20801201 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 60 61 62 63 64 65 66 67 68 69 70 71 72 17 16 8 8 8 8 7 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 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 1 2 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 22 22 23 24 24 24 25 25 26 26 27 28 28 29 30 30 32 33 34 34 34 35 35 36 36 36 37 37 37 38 38 39 33 39 19 10 32 31 34 31 14 15 16 11 19 50 20 21 24 27 12 13 40 14 41 42 15 43 44 45 46 47 48 17 18 49 51 52 53 54 55 56 20 22 23 25 23 57 26 27 58 59 29 60 28 61 30 29 31 62 32 63 33 35 36 37 64 38 71 65 66 67 68 69 70 39 72 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 60 61 62 63 64 65 66 67 68 69 70 71 72 -0.6255 -1.1824 -2.1824 -1.4833 5.954 5.2503 -5.6352 -2.7237 0.5211 -1.4515 -4.14 -4.8671 -4.7621 -4.9858 -4.8839 -5.7881 -6.5074 -6.5506 -1.8208 -0.4103 1.7441 0.2133 1.5776 0.2579 2.9726 2.6902 -0.1583 3.9252 4.062 0.6646 5.0787 -0.2173 0.0734 7.1331 1.3132 7.5543 8.2266 1.2315 -0.0681 -4.26 -4.3543 -5.8751 -5.7622 -4.1692 -3.9943 -5.5748 -5.3981 -3.8893 -4.8069 -2.3918 -7.4066 -5.8629 -6.8296 -7.4626 -5.9393 -6.8574 -0.2486 -0.4683 1.178 3.0957 2.5788 5.021 1.7398 6.9255 8.4498 6.7481 7.7555 8.4408 7.9142 9.1508 2.2461 2.0868 8.1332 5.6203 -1.1794 3.027 -1.5427 -3.7328 -2.0368 -2.1437 -0.6943 1.8433 -2.2315 -0.9561 -3.4494 -0.8475 -3.2576 -1.8954 -3.1199 -0.615 -1.608 -1.6178 -0.9856 -2.523 -2.1356 0.4275 -0.3258 -2.6547 1.6332 -2.0053 -0.8588 2.6412 -2.535 3.4925 4.6893 -1.9396 5.2494 -0.8191 -2.2826 6.459 6.7771 -2.3498 -0.0683 -0.9557 -3.6238 -4.3485 -0.6876 0.0585 -4.1552 -3.245 -1.8314 -2.4354 -3.3647 -4.0035 -2.937 -0.5165 0.2836 -0.6132 -3.3796 0.1593 0.6451 0.5642 -3.5472 -0.3553 2.7264 -2.8191 -1.0887 -0.5898 0.1023 -1.4283 -3.1044 -2.5764 4.8279 7.0608 -2.0853 -0.6046 2.9603 0.9508 -1.1348 -1.048 -1.2996 0.9469 1.8423 1.6779 1.2235 0.7912 0.5365 -0.7323 -0.9786 -2.7474 -3.3041 -3.0764 1.8629 1.45 1.2814 0.6225 0.5068 2.7201 1.3993 -0.1846 1.9399 -0.0759 0.7041 1.4084 -0.787 0.7966 0.0941 -1.8432 -0.1212 -2.7816 -0.8431 -0.8697 -1.1981 2.3072 1.1808 1.2269 0.955 0.7445 -1.1755 -0.905 -1.3352 -1.442 -3.2379 0.0326 -2.7269 -3.349 -4.3362 -2.4764 -2.9448 -4.1291 0.1495 3.4877 3.2754 2.0063 -0.7945 0.8052 1.4697 -2.4656 -3.3495 -3.4867 -2.2242 -0.1915 -0.1903 -1.35 0.2324 -1.1501 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D66B10000000B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.064 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17682353145705800429 10985338 8 14852698385408581515 11093857 51 17694494149787619752 11297750 10 17319326454327419386 11477941 20 18339091410484300198 11497681 19 17131833196806397442 11505856 67 17973172737990749900 12173638 102 17200262256142506262 13008946 335 8070029999252641711 13008946 62 17330290367920947916 14020679 6 11819286584643535014 14556957 393 18190204350618234086 15064981 113 16969134328705460077 15198563 99 18337678512056832028 15705408 1 18339072821496896877 15803439 3 16972805014088430383 21365058 113 18339639044484279759 21641784 216 18267045911164117334 23576562 1 18339357591478758359 24771750 20 17399244534511841168 4066623 53 18193810731324164673 4353968 344 18267591209367169422 4394409 98 17471029428809241572 4408954 64 11092734833264849564 4616759 239 8859801342079405486 46194498 28 18047741891944623059 46939830 39 18201714093660983655 6691757 9 9583226198822181146 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 764.92 16.13 10.97 3.05 10.53 36.17 -1.19 -29.47 -19.16 0.22 -6.64 -2.7 -1.17 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1626.257 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 11 48 21 18 24 60 43 5 70 72 53 30 15 38 54 73 20 69 25 65 22 19 49 56 61 28 63 39 17 74 9 46 41 36 64 71 33 52 27 40 10 50 47 57 32 68 44 23 67 45 55 2 75 31 6 1 34 58 42 29 8 16 35 59 66 14 26 13 12 3 51 37 7 62 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 -0.15 22 -0.15 24 0.44 25 -0.15 26 -0.15 27 0.11 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.63 32 0.14 33 0.04 34 0.28 35 -0.15 38 -0.15 39 0.16 4 -0.02 5 -0.43 50 0.37 57 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.81 71 0.15 72 0.15 8 -0.73 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 acceptor 1 3 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 16 17 18 hydrophobe 3 34 36 37 hydrophobe 5 2 33 35 38 39 rings 5 4 10 27 30 32 rings 5 9 20 21 22 23 rings 6 21 23 25 26 28 29 rings 6 7 11 12 13 14 15 rings 39 0 0 0 0 0 0 0 1 2