72301 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 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 7 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 17 17 18 18 19 21 22 23 23 23 24 24 24 25 25 25 26 26 26 16 23 19 24 20 25 21 26 6 8 10 7 9 27 13 28 29 11 30 31 12 15 14 32 33 12 34 35 17 14 18 16 19 36 21 20 37 22 38 20 22 39 40 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 7 9 27 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 40 41 42 43 44 45 46 47 48 49 50 51 4.5941 -4.7035 -5.9767 6.0184 0.3548 -0.3256 0.3496 -0.3667 -1.8361 1.7439 -1.7202 -2.4977 1.8574 2.5262 -2.6061 3.927 -3.8864 2.5989 -3.9895 -4.6286 4.6564 3.9928 4.8835 -5.2014 -6.4527 6.6881 -0.1802 0.0202 0.0486 -0.4973 0.1927 2.2373 1.7634 -2.2914 -1.5785 -2.1328 -4.3901 2.0928 4.5545 5.3268 3.9752 5.6048 -4.3755 -5.8829 -5.7527 -6.0708 -6.158 -7.5446 6.4527 6.4101 7.7653 -1.3875 2.0772 -0.2287 0.9178 -1.3991 -0.1941 1.0406 -2.6248 -0.1952 -1.4642 -2.633 -1.3712 0.9995 -0.2081 0.9509 -0.2294 -1.3651 2.1611 0.9445 -0.2107 0.9339 2.1275 -1.6525 2.2468 0.1275 0.6363 -0.1578 1.9524 1.1264 -2.7059 -3.5094 -2.3087 -1.6431 -3.5023 -2.7374 1.8614 -2.2698 3.0985 3.0373 -2.6496 -1.6323 -0.9241 2.2926 1.4316 3.1901 -0.569 1.1515 0.0699 1.3992 -0.3546 0.65 0.3725 0.5027 -0.3788 -0.1221 -0.1322 0.4028 -0.244 0.2207 0.1763 0.3533 -0.4852 -0.2259 -0.1935 0.06 0.4368 0.0944 -0.4243 -0.448 0.2499 -0.1876 -0.1497 -0.4239 1.7424 1.8282 -1.6754 -1.3494 1.4933 0.2685 -1.2972 1.3082 -0.1078 -0.1434 1.436 -0.1379 -1.5684 0.7955 -0.7577 -0.6644 -0.6179 1.8113 2.352 2.1261 2.5451 2.0914 1.869 -2.4285 -1.9262 -1.6673 -2.0982 -1.7221 -1.1628 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011A6D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.4297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17831009131752589730 10595046 47 18339642359745156404 10670039 82 18342740702019165937 10763959 59 17530961380228012597 10906281 52 18335436659730165194 11315181 36 18337957890767728808 12107183 9 18193837037872343402 12236239 1 18342457023686744145 12390115 104 18130803222042675009 12788726 201 18130794429749118512 13583140 156 17677057935501156699 13785724 45 17833550098892573362 14739800 52 17985814051104048264 14767858 380 18272072934598643639 14790565 3 18410295787240140113 14931854 50 18272647940071837157 15064981 194 18192164883014052567 15183329 4 18410573980914603772 15196674 1 18410011048146443154 15420108 30 16903854653153857920 15475509 8 18197798634629211838 1577012 14 18341051835168677193 17349148 13 18131350812728841216 18681886 176 18131069398588619456 20511986 3 18266160890028750822 21033648 29 16081363025833529423 21033650 10 17273444757633721833 21267235 1 18338807826219931935 21421861 104 17822279155909500010 21859007 373 17751891701889547621 23402539 116 18272650190033099173 23559900 14 18129377275430812136 23569917 315 18412260614968655039 25147074 1 18129091227052143027 3004659 81 18409730651913301574 335352 9 18408886252900608422 34797466 226 16773797047488106272 34934 24 18335419119310341394 350125 39 18410854369823751049 3545911 37 18410013272886566645 3633792 109 18262786394897216797 3680242 22 18263079929588498954 4073 2 17750238165539911498 4214541 1 18411139181378166548 474 4 18113901597513635001 5104073 3 18408041827115889138 543358 83 18334858338204673722 59755656 215 18341900684268227542 6328613 192 18263089962959442292 7226269 152 17846787277765066601 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.61 15.41 2.57 1.13 0.62 0.4 -0.17 -5.19 2.2 -0.33 -0.41 -0.43 -0.17 -2.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1098.208 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 3 6 4 1 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.41 11 0.14 12 -0.14 13 -0.14 14 -0.14 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.28 26 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.81 6 0.41 7 0.14 8 0.27 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 13 14 16 18 21 22 rings 6 5 6 7 10 13 14 rings 6 5 6 8 9 11 12 rings 6 9 12 15 17 19 20 rings 26 1 1 0 0 0 0 0 1 1