5454 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 25 26 26 27 27 28 29 29 29 30 30 30 3 4 7 22 19 21 8 9 12 10 11 14 29 30 10 31 32 11 33 34 35 36 37 38 13 39 40 15 41 42 43 44 45 16 46 17 18 19 20 21 24 23 22 47 26 25 25 48 27 49 50 28 51 28 52 53 54 55 56 57 58 59 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 15 13 46 16 17 18 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -4.7312 -1.8044 -3.9806 -6.1364 4.0446 6.6869 -4.6045 4.5092 4.6961 6.0346 6.2214 2.5901 1.9234 8.1413 0.4335 -0.3904 -1.8469 0.194 -2.5741 -2.5332 -0.3898 -3.9029 -3.9494 1.2875 -4.6092 0.148 1.8106 1.2448 -5.2024 -3.3108 4.1914 4.126 4.3917 4.3954 6.3367 6.3407 6.665 6.5339 2.2595 2.2696 2.1718 2.3246 8.488 8.4924 8.6241 0.0319 -1.995 -4.5238 1.6986 -5.6742 -0.2839 2.6437 1.6488 -6.1642 -5.3935 -4.5304 -2.9709 -2.5493 -3.4373 -1.9382 3.0815 -2.375 -1.5835 -1.0847 -2.0636 -3.152 -1.1619 -2.117 -1.0328 -1.987 -1.2098 -0.0642 -1.9365 -0.1657 0.9002 0.6918 2.2645 1.6376 -0.4011 3.3209 -0.5688 1.4561 2.5431 0.3561 4.6135 3.834 4.8669 -2.8535 -3.8708 -2.1007 -0.3356 -2.0091 -3.122 -0.0275 -1.1431 -2.8021 -1.0426 -2.179 -1.1677 -0.1382 0.8507 -2.0397 -0.973 -2.735 -1.1713 -1.1238 2.1704 1.8132 0.2436 5.4392 4.037 5.8724 -2.3462 -3.7905 -2.236 -4.2205 -3.2251 -4.7553 0.9694 -1.5519 2.1416 1.1364 -0.4889 0.1583 -0.2569 0.9016 -1.3044 0.9751 -1.2318 -0.5578 0.2027 0.2265 0.1251 0.1412 -0.0786 0.2432 -0.8259 0.4797 -0.4816 0.2707 -1.0357 1.082 -0.4903 -0.3899 1.1712 0.432 -1.5831 -0.3798 1.3746 1.5066 -2.3526 -0.9784 0.6506 2.0226 -1.8166 -1.6982 -0.1598 -1.6074 1.2642 -0.2402 1.2608 -0.1603 -0.3477 0.021 1.0886 -1.6216 1.7708 -0.6717 -0.9512 1.838 0.5043 -1.4682 -2.1158 -2.1855 0.5986 -0.8253 -1.0125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000154E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.1329 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.646 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17822278081366316019 10290309 65 17543351557971321205 10411042 1 18409731776514251265 10675989 125 17040344719512396869 11056379 131 18123194507078556934 11227688 84 18198607865965149438 11488393 25 18193848252048206024 12107183 9 18271261447703990113 12166972 35 17894919516679525260 12788726 201 18117556224035654050 13540713 4 18189322624113978813 13631057 29 18187649055451532730 13690498 29 18187364315882763879 14068700 675 18273216421816398923 14394314 77 18410577241011494763 14790565 3 17044289771206778728 15927050 60 17694223674907754516 16114785 44 17697607588987608969 17492 89 18195523921096819927 17686467 74 18410289204331876040 19611394 137 18412823574070050082 20101258 96 18410012135100164717 20771845 35 18057023904048100643 20775530 9 18333448755238341081 21796203 349 18048353129402820891 22956985 138 18193558006758430068 23559900 14 18338507660136373337 249057 3 18410854331512138205 255183 451 18339919437076347863 2747138 104 18272083869690633626 32027 91 18338796840210709535 4017518 198 17474391756778578228 4280585 95 18410848850263261574 4409770 3 18117835500126687693 4516262 110 8790620186677226051 5171179 24 18338512062082024633 6371380 46 18334573500537985425 6673363 416 18340781378001815348 9709674 26 18190454064501661841 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 598.4 15.7 6.15 1.36 23.16 5.78 0.03 -22.62 0.04 -1.82 -0.27 -0.63 -0.3 2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.645 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 69 90 92 88 49 45 60 54 53 55 85 50 18 58 76 96 66 46 74 61 78 86 32 27 26 36 11 80 62 4 91 72 77 33 75 44 81 93 43 9 64 22 95 82 83 20 56 19 37 47 14 84 10 21 24 57 3 59 70 15 41 48 29 73 79 51 39 87 40 12 17 63 7 28 42 5 13 71 68 16 2 38 52 34 25 65 30 67 8 35 6 94 23 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.45 10 0.27 11 0.27 12 0.27 13 0.14 14 0.27 15 -0.29 16 -0.06 17 0.03 18 0.03 19 0.1 2 -0.2 20 -0.15 21 0.1 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.36 3 -0.65 30 0.36 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.81 7 -0.85 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 17 19 20 22 23 25 rings 6 18 21 24 26 27 28 rings 6 2 16 17 18 19 21 rings 6 5 6 8 9 10 11 rings 30 0 0 0 1 0 1 0 1 1