610518 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 8 8 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 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 11 20 8 11 22 7 10 9 20 28 7 9 12 11 10 14 13 15 16 23 17 24 18 25 19 26 17 27 29 19 30 31 21 32 33 34 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 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 -0.028 -3.9299 2.0251 0.9696 -1.867 -1.2275 0.1945 2.8484 -2.2008 2.3117 0.7091 -1.5826 -3.5323 4.1843 3.138 -2.914 -3.8889 4.9976 4.4755 -2.718 -1.9649 2.4226 -0.8318 -4.3471 4.5987 2.7442 -3.1917 -0.8831 -4.9253 6.038 5.1094 -1.2261 -2.6609 -1.4588 -1.0434 2.439 -0.329 -0.4437 1.3141 -1.0234 -0.7049 -0.0321 -0.0259 -0.1065 -0.7028 -2.3537 -0.3594 0.3181 0.1768 -2.687 -1.69 0.5984 0.5273 2.4252 3.7028 -0.2946 -3.1394 0.3487 0.3728 0.1283 -3.7231 1.503 -1.9512 0.8712 0.7459 3.8724 4.5459 3.6351 -2.462 0.1446 -1.7032 0.8911 -0.0421 0.1454 -0.1172 -0.6144 0.1745 0.6707 -1.5478 0.364 0.4231 -0.8207 1.7629 0.6127 0.6423 0.2757 1.5666 -0.046 -0.3203 -2.6373 0.3427 0.4628 -1.8236 2.7752 0.7831 -0.2173 0.8358 0.125 2.4211 0.4679 -0.343 -1.2875 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000950D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.1146 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17475840500396170989 10319926 262 18339632370553455922 10646746 165 18412263909207284784 11595378 159 18041000626401674416 11640471 11 17604442794594801285 11725454 13 17916849240970874622 12107183 9 17827907435272035618 12173636 292 18336821992430007919 12236239 1 17386005121712665083 12403259 415 17846785113539021856 12403814 3 17916864754413937871 12507560 40 18343301453466030062 12596599 1 16660369168724337642 12596602 18 17386010623570805832 12788726 201 18042702752237919923 12892183 10 18335973242852931050 12930653 34 18410007719684335266 13009979 54 17676777577242699578 13583140 156 18201705263682937314 13965767 371 17390229217748201605 14178342 30 18259985946575114018 14289901 80 18334581265226732202 14739800 52 18118401985339762304 15961568 22 18049438438106966016 173720 79 17749670689181641481 17876694 64 17749682864976121821 18186145 218 16343702145081684246 18219364 16 17131829897743356666 18915476 22 17131281146899231319 200 152 16153978161896966235 20510252 161 18412269411044515001 20600515 1 18125740104098885747 20645477 70 16702030747012232822 21033648 29 17703781531740012016 21065201 7 18411426107190894578 21304303 282 17973974338218237957 21427221 339 17677889020526832040 21591340 35 16974488370681001528 21650355 55 18264207096542536955 22182313 1 17775014470539995172 2297311 6 18337966691298078178 2306618 200 17676474065136738663 23402539 116 18341045320004119015 23493267 7 18341895156365794482 23557571 272 18342472434098110421 23559900 14 18340498755255954206 238 59 16557892412909413908 350125 39 17903934262023071323 469060 322 17845072147247526719 6913067 236 17917419994927729231 7097593 13 17896305923042194050 77492 1 17385731325989637087 7808743 9 18335992964979322276 81228 2 18267611086016008763 84936 182 17404299603777322321 90316 7 18337112366789744779 9925002 15 17197125667116575445 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 8.72 2.86 1.5 6.34 2.54 -0.54 1.25 2.6 -5.25 0.1 1.44 -0.36 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 889.953 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 12 13 3 8 11 7 5 10 4 2 9 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.57 10 0.18 11 0.63 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.57 21 0.06 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.55 30 0.15 31 0.15 4 -0.63 5 -0.55 6 0.09 7 0.36 8 0.12 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 3 4 7 8 10 11 rings 6 6 9 12 13 16 17 rings 6 8 10 14 15 18 19 rings 21 0 0 0 0 0 0 0 1 8