368560355448065 13288520 33 18411139142718095159 13402501 40 18343303660794448630 13544592 145 18127703633991428870 14790565 3 17835808491232988513 15042514 8 18408890654925503937 15196674 1 18411136961233554256 15352361 1 18338797926299202623 15375358 24 18272088279720265190 17804303 29 18412828001274068000 1813 80 17603301587614309868 18927931 339 18411142432689710239 19141452 34 18201161044002817655 200 152 17346591954841190836 20510252 161 18271243811698366905 21033648 29 17560786737048255674 21065198 57 18413669102273955352 21267235 1 18336835272352991995 22122407 14 15985110746723953203 221490 88 18412546544004701848 2297311 6 18340779195124018468 23366157 5 17824824687825148796 23402539 116 18410849953990644662 23557571 272 18341900705479293470 23559900 14 18341891845225557764 23845131 108 17619929261950205777 26918003 58 18201998803127602768 3004659 81 18113614629468879694 335352 9 18410011057643447101 4214541 1 18411419492693085488 5104073 3 18342453742817144368 559249 180 18261949653115327538 59755656 215 18408601431796649623 67856867 119 18188495787111867028 77779 3 18411982464295299640 8809292 202 18410013243038086386 9709674 26 18271811164172387366 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 10.68 2.66 0.66 10.26 0.16 0 -3.15 0.4 -2.99 -0.04 0.23 0 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 891.144 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.16 10 0.47 11 0.03 12 0.08 13 0.08 14 -0.14 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 4 -0.53 5 -0.57 6 -0.53 7 0.09 8 0.08 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 6 1 7 8 9 10 14 rings 6 11 17 18 19 20 21 rings 6 7 8 12 13 15 16 rings 21 0 0 0 0 0 0 0 1 104