67927893 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 16 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 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 28 28 29 30 30 30 31 31 31 15 16 27 6 7 8 11 13 14 21 27 58 9 32 33 10 34 35 11 36 37 10 40 41 38 39 12 42 43 44 45 15 17 16 19 22 25 20 47 21 23 24 46 28 48 26 27 49 50 26 55 30 53 54 31 51 52 29 57 56 29 59 60 63 64 65 61 62 66 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 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 11 4 8 12 42 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 3.7019 -2.9489 -0.26 1.9137 -2.9621 -0.873 0.5819 0.4934 -1.2518 -0.2933 1.157 0.1581 1.2227 3.2589 1.9231 4.161 -0.1871 -4.8763 3.7473 -0.8679 -4.3985 1.2328 -4.4474 -4.4151 5.4922 -0.1574 -2.3221 5.0699 5.9442 -4.9314 -4.8657 -1.7491 -0.1622 1.5034 0.8446 -0.1878 1.2339 -0.8618 0.3046 -1.1671 -2.2853 1.8425 -0.8996 0.4184 0.1852 -5.9748 -0.7927 3.1348 -4.7157 -4.8569 -3.3245 -4.8224 -3.3561 -4.8495 1.7731 -0.6628 6.1929 -2.4153 5.4129 6.9735 -4.3512 -4.6348 -4.4405 -4.7012 -6.014 -5.945 2.6827 3.6794 -2.8886 0.1513 1.5078 -3.6048 -3.8796 -1.7215 -4.9421 -5.1244 -0.9883 -0.4724 1.3799 -0.0807 2.5939 0.9885 1.4436 -0.0852 -1.3787 2.6532 1.3624 3.8088 -0.6724 -1.0402 0.7532 3.8374 2.6717 -1.6066 -0.5396 0.131 -0.6196 -3.083 -3.7667 -4.0814 -3.5999 -1.0716 -2.0182 -5.1992 -6.0356 -5.7586 -4.9225 -1.6449 -0.522 0.4667 -1.1958 -0.0653 0.5581 -2.267 1.7492 2.0226 -1.1463 -2.0399 -0.7665 -1.6896 4.7481 4.7906 1.5775 0.7757 -2.6199 -0.7113 0.2859 -1.4102 1.1069 -0.4045 0.2862 -0.4408 -0.1474 -0.3655 -0.1882 -0.3924 0.4475 0.9301 -0.8578 0.2457 0.3111 -0.8617 -0.9269 -1.96 -0.2396 -0.0088 -0.0953 0.1584 -0.1889 0.3066 0.2571 -0.0263 0.5145 0.0632 -1.0571 1.4309 0.5459 0.0965 0.0062 0.647 0.7883 -2.2558 2.8227 1.3263 1.7507 -0.2974 -1.8824 0.8016 0.997 -1.7962 -0.7584 1.0353 -0.0545 -1.4761 -1.6846 -2.461 -2.7913 0.327 -0.1485 0.1537 1.4881 -0.2299 1.4241 1.2323 -1.1055 -1.1465 0.1635 0.2248 0.6635 0.8858 0.8346 1.0877 3.1565 3.5443 -2.3111 -3.1826 -2.2144 2.851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F5500000032 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.0421 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18196059293149682418 1100329 8 18338228392329507326 11578080 2 17129849780866342136 11828532 37 16736952507963987539 12422481 6 17845939528588172012 12839892 36 18194108617402561960 13140716 1 18051123993795222880 14866123 147 18411409618969960618 15475509 84 17977104891881933450 15927050 60 17979642556498249012 16728300 4 17895744098270335226 19591789 44 18411133602569271772 20028762 73 18272643524291640630 20764821 26 18194128644898645791 20775438 99 17047910953044407895 21344244 78 17118309439644054866 21796203 349 18049477908323257745 23559900 14 16897635793743943116 238918 7 18341621369143868146 3383291 50 18338786824595291522 392239 28 18411985736796706849 4403749 210 18337096900681869560 5171179 24 17838342878293462886 57527358 35 15719971231694946975 9896288 288 17910668762364502040 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621 10.98 6.35 1.46 0.94 4.87 -0.16 -1.1 -3.28 -1.35 0.54 -2.41 0.55 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1298.039 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 50 29 108 58 113 38 100 83 39 114 89 57 34 26 117 116 19 95 106 104 107 78 15 68 92 103 9 77 115 94 87 25 61 55 44 46 97 56 111 17 42 71 41 11 62 5 7 91 109 65 23 98 93 45 47 27 88 28 60 63 22 51 84 59 35 10 110 85 36 76 49 54 12 96 80 99 72 70 21 67 112 74 86 66 2 75 8 101 32 81 37 69 79 18 64 48 43 82 14 102 73 52 20 31 90 6 105 16 24 1 53 40 33 30 3 13 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.3 22 -0.15 25 -0.15 26 -0.15 27 0.54 28 -0.15 29 -0.15 3 -0.81 4 -0.57 47 0.15 48 0.15 5 -0.73 55 0.15 56 0.15 57 0.15 58 0.37 59 0.15 6 0.27 60 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 cation 1 30 hydrophobe 1 31 hydrophobe 1 4 cation 1 5 donor 5 3 6 7 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 20 22 26 rings 6 14 16 19 25 28 29 rings 31 1 1 0 0 0 0 0 1 2