6089 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 7 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 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 5 11 12 7 8 20 4 5 15 16 6 8 17 18 7 9 10 19 13 21 14 22 23 24 25 26 27 28 14 29 30 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 -3.7053 1.7712 -1.4353 -0.046 -2.3469 1.0205 2.1491 0.4465 1.1345 3.3909 -4.5342 -3.6953 2.3704 3.4799 -1.8531 -1.3878 -2.3709 -1.9091 -0.0251 2.3839 0.2795 4.2552 -4.5623 -4.1677 -5.5699 -4.717 -3.1053 -3.3332 2.464 4.4302 0.0706 -2.0043 -0.5173 -0.8503 -0.2847 0.0694 -0.6804 -2.1169 1.472 -0.0953 0.3292 1.2393 2.0711 1.2975 -1.3231 0.3679 -1.2039 0.4957 -3.0885 -2.7801 2.0903 -0.6967 -0.5515 1.1803 0.5326 1.607 2.0685 0.9901 3.1526 1.7837 -0.0401 -0.1341 0.7821 0.407 -0.4367 0.2029 -0.1355 0.1925 0.2738 -0.4075 -1.2184 0.8408 0.0041 -0.3311 1.4003 1.4256 -1.0366 -1.0747 0.2421 -0.344 0.532 -0.6686 -1.8699 -1.8039 -0.9242 0.9977 0.4335 1.843 0.0568 -0.5367 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017C900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.9637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18334013912826077385 10980938 120 18410855434363632777 11031198 65 18335990817236600847 11471102 20 18409728448014739180 11543360 7 16271928267492560360 11796584 16 14620248390011661988 12654215 9 18407761439161587804 12730499 353 18260832588267358155 13380535 76 18408886269299995938 13705890 14 15267349534752928828 13922767 16 18409727378815821856 14251717 144 18412259519407829935 14415576 193 18409452491923401829 14897335 6 18411696625199429546 14911166 2 18339935874227354470 15279308 100 18265342892111642452 15442244 35 18053388690878512769 15775835 57 18412828014221994341 16945 1 18340784705683259594 18186145 218 18411143536554034997 20606313 2 18409728452330766436 20645476 183 17846493747173780759 20645477 70 18339358565950797415 21499 59 18410009978841920407 21524375 3 18335416923711855474 21639500 275 18410846672846717821 22289505 5 18263631880183552653 231179 274 17821720637391799141 23402539 116 18272928354138650596 23402655 69 18342173354293235005 23557571 272 17313110752666389021 23559900 14 18127706014379731012 23598291 2 17987518096405123623 25 1 18408890637265716674 2748010 2 18052272970513620890 3060560 45 18341891883437522590 3082319 5 17988920063982743493 4028521 119 18260258643097432501 4072396 5 18335686231789788042 474 4 18335139829892034429 57096353 35 18131063849153263157 84936 182 18059572533315412264 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.15 7.33 2 0.87 6.99 0.2 -0.06 -2.99 -1.77 -1.37 0.15 0.7 -0.09 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 587.622 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 10 9 8 4 6 2 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.81 10 -0.15 11 0.27 12 0.27 13 -0.15 14 -0.15 19 0.15 2 0.03 20 0.27 21 0.15 22 0.15 29 0.15 3 0.18 30 0.15 4 -0.18 5 0.27 7 -0.15 8 -0.3 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 2 cation 1 2 donor 5 2 4 6 7 8 rings 6 6 7 9 10 13 14 rings 14 0 0 0 0 0 0 0 1 1