2920571 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 17 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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 13 13 15 15 16 17 17 17 18 18 19 19 20 21 21 22 23 23 23 14 9 20 10 34 16 7 16 25 12 22 8 9 24 10 11 15 12 14 26 13 14 18 19 27 17 23 28 29 21 30 20 31 32 22 33 35 36 37 38 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 7 5 8 9 24 3 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 2.0771 -2.4386 0.6003 -2.17 -2.3265 3.2547 -1.4455 0.001 -1.9409 0.982 0.366 2.3352 2.6986 1.712 -1.9624 -2.6079 -3.5522 4.0605 -2.5411 -2.813 5.0104 4.5588 -3.8585 -1.5858 -2.7176 -0.3862 -1.6206 -4.4835 -3.0976 4.4173 -2.7361 -3.2482 6.0677 1.3989 5.2553 -4.3305 -4.5385 -2.9438 1.5643 -2.4111 -1.0086 2.1802 0.7775 -0.5713 -0.275 -0.0339 -1.6346 -0.4115 0.5731 -0.1952 0.4219 0.8014 -2.1786 1.9154 2.8288 0.6402 -3.4552 -3.5484 0.2538 -0.3428 4.1095 -0.258 0.6787 0.8607 -1.7494 2.2837 3.0744 1.1096 -4.2124 -4.3159 0.4148 -1.2051 -0.6659 3.8941 4.7409 4.6794 2.9919 -0.7466 -2.0802 -1.6223 0.2219 -1.5724 -0.2724 0.011 0.217 -0.9093 1.2061 -0.6636 0.5517 1.4777 1.4375 -0.5061 0.2534 0.7993 1.2412 -0.1039 -0.1352 -1.2949 -0.5017 -1.3621 1.1551 1.9366 2.3679 0.4451 1.2201 1.7116 1.9868 -0.7273 0.0395 -2.6001 -2.0616 -1.466 0.0784 -0.6959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002C907B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.0075 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18194696860450719741 11578080 2 18201166558451007200 11582403 64 16619476123531902233 11796584 16 18338520725849231654 12160290 23 18188188975890279651 12363563 72 17974572708208455179 12500047 106 18337956688387538374 12549972 3 18059277821433696082 12633257 1 16914282798909694691 12714826 92 18270415986959050574 12788726 201 18042138702957506483 13583140 156 18272357703451376930 13681431 1 17541095807003384135 13955234 65 17326059452073041713 15219462 58 18122309567416343762 15842332 3 17458611316444677456 16752209 62 17751059509195066339 17357779 13 18128524063007999311 1813 80 17977682122975939627 18219364 16 17489870479145792966 20600515 1 17537972029933574033 21033648 29 18340200770172302329 21792961 116 18059871554092759278 22182313 1 17845924260369877000 23493267 7 18412260606303555384 23557571 272 18193263307487834913 23559900 14 18264198291711471106 25 1 17843962538014811621 2748010 2 17845925338137447736 3729539 64 17545619858843792142 59755656 520 18263922146873603757 6049 1 18058729242361757896 6442390 28 18266183829792372953 7399639 24 17697021897276891480 81228 2 18335696200303347763 9981440 41 16625409182669716833 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.63 8.06 4.01 1.92 6.25 0.14 0.81 2.4 -1.26 -8.99 0.26 1.36 0.32 2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 970.749 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 16 33 36 28 19 52 39 41 35 18 38 21 3 13 48 7 26 50 37 53 14 23 5 49 27 51 15 30 43 40 12 24 44 9 17 8 47 32 10 46 6 22 42 25 45 31 20 4 29 11 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.08 11 -0.15 12 0.31 14 0.18 15 -0.15 16 0.57 17 0.06 18 -0.15 19 -0.15 2 -0.28 20 -0.01 21 -0.15 22 0.16 25 0.37 26 0.15 27 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.15 4 -0.57 5 -0.73 6 -0.62 7 0.62 8 -0.14 9 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 23 hydrophobe 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 5 2 9 15 19 20 rings 6 6 12 13 18 21 22 rings 6 8 10 11 12 13 14 rings 23 1 0 1 0 0 0 0 1 6