122281 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 61 62 63 64 65 8 8 8 8 8 8 8 8 8 6 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 24 24 25 25 26 26 27 27 28 28 30 30 31 31 31 32 17 25 13 52 25 31 27 61 29 62 30 63 32 64 33 65 33 11 13 16 20 12 15 34 14 19 35 17 36 18 21 37 17 38 39 18 40 41 42 43 44 22 45 46 47 48 49 23 24 23 50 51 26 28 53 27 54 29 55 30 56 29 57 32 58 32 33 59 60 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 10 11 13 16 20 1 1 11 10 15 12 34 2 1 12 11 14 19 35 1 1 13 2 17 10 36 2 1 14 12 21 18 37 2 1 17 1 13 15 42 1 1 25 1 27 3 54 2 1 27 4 25 30 56 1 1 30 6 32 27 58 2 1 31 3 32 33 59 1 1 32 7 30 31 60 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 61 62 63 64 65 -2.1465 -1.1089 -4.2736 -2.7468 8.8343 -5.6373 -7.083 -7.4159 -6.0954 0.9638 1.1423 2.514 -0.4883 3.613 -0.1179 2.0098 -1.2125 3.4409 2.6812 1.0854 5.0061 4.008 5.1761 6.1562 -3.2471 6.4681 -3.7649 7.4343 7.5905 -5.0328 -5.3928 -6.0526 -6.3077 1.0765 2.6472 -0.5334 3.4699 0.007 -0.3455 1.8165 1.9394 -1.7282 3.7457 4.1064 1.8678 2.6496 2.0665 0.3419 0.9386 3.914 4.2119 -2.0379 6.0835 -2.9126 6.596 -3.9512 8.2991 -4.7918 -5.0871 -6.5266 -3.0465 9.4921 -5.0186 -6.6769 -8.031 0.1719 3.1611 0.5716 -2.5851 -1.3407 -3.0809 -1.6386 0.9311 2.3342 1.8272 0.2956 -0.1471 1.9218 0.4876 -0.2426 2.4652 0.768 2.0272 -1.6679 2.4407 0.0173 -2.0472 -1.202 0.7345 -0.4031 -1.6402 -1.5852 0.2834 -0.9015 -2.1748 0.062 -1.0839 1.2401 -0.0227 0.1941 1.7814 0.0959 -0.2543 -1.2628 2.1756 3.5591 1.1542 2.4959 2.4334 -2.1605 -2.0441 2.2705 2.0402 3.5265 -1.9418 -3.1039 3.0954 1.6564 -0.7663 -2.569 -1.2763 0.8684 -2.7601 -0.2121 -0.7273 -3.2902 -0.7055 -3.8175 -1.9549 1.692 0.8575 0.4017 -0.0137 1.0099 -0.769 1.2795 -0.7888 -1.5379 -0.3198 0.1859 0.2474 -0.2626 0.6945 0.643 -0.4317 1.1086 -0.0331 0.7424 -0.254 -1.2315 0.2331 -0.905 -0.4589 0.6076 0.1541 -0.7992 0.9739 0.2706 -0.4366 0.3556 -0.7296 0.0272 -0.8211 1.3016 -1.2974 1.7822 1.6622 -1.5203 -0.1068 2.1498 1.076 -0.9227 -0.201 1.5129 -0.7981 0.7767 -1.6827 -1.9275 -1.1945 -1.9935 -0.6936 0.6815 1.1766 -0.8285 -1.3516 2.0101 0.5724 -0.5407 -1.747 0.95 1.6078 -0.4374 1.418 -1.6138 -1.608 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DDA900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.3033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.659 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18040993987669521397 10391435 84 18411973693961519168 10669705 162 18200881677374904311 10835480 77 18410851100821447577 10864689 126 18410015403734573782 11200772 48 17894633656240811051 11315181 36 18060421313837682417 11578080 2 14130493059554929188 11719270 70 18343299263154327318 11796584 16 18187080676158231170 11963148 33 18410569587976573366 12516196 113 18343582940931737456 12643181 29 18334573533874214123 12645989 146 18270114751528888487 12857493 111 18412260623410773136 13402501 40 18411421726287478866 13685833 64 18341615936199512706 13811026 1 18411133658065937634 14202776 33 15936679360213108717 14856354 85 15285648698790654193 150020 25 18411702071998591974 15131766 46 15623654060473602344 15183329 4 17385719201513004455 15351339 4 18188199915003795571 15361156 5 18409166640522833405 15419008 91 18264750186324990924 15510800 12 18130238085835264974 15849732 13 18201997733279709510 16087824 20 18265896848842448189 21033650 10 17240760649670400557 21267235 1 18202287983845192148 21279426 13 18408881850179321569 21315759 40 15123788470826096582 21623969 137 18060423508508370822 22393880 68 18260542351467751619 23559900 14 18410288138304624633 23576562 1 17386287705429093069 249057 3 18040998445212448397 25269216 80 16371017355558797003 3004659 81 18187080672026839256 335352 9 18409728448020215501 3383291 50 18262241135435085995 3633792 109 18201997690731319985 395649 100 18334298652046472314 4073 2 18261113001738183531 4144715 1 18115871978702610705 4340502 62 11959734876103373276 437815 12 18413105069762240353 59755656 215 18336543832999082230 6009941 240 18259985963939450103 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.3 22.42 3.01 1.06 1.21 0.36 -0.04 -9.84 -4.84 -1.95 0.41 -0.59 -0.01 2.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1357.111 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 26 24 3 25 2 19 13 9 23 4 8 27 20 17 6 21 15 11 22 10 14 12 5 7 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.56 13 0.28 14 0.14 17 0.28 2 -0.68 21 -0.14 22 0.14 23 -0.14 24 -0.15 25 0.56 26 -0.15 27 0.28 28 -0.15 29 0.08 3 -0.56 30 0.28 31 0.34 32 0.28 33 0.66 4 -0.68 5 -0.53 52 0.4 53 0.15 55 0.15 57 0.15 6 -0.68 61 0.4 62 0.45 63 0.4 64 0.4 65 0.5 7 -0.68 8 -0.65 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 33 anion 5 10 11 13 15 17 rings 6 10 11 12 14 16 18 rings 6 12 14 19 21 22 23 rings 6 21 23 24 26 28 29 rings 6 3 25 27 30 31 32 rings 33 11 11 0 0 0 0 0 1 9