15011385 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 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 16 17 17 17 18 18 18 11 12 8 13 30 14 17 18 5 7 8 6 11 9 19 20 10 13 15 12 21 22 14 23 24 16 25 26 27 28 29 16 31 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3.2998 0.4294 -3.8579 0.5416 1.1802 0.4354 -0.797 1.2876 1.2299 -1.968 2.5655 2.6689 -0.8329 -2.7501 2.6537 3.2801 -4.5857 -4.7805 0.2613 -0.5266 0.7877 1.2019 -2.6161 -1.6804 2.7387 3.2456 -1.6417 -3.0945 -2.0755 0.6956 3.2114 4.3442 -3.9143 -5.0318 -5.3823 -4.358 -5.691 -5.0824 -1.6476 3.0364 -0.927 0.8158 -0.4507 -1.7251 1.2493 1.9613 -2.9375 0.412 -0.4857 -2.7832 2.6164 -0.0971 1.9237 0.6776 -1.4552 -0.1835 -1.7849 -1.7547 -3.8557 -2.9991 1.0429 -0.4204 -2.6988 -3.6659 3.3281 0.7612 -0.6644 3.9973 2.827 0.6222 -2.0393 -0.6568 -2.1354 -0.0157 -0.769 0.776 -0.1567 -0.0825 -0.0995 0.1407 0.1417 0.4403 0.3786 -0.1455 -0.019 0.7125 -0.1259 0.4409 0.2346 -0.5134 -0.4338 -0.4205 -1.2608 0.7683 1.5211 -0.0714 0.3812 -1.1144 1.3346 1.3632 1.5326 0.1453 0.3259 -1.1073 -1.1651 -0.2472 -0.6573 -0.6394 -1.9002 -1.8649 -0.9398 1.7636 0.9461 0.333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E50E3900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.6101 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.64 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18201722877112028486 10967382 1 18410015476468579042 1100329 8 18194963165749971400 11471102 20 18337107964348188773 116883 192 18123186801564524797 11806522 49 18410010997065648046 12553582 1 18411419466986845059 12596599 1 17917167013006555631 13083527 12 18190158145249365114 13140716 1 18122624118083815896 13836976 161 18116713121834233621 14178342 30 18050558548333707016 14251717 144 18337951298266885327 14251757 5 16252522587548738607 14576447 43 18270958072019208047 14787075 74 17630318868910468392 14790565 3 18193291903301873444 15042514 8 17328303545887281354 15375462 189 18343587356458720241 15757776 16 18413107294349259709 16945 1 18335717052248594776 19591789 44 17760939832166463387 20291156 8 18341331094005430071 20645477 70 18262227915693643591 21452121 199 18263625295650203354 21501502 16 18193003621028052976 21634736 98 18338801117602458462 221490 88 18335146431251630283 2255824 54 18267024040816242573 23184049 29 18122627149982443454 2334 1 17833561463253751056 23388829 49 18339645546795688176 23559900 14 18194671571740965456 23598291 2 18202003244260917439 238 59 18120360219405494183 257057 1 18192705640328181664 2748010 2 17832724722009698568 2871803 45 18410293609733925741 3060560 45 18191860339235452965 33824 294 18337390551357328392 46194498 28 17677604427857331317 543358 83 18411137996631908957 8199 65 18409731802400021474 8272917 22 18410864278323742021 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 354.6 7.13 3.43 0.83 9.06 0.17 -0.07 3.29 -1.04 -2.36 0.06 0.59 0.13 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 762.871 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 197.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 6 9 1 5 4 7 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.18 11 0.08 12 0.28 13 -0.3 14 0.27 15 -0.15 16 -0.15 17 0.27 18 0.27 2 0.03 27 0.15 3 -0.81 30 0.27 31 0.15 32 0.15 5 -0.14 6 0.14 7 -0.18 8 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 5 2 4 7 8 13 rings 6 1 5 6 9 11 12 rings 6 4 5 8 11 15 16 rings 18 0 0 0 0 0 0 0 1 1