65271313 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 19 19 19 20 20 20 5 14 6 8 11 9 14 32 14 18 18 7 21 22 9 23 24 10 25 26 27 28 12 13 29 30 31 15 33 16 34 17 35 17 36 37 19 20 38 39 40 41 42 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 42 2.1691 -2.9184 0.0806 2.0052 3.484 -2.8723 -2.1409 -3.1807 -0.6733 -1.9512 -3.9388 -1.0811 -1.6824 1.332 0.058 -0.5432 0.3268 3.1998 4.1645 4.1624 -3.8848 -2.3548 -2.1969 -2.6584 -4.0137 -3.5006 -0.5963 -0.2512 -4.9433 -3.9525 -3.7276 -0.3175 -1.2768 -2.3642 0.7369 -0.3376 1.2137 5.1757 3.938 3.1708 4.8801 4.4375 -0.3784 -0.6583 -1.8147 -1.3695 -0.0946 -1.3308 -2.6743 0.7719 -2.5762 1.5178 -1.2617 2.0569 1.6701 -1.2744 2.7481 2.3613 2.9004 -0.6912 -0.6284 0.7259 -1.4911 -0.7538 -3.147 -3.3583 0.9529 1.2176 -2.1241 -3.5854 -1.1849 -0.7694 -2.3161 -1.7092 1.9429 1.2913 3.166 2.4865 3.4386 -0.8341 -1.4141 0.9503 0.716 1.5363 1.9316 -0.7815 0.9833 -0.3948 0.9361 0.5111 0.432 -0.6099 0.0168 -0.1641 -1.6406 -1.1115 1.1961 0.7308 -0.6989 1.6089 0.6613 -0.2215 -1.3328 -2.0524 0.906 1.2766 1.4219 -0.2498 0.0838 -1.5623 -0.9789 -0.0514 -1.2083 -2.6201 -1.8423 1.9127 -2.1744 1.9523 -1.4365 2.668 0.9825 -0.9613 -2.0636 -2.4601 -2.8785 -1.3691 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E3F61100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.4106 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18336823095983265607 10730089 88 18057064440250439206 11112241 14 16985170572736684616 12054548 360 18339929336933786214 12553582 1 18409446990397408081 12596599 1 17775280543310334209 128993 33 17475810753156987552 13994607 96 16953135064921688606 14251740 79 18054524504055730006 14251757 17 17974862966545857812 17357779 13 18271799172328187035 17492 54 18113899394174300517 192875 21 17241319158595762040 20600515 1 18266156474475420680 20715895 44 17029627874212977525 20775438 99 17264092531062005119 20905425 154 17761490696028899775 21141583 151 18342173349955809784 23557571 272 18343578556250189378 23566358 2 18120662593455560588 2748010 2 17902777893465380035 44154327 71 18119532024982408065 469060 322 15938977510949763690 5312544 6 17188687542634811577 6034566 193 18045523935967029357 81228 2 18412543189007561611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 395.52 6.75 3.52 1.79 3.9 1.02 -0.06 -2.44 -3.68 -1.86 0.5 0.96 0.34 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 793.798 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 46 61 13 5 22 62 12 34 48 21 35 47 59 36 8 18 64 58 31 53 54 23 44 20 19 63 10 33 3 39 24 2 16 42 28 26 14 7 51 45 55 37 29 41 52 32 15 25 49 60 57 65 6 4 11 38 43 9 17 30 27 50 66 40 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.18 10 -0.14 11 0.27 12 -0.15 13 -0.15 14 0.46 15 -0.15 16 -0.15 17 -0.15 18 0.34 19 0.18 2 -0.81 3 -0.85 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.51 6 0.27 8 0.41 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 cation 1 20 hydrophobe 1 3 donor 3 3 4 14 cation 3 4 5 18 cation 5 1 4 5 14 18 rings 6 10 12 13 15 16 17 rings 20 0 0 0 0 0 0 0 1 3