3380 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 9 8 8 8 7 7 7 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 3 -1 7 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 11 11 12 12 12 13 13 15 15 16 17 18 18 18 19 20 20 21 21 22 22 23 19 14 7 7 9 14 18 10 12 16 9 10 11 13 15 16 24 14 25 26 17 27 19 20 17 28 29 30 31 21 22 32 23 33 23 34 35 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 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 31 32 33 34 35 -3.4041 -0.1834 3.8952 1.881 1.1429 -1.3218 2.7128 0.5762 1.4919 -0.8742 0.9939 -0.3537 2.8021 0.1897 -1.8848 2.3036 3.2039 1.8726 -3.1122 -1.5857 -4.0548 -2.5283 -3.7628 0.2802 0.4414 -0.8642 3.5554 4.2339 2.0114 2.8383 1.3231 -0.6499 -5.016 -2.3044 -4.4975 0.1925 4.4194 -3.1393 -3.6096 2.5665 1.6064 -2.8034 0.2391 1.1924 0.5404 -1.076 2.5733 0.7543 3.2717 -0.4294 -1.4707 -0.5592 3.2904 -0.5511 -1.2017 -1.4587 -2.1094 -2.2379 -1.7824 2.1423 3.3131 1.4355 -0.8274 2.6534 3.6143 4.1824 -1.1039 -1.5583 -2.7104 -2.9433 1.5825 -0.0534 0.2259 0.9611 -0.541 0.9511 0.4782 0.1902 -0.302 0.3785 0.4644 1.4241 -0.5795 0.2031 -0.1344 0.2098 -0.3238 -1.5819 0.5056 -1.2504 0.0224 -1.7335 -1.0972 0.8838 2.0423 2.0506 -0.9676 -0.5453 -2.4612 -1.1817 -1.8971 -1.7925 0.5177 -2.61 -1.4745 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D3400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.6262 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17977662340709599208 11578080 2 18058425682495036657 12553582 1 18411419492456169842 12730499 353 17758397761873888867 13004483 165 18193826055482731107 13009979 54 17988935469714462643 13140716 1 18269274560534157267 13533116 47 18195241346941408199 13583140 156 18262253217641487843 13681431 1 18261657255704103360 13911987 19 17970648483063770796 13965767 371 17771654285311141537 14787075 74 17914893382106402056 15375462 189 18342463689766462691 16728300 4 15442141840004059458 16945 1 18261673795491258916 19591789 44 17400651917853674578 20291156 8 18413106134755874286 21452121 199 18336808849803695754 21634736 98 17912367820486016807 22112679 90 17916599742231450129 2255824 54 18122902298361453453 23419403 2 17034375797075738208 23598291 2 18128553715446275885 23728640 28 17546434583911190914 238 59 17905042908560963187 257057 1 18340197505885614048 2748010 2 16249435167418415921 34934 24 18412546491969163737 352729 6 17475522672520893952 474 4 17834670878870695045 6442390 28 17183348855140602891 6992083 37 18125169229350184417 7097593 13 18341897415603332111 81228 2 17903332837246164856 90316 7 18271244898525195403 9981440 41 15542615882586915744 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 433.5 6.06 4.79 1.29 6.21 0.92 -0.2 2.09 -1.62 -5.43 0.95 0.5 -0.29 -1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 955.787 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 1 7 8 4 3 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 0.28 11 -0.15 12 0.31 13 -0.15 14 0.57 15 0.09 16 0.13 17 -0.15 18 0.3 19 0.19 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 27 0.15 28 0.15 3 -0.52 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.52 5 -0.48 6 -0.7 7 0.91 8 0.09 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 acceptor 6 15 19 20 21 22 23 rings 6 8 9 11 13 16 17 rings 7 5 6 8 9 10 12 14 rings 23 0 0 0 0 0 0 0 1 1