180591 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 17 8 8 8 8 7 7 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 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 18 9 11 11 16 20 13 7 8 11 10 13 9 21 22 23 24 12 14 15 17 16 18 25 19 26 27 28 29 30 31 19 32 33 34 35 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 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 3.3543 -3.5075 -1.8212 0.5062 -1.6817 -1.6724 -0.5296 -2.5497 -3.6455 0.7326 -2.2633 1.2486 -0.6452 1.3367 2.4623 0.6952 0.5734 2.5506 3.1133 1.7432 -2.9403 -2.0874 -3.5216 -4.643 0.8958 2.9111 1.3044 1.2024 -0.0274 -0.0587 1.3174 4.0582 2.3721 2.2663 1.5315 -2.2496 -1.5077 -1.19 3.7495 2.2882 -0.48 0.2465 -0.331 -1.3042 -0.4478 -1.0672 -0.5762 1.6409 -0.9393 -1.2477 2.3717 -0.0327 -1.6108 -1.7649 4.4523 0.6902 -0.589 -2.2747 -0.9152 -0.8087 -1.377 1.9432 2.2569 0.8577 -0.8025 0.2713 -2.2862 4.0614 4.377 5.5058 -2.1127 -0.5663 -2.0861 -0.4624 -0.3058 0.1305 0.0745 1.234 0.8571 0.2479 -0.9533 1.5085 -0.1541 -0.8786 1.6555 -0.2045 2.7257 -0.7316 0.5355 -0.5139 1.2738 2.1871 1.3493 1.0809 -1.8622 2.6368 -1.007 0.7587 2.5236 3.1782 3.4714 0.6652 -1.3196 0.4442 -0.7152 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002C16F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.9372 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.382 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17917705760613705192 12553582 1 18336274457135778779 12617007 42 17980720997153121509 12707595 3 18260544541553094555 12714826 92 17914340074069781822 12788726 201 17827376387681515210 13538477 17 17607808300897615346 13681431 1 18338505443305462097 14022347 108 18192703441494985961 14817 1 15255762065217792000 14863182 85 17053554732770120255 15664445 248 18410862035813204574 16945 1 18117825823301372168 1813 80 18342465819817085722 20361792 2 18410284813878669903 20600515 1 18339061710500572889 21524375 3 17253704396446192213 23419403 2 17042815644146433801 23557571 272 18268986493288990882 2748010 2 18268973337334891988 298252 57 17037835642561860800 5845 1 7921069375086307525 6138700 20 18191590951030494828 6442390 28 17189542970954463025 7364860 26 18266744777657817193 81228 2 18123732180780578881 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 380.02 5.1 3.93 1.99 0.5 7.62 -0.63 -4.99 0.92 -1.03 1.6 -0.9 -1.03 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 789.87 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 28 36 30 19 17 40 29 26 13 24 15 6 39 18 35 34 14 31 38 37 3 12 10 23 4 21 16 7 27 33 32 11 20 22 25 5 2 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 0.12 11 0.78 12 -0.14 13 0.57 14 -0.15 15 -0.15 16 0.34 17 0.14 18 0.18 19 -0.15 2 -0.43 20 0.28 25 0.15 26 0.15 3 -0.57 32 0.15 4 -0.56 5 -0.57 6 -0.36 7 -0.18 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 6 8 9 11 rings 6 10 12 14 15 18 19 rings 20 0 0 0 0 0 0 0 1 1