53377416 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 24 24 25 12 7 9 26 10 12 31 8 11 23 25 7 8 13 14 12 15 27 28 11 18 19 16 29 17 30 22 23 17 32 33 20 34 21 35 21 36 37 24 38 39 25 40 41 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 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 -2.5575 1.3601 -3.0618 -1.2834 4.4647 -0.8529 0.537 -1.516 2.7873 -2.8201 -1.9226 -2.4356 -1.6477 1.1324 3.3828 -1.0524 0.3376 -3.4604 -1.6686 -3.199 -2.3034 3.4147 3.9161 3.9711 4.4779 0.9035 3.1628 3.1463 -2.7323 2.2088 -3.6998 -1.6712 0.8005 -4.1573 -0.9744 -3.6918 -2.0997 3.0089 3.9191 4.0066 4.9222 1.5409 1.0942 -0.5871 -0.1579 -2.1401 2.1148 2.227 0.8102 1.1623 -1.6184 -1.3934 0.6355 3.2457 3.4702 -0.2049 4.489 4.6013 -2.8503 -2.4291 -3.8746 -3.6648 -0.8031 -0.9088 -2.069 -2.6896 0.2019 1.8151 1.5742 3.1738 3.6082 -0.759 5.3694 5.5697 -3.0218 -2.2794 -4.8363 -4.4633 -0.2925 -0.4973 -2.5547 -3.6775 2.0389 -0.0366 1.3188 -0.8052 -0.828 -0.1976 -0.2244 0.0281 -0.0554 0.4078 -0.6356 1.2262 -0.3845 -0.4382 0.1362 -0.5983 -0.6252 0.5578 -1.5404 -0.3503 -1.3982 1.3911 -0.9316 1.5376 0.4072 0.1155 0.7432 -1.0071 -0.3729 -0.4656 2.0903 -0.7452 -0.7916 1.3735 -2.3639 -0.2414 -2.1059 2.2601 -1.9362 2.506 0.4682 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E798800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.146 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17186436283822884037 10483366 6 18122599701558709597 107951 10 17102861923747887728 11014199 57 18411136982798457834 11069576 57 17624123210913394175 11552529 35 18059856173160874378 11578080 2 17483100928405422913 12107183 9 18340220686662985091 12156800 1 15298663423969704920 12553582 1 18337109081044928022 12788726 201 18188782638875370362 13004483 165 18409438181261209105 13726171 33 17909019559463684300 13785724 45 18268165286810493735 138480 1 15456489307358494998 14251757 5 18124322610446209670 14844126 61 18118387463606136914 14863182 85 17687745352085980244 15230672 131 17400369945537360694 15927050 60 17116068093860031957 16719943 64 17473820624727445174 16728300 4 17390505191029626987 17818456 19 17987255476593221315 17980427 26 13710159895810553101 20028762 73 18198335149165356653 20291156 8 18338797917909851514 20775530 9 18268988850846728258 21133410 230 17185920131981144499 21133410 52 17477177893831773978 21133410 58 18049697888507707847 21133410 62 15598887831768299542 21421861 104 17836383896627737835 2255824 54 17617376624776585308 235170 7 14562824252447709186 23598288 3 18116162073298447244 23728640 28 17976244756076977312 238918 7 17693094067668441414 3027735 51 17909531875414137101 3298306 158 17114939990449421182 508706 21 18054792780413473550 5265222 85 17546170697790720126 5309563 4 18193271021375757686 613672 6 18193811916693674166 70634741 139 17337349306440316126 7097593 13 18198071471883565793 9981440 41 17544190476520998281 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.69 7.69 6.58 1.38 5.4 4.99 0.34 -10.56 1.18 -0.99 -1.77 -0.35 -0.57 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.354 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 19 20 38 44 24 46 50 43 30 25 52 4 27 31 48 6 22 29 47 28 15 14 8 39 45 3 23 36 51 26 42 32 16 2 21 49 5 7 13 40 10 17 35 11 34 18 37 12 33 9 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.12 11 0.18 12 0.63 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.16 26 0.4 29 0.15 3 -0.55 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 5 -0.62 6 0.09 7 0.1 8 0.36 9 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 6 10 11 18 19 20 21 rings 6 3 4 8 10 11 12 rings 6 5 15 22 23 24 25 rings 6 6 7 13 14 16 17 rings 25 0 0 0 0 0 0 0 1 8