6027306 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 8 8 8 8 8 7 7 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 14 14 15 16 16 17 18 18 19 19 20 21 23 23 23 24 24 24 10 11 20 23 21 24 22 7 10 11 15 25 9 10 12 11 13 16 26 17 27 15 18 19 28 17 29 30 20 31 21 32 22 22 33 34 35 36 37 38 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 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 35 36 37 38 2.2374 2.2597 -4.6855 -4.2988 -5.7723 1.8711 0.5376 3.954 3.9606 2.584 2.5951 5.0998 5.1135 -1.7166 -0.3859 6.2791 6.2858 -2.5521 -2.338 -3.8913 -3.6711 -4.5495 -4.9853 -3.9312 0.2619 5.0962 5.1201 0.0752 7.2067 7.2185 -2.0741 -1.7194 -5.6333 -5.5233 -4.0776 -2.9174 -4.6145 -4.0287 0.5588 -1.1347 2.2818 -2.2794 -0.1148 -0.3582 -0.6001 0.2763 -0.2323 0.1952 -0.6492 0.7524 -0.2879 0.2181 0.3271 0.7042 0.1898 1.3239 -1.0068 1.2356 -1.1367 -0.0142 3.147 -3.3959 -1.5074 1.1482 -0.6824 1.2454 1.0685 0.1657 2.233 -1.8252 3.9456 2.6213 3.6104 -3.7368 -4.2162 -3.1894 -2.2838 2.0418 0.9342 -0.8598 0.0059 -0.1465 -0.2343 -0.6573 0.6405 -1.1769 0.9792 -1.2596 1.396 0.1024 0.1361 -0.5105 0.803 0.5422 -0.3736 0.518 -0.4141 0.0337 -0.1444 -0.0721 -0.5856 -2.2683 2.4051 0.4931 -0.9446 1.3608 0.8965 -0.7232 0.2293 -0.941 -0.5467 -0.3059 -0.3138 1.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005BF82A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.8659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16558463093814231977 10411042 1 18053380196452053391 10595046 47 18335983164000453158 10912923 1 18114178657590954554 11056379 131 18343304807709108767 11315181 36 18334011734982259206 11545043 162 17846778537480004674 11796584 16 18059019380731155510 12107183 9 17758388582900764194 12236239 1 18186519899431796490 12390115 104 17845101679996755961 12596602 18 18336262457286615356 12616971 3 17749112183891552892 12730499 353 16343706530280262726 13631057 29 18264203780833280091 14341114 328 18259702298450056898 14386348 63 17060624403657748583 14849402 71 17968384571548643740 17844677 252 18130507538908071232 19377110 9 18113056038696274137 19489759 90 18343864424593347631 200 152 17385718114606723358 20511986 3 18113888351961386981 21033648 144 16878510175557199542 21033648 29 16558457626125666074 21033650 10 18194991589632910076 21065198 48 18261388914626711738 21623969 137 15791735191656107576 21641784 216 15430324564840716022 21792961 116 16702032959447754724 221357 26 14764344899533086960 2303208 19 17060069180719901198 23081809 10 18113619002167541046 23402539 116 18410008866419062622 23557571 272 17989214732577105389 23559900 14 17916315952277825950 23569914 152 14686410209476211028 24771293 8 17968098681677641476 300161 21 18336542733513990633 32027 91 17770512936470829958 34797466 226 17703236208232438612 4073 2 18408890654973717370 542803 24 18260832583413085144 6327066 14 18119524341961948213 67856867 119 18190462842792868580 7495541 125 17775002453363828378 9849439 229 17623298174083470745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.6 16.12 2.3 1.33 6.63 0.35 0.09 -3.15 -0.65 -6.22 0.01 1.74 0.01 -1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 997.283 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 9 6 8 16 11 14 13 3 15 5 7 12 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.54 11 0.54 12 -0.15 13 -0.15 15 -0.05 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.09 22 0.54 23 0.28 24 0.28 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.36 5 -0.57 6 -0.1 7 -0.52 8 0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 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 acceptor 1 7 donor 5 6 8 9 10 11 rings 6 14 18 19 20 21 22 rings 6 8 9 12 13 16 17 rings 24 0 0 0 0 0 0 0 1 3