2959217 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 8 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 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 2 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 26 26 27 27 27 29 29 30 30 14 23 25 31 56 7 9 14 25 54 55 28 10 15 16 12 14 18 20 12 13 11 32 33 13 21 34 17 19 35 36 37 38 39 40 22 24 23 26 22 41 25 28 42 43 44 27 29 45 46 47 30 48 49 50 51 31 52 31 53 2 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 8 12 14 18 20 3 1 11 10 13 21 34 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 0.2439 3.3508 5.1404 -1.5138 2.7339 -0.8408 -2.6545 0.6135 -1.6131 -3.9834 -3.9708 -0.4044 -2.7352 -0.2071 -2.4624 -2.7608 -0.2791 1.8089 -2.5985 1.0128 -5.2831 -1.388 3.0977 1.0013 2.3074 1.6623 -1.3105 -0.0124 4.215 2.7766 4.0532 -4.821 -4.183 -3.9194 -3.3139 -1.5595 -2.3482 -1.9157 -3.6714 -2.7853 -3.4324 -6.144 -5.3796 -5.3528 0.8614 1.6801 1.4967 0.6763 -1.2232 -2.2083 -0.4623 5.2098 2.6398 3.7258 2.0769 5.9421 -2.7035 -0.4204 0.6285 -1.1201 -1.0459 -1.3481 -1.8361 -0.3811 0.2498 -1.1064 0.4134 0.7401 1.0394 -1.5842 -1.9053 -3.2727 2.0774 -0.1147 2.3973 -0.7384 1.029 2.9064 -0.1452 2.6257 -0.741 0.1642 4.3648 -1.0756 0.1054 0.4125 0.3849 -1.5729 -1.2528 0.5661 -2.3944 -2.471 -0.9093 -3.8948 -3.7658 -3.275 3.0756 0.4905 2.0738 0.9965 3.5325 2.8642 1.9289 0.1916 4.5148 4.8996 4.8339 0.0788 0.6276 -1.0164 -1.2947 0.5683 0.4024 -1.3296 2.9273 0.434 -3.4568 -3.5078 1.0377 -0.3699 0.1611 0.679 0.966 -0.3248 0.3634 0.2026 2.5624 0.4883 -0.6522 0.5262 0.0524 -1.7961 0.4693 -0.4596 -0.0103 -1.1838 -2.1914 1.8969 -0.7824 -2.7429 0.792 2.7 2.1467 1.2145 -0.3933 2.0515 3.0478 2.8203 3.0031 0.7999 0.8477 -0.6075 0.2127 0.8804 0.7818 -0.6238 -1.779 -0.3587 -1.8611 2.3545 -1.8634 -0.4528 -0.2728 0.3533 3.7563 -3.6561 -4.1846 2.3797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002D277100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.3255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.119 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17404057749636644289 11578080 2 17774183226358417512 11582403 64 17622404326346718348 11640471 11 16735272273016431317 11725454 13 17987215764713633184 12128747 34 18122052118914208298 12236239 1 17168158839983063422 12422481 6 18130785720029941840 12553582 1 18189074061323496601 12788726 201 17968109589934334145 13009979 54 17458068174727652418 13140716 1 18189344614013867881 13583140 156 18271790299638020890 13726171 33 17682160752140009477 13782708 43 17988368074353884510 14022347 108 18116739377259438105 14081887 123 18409444752587545993 14178342 30 17973725770922908529 14787075 74 17317057054248722636 14856354 85 18191291888341548946 15238133 3 17822019692212795993 15324884 4 17987819482692210175 15513586 35 17260424551971798080 16752209 62 18042415638275305813 16945 1 18335428919813963165 17349148 13 17894911802454108871 17980427 23 18199741621894241673 20511986 3 17167867464938255709 20600515 1 18409733988855217929 20715895 44 16663443257808390445 21033648 29 18131364007306394347 23419403 2 17702683050672128694 23557571 272 18341343188306560893 23559900 14 18268166304564268742 238 59 16985445150196182612 25222932 49 16604647345506401123 3052486 1 18188224147034685755 3383291 50 13416295080378832729 350125 39 17830182298796297115 35225 105 18052784062457047368 392239 28 17751058392888640096 4340502 62 16343984741092436135 469060 322 17840835737356259198 474 4 15769771364633415218 484985 159 17462526625806650002 5265222 85 18339372942050524982 57527293 21 18271529817944514314 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.41 7.43 3.35 2.98 0.86 2.38 -1.95 -0.98 4.81 -3.65 0.33 3.68 -0.99 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1359.017 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 11 0.14 12 -0.14 13 -0.14 14 0.57 17 -0.14 18 -0.14 19 -0.15 2 -0.16 20 -0.07 22 -0.14 23 0.08 24 0.14 25 0.18 26 -0.15 27 0.14 28 0.49 29 -0.15 3 -0.53 30 -0.15 31 0.08 4 -0.48 41 0.15 48 0.15 5 -0.9 52 0.15 53 0.15 54 0.4 55 0.4 56 0.45 6 -0.56 7 0.3 8 0.49 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 1 6 acceptor 3 7 15 16 hydrophobe 5 4 8 9 12 14 rings 6 18 23 26 29 30 31 rings 6 2 8 18 20 23 25 rings 6 4 7 9 10 11 13 rings 6 9 12 13 17 19 22 rings 31 2 0 2 0 0 0 0 1 6