44301524 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 52 53 54 55 56 57 58 59 60 8 8 8 8 8 7 7 6 6 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 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 23 23 25 26 26 27 28 28 28 29 29 29 30 30 30 13 44 22 28 24 29 25 30 24 8 12 15 14 20 11 14 31 10 12 17 32 11 19 33 34 35 36 37 14 16 18 16 38 39 40 41 21 42 43 20 22 24 25 23 45 46 47 26 27 48 49 27 50 51 52 53 54 55 56 57 58 59 60 1 1 1 1 1 1 1 1 2 1 1 1 2 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 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 6 11 14 31 1 1 9 10 12 17 32 1 1 10 9 19 11 33 2 1 13 1 14 16 18 1 1 19 10 24 25 4 49 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 52 53 54 55 56 57 58 59 60 2.659 5.4696 -3.0272 -5.3323 -3.7303 -0.2204 1.3785 -0.165 -2.7095 -2.6795 -1.3212 -1.5012 2.4372 1.174 0.9017 2.2665 -2.7492 3.446 -3.8104 2.7681 -2.7874 4.8149 3.4543 -3.5265 -5.009 5.5132 4.8389 6.8854 -2.7231 -6.7151 -0.1972 -3.6172 -2.7671 -1.1723 -1.2719 -1.5124 -1.6049 0.8719 0.8146 2.3393 3.0604 -1.9133 -3.6802 2.9794 -3.5274 -3.0605 -1.811 2.937 -5.8098 6.5876 5.4014 7.2401 7.1469 7.387 -2.3374 -1.9543 -3.6279 -6.9051 -7.3206 -7.0118 -1.319 -1.0967 2.7951 -0.6646 1.772 -1.7449 1.2572 -0.684 -1.5378 -0.4005 0.314 -2.4687 -0.8683 -0.0102 -2.6992 -2.0087 -1.0437 0.1744 0.5696 1.3938 -2.2061 0.0839 2.5572 1.7613 0.4044 1.2536 2.4802 -1.0842 3.9853 -0.9656 -1.1254 -2.1331 -0.8702 0.8785 1.042 -3.2992 -2.9389 -3.2173 -3.4645 -1.6365 -2.7534 -0.382 -0.4978 -0.5801 -2.9582 -1.846 -2.6889 3.5044 1.1233 1.2859 3.379 -2.1104 -0.7895 -0.4646 4.7291 3.7789 4.3814 -1.8657 -0.1528 -1.1703 -1.8826 -0.1804 -0.2376 -1.7349 1.6985 0.3681 -0.2709 -0.6606 0.5272 -0.5182 -0.5073 0.3028 -0.5643 -0.5028 0.2544 0.4309 1.9816 -0.2179 -0.3628 -0.0898 2.9493 -0.0492 0.213 0.4911 -0.9412 0.2561 0.3853 0.0138 0.4979 -1.6493 -1.6658 0.3525 -1.5095 0.4222 -1.3283 1.0159 -0.686 -0.7132 1.0355 1.4618 0.2979 2.2278 2.1491 -2.4274 2.6572 3.9476 3.0516 0.3201 -0.8237 0.4065 0.6243 -0.1262 1.0357 -0.7371 -0.2042 1.2486 0.9685 -2.2414 -2.0653 -0.6145 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3FCD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.1754 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.137 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18409446998834446465 11045977 3 18186801409295863618 11089746 13 18411416198574566854 12166972 35 17560796649970074080 12236239 1 17846494841925833903 12403260 363 18339069385649289483 12645989 146 18272932726235899942 13140716 1 18262251000483535152 13402501 40 18408880771789550693 13583140 156 17895193345833805082 13941219 33 8286207162559822435 14178342 30 17967829248601863371 14466204 15 18339359661399183304 14790565 3 18408611362098518092 15183329 4 18410575068332496822 17844677 252 18411427241246669092 1813 80 12967128341413976411 21033648 29 18189608526921851264 21279426 13 18267871575888025838 21315763 129 18343580712102414252 23559900 14 18266167512900411485 23569943 247 17343239428695165166 2838139 119 18411134723481642733 335352 9 18409727370901335158 3380486 145 18120668082967246299 3633792 109 18261941973982529285 392239 28 18337971068402276065 4015057 19 18341044211591378657 460360 51 18266482944094013330 497634 4 16630535046286662557 5081480 168 17127654962172847636 508706 21 18334583407998863116 5104073 3 18333732451161582752 59755656 215 17968088699339883390 59755656 520 17531234081172216055 6328613 192 18260557753626579108 6371009 1 18410844460896693552 9981440 41 18408318895846758299 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.08 13.85 3.4 1.53 5.41 2.1 0.71 1.81 -2.93 -0.87 1.25 -2.53 -0.84 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1242.058 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 5 7 8 6 2 9 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.68 10 0.14 12 0.27 13 0.48 14 0.33 15 0.27 18 -0.14 19 -0.12 2 -0.36 20 0.18 22 0.08 23 -0.15 24 0.71 25 -0.07 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.43 30 0.28 4 -0.36 44 0.4 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.81 7 -0.63 8 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 5 7 13 14 18 20 rings 6 18 20 22 23 26 27 rings 6 6 8 13 14 15 16 rings 6 6 8 9 10 11 12 rings 30 4 4 0 1 1 0 0 1 2