4668743 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 39 40 41 42 43 44 16 8 8 7 7 6 6 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 15 16 16 17 19 19 19 20 20 21 21 21 22 22 23 23 24 7 15 14 18 6 14 19 9 18 34 7 11 16 9 13 25 26 27 28 11 17 18 29 14 15 20 21 30 31 22 17 32 33 35 36 37 23 38 39 40 41 24 42 24 43 44 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 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 36 37 38 39 40 41 42 43 44 -2.2615 -4.0881 3.1889 -1.8132 3.7624 -0.7154 -0.7945 6.17 5.0583 1.6394 0.5277 -3.5894 6.3207 -3.174 -3.3012 0.3327 1.5411 2.9003 -1.473 -4.3943 7.4742 -3.8127 -4.8937 -4.6047 5.9708 7.1137 5.2488 5.0217 0.6284 6.4954 5.3995 0.2845 2.3862 3.4707 -2.328 -1.2032 -0.6507 -4.6406 7.3157 7.565 8.4217 -3.5961 -5.5131 -4.9951 1.049 -2.2309 -1.9548 -1.7201 0.262 -0.7903 0.4642 -0.0398 0.0055 -0.3268 -1.1705 -0.059 1.282 -1.4065 1.1005 1.3039 0.9124 -0.7476 -3.1433 0.0131 1.2269 2.3297 1.2415 2.3989 -0.8465 -0.2825 0.7999 -0.946 -2.1287 2.0988 1.5163 2.2702 1.5875 1.2329 -3.7253 -3.5164 -3.2928 -0.8822 0.439 2.1805 1.0314 3.2475 1.2942 3.3561 -1.965 -0.3444 0.6729 -0.4414 1.038 -0.4911 -1.1278 0.5813 1.6242 0.0042 0.055 0.1929 -0.1752 -0.2536 -0.53 -1.1804 -0.6115 0.5945 -0.5435 1.339 -1.1648 -0.0948 1.7696 1.052 -0.135 1.0844 2.3536 2.1654 0.5607 0.5346 -0.7205 -1.679 -0.7065 1 -0.9006 0.4493 -1.2507 1.9049 -1.9081 -1.6944 -0.6527 -0.6369 2.6602 1.3847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00473D470000000F Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 80.9966 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.537 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259990353269562785 10906281 52 18041010561531461394 11273773 42 17750812124265165908 11370993 144 18269834216326926611 12166972 35 13038607587813646347 12390115 104 18272373065910980650 12596602 18 17676207935804292648 12616971 3 17749657542471176666 12633257 1 18412830196429773713 13009979 54 18048598411154338143 13140716 1 17976819010727764875 13583140 156 16845564344591811735 13994607 96 17418371394328963689 14251751 18 11818995188750890400 14787075 74 17676763241174472584 14790565 3 18262521506873362140 14849402 71 18115598191928902228 14856354 85 18411703218274734236 15183329 4 13758077390174780224 15209294 21 18343297042217885235 1601671 61 18412823586733340528 16110190 28 18261392209209622978 17349148 13 10807931591879997998 1813 80 16805611317500661046 19377110 9 17095250224266951452 200 152 8430312467636270910 20567600 75 17274830172828993046 20775438 99 7849007138658991489 21033648 29 18195826076520642905 21637258 2 14273751650573444817 21756936 100 18060132137436256420 22393880 68 10447640258641301499 23379529 103 10954903285538197561 23402539 116 9727637223886474794 23522609 53 18188226359507904412 25147074 1 18115315612311152940 2838139 119 15841548539861117913 350125 39 18335977662015432957 4015057 19 11383817312550904150 4098825 35 13973970874749554709 4280585 95 8430310204082978539 5104073 3 18336813231045157370 531348 171 12607413156352399712 6328613 192 18413394233099487728 7226269 152 17917716785873998496 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 476.06 14.79 2.51 1.5 26.44 1.07 -0.08 -7.02 -3.88 -2.66 0.29 -0.47 -0.53 -1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1005.659 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 267.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 15 20 13 4 31 21 25 8 6 27 10 26 28 22 19 1 23 11 18 3 9 29 5 14 7 12 24 16 17 2 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.2 10 0.09 11 -0.15 12 0.09 14 0.54 15 0.1 16 -0.15 17 -0.15 18 0.54 19 0.3 2 -0.57 20 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 -0.57 32 0.15 33 0.15 34 0.37 38 0.15 4 -0.48 42 0.15 43 0.15 44 0.15 5 -0.73 6 0.12 7 0.1 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 5 donor 6 12 15 20 22 23 24 rings 6 6 7 10 11 16 17 rings 7 1 4 6 7 12 14 15 rings 24 0 0 0 0 0 0 0 1 2