24856237 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 8 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 16 16 17 17 19 19 20 20 22 22 22 23 23 23 24 24 24 11 15 22 18 23 15 18 21 24 8 9 15 11 18 10 11 12 13 14 25 16 17 26 27 28 29 30 31 19 32 20 33 21 34 21 35 36 37 38 39 40 41 42 43 44 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 9 7 11 10 12 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 1.2935 -0.0865 3.8427 1.5357 3.9051 -5.053 1.141 1.9376 0.2564 0.3271 1.2018 -1.1667 1.7832 -0.2689 0.9206 -2.1619 -1.4776 3.2822 -3.4678 -2.7835 -3.7786 -0.4069 5.2453 -6.0207 -0.2105 2.2366 1.8261 2.4164 -0.1848 -1.3312 0.2466 -1.955 -0.7501 -4.1915 -3.0199 0.4603 -0.7449 -1.2195 5.4457 5.806 5.5567 -6.9773 -5.7812 -6.1594 -2.4967 2.5364 -1.234 2.5835 0.9999 -0.6218 0.682 -0.2216 -0.3394 -0.4406 -1.3051 -0.4152 -0.3367 -1.7593 1.9827 0.3865 -1.2864 -0.0511 0.3171 -1.3559 -0.554 3.9002 -1.1962 0.2257 0.385 0.6265 -0.416 -1.1353 -1.8246 -1.8523 -2.628 1.0724 -1.9215 0.9669 -2.0333 4.5413 3.992 4.2093 -0.5012 -0.9112 -2.1987 0.0418 1.2843 -0.0252 -0.1964 0.5674 -1.1625 -1.0523 -0.6428 -1.2378 0.1978 -0.4596 0.7338 2.2363 -0.0191 0.2054 2.7096 2.7403 -0.1764 0.7645 -0.8387 -0.7626 0.2796 -1.3237 -0.7646 0.2707 -1.4482 -0.6205 2.7179 2.4536 3.8025 2.3093 3.8309 2.496 2.3178 1.5796 -1.3286 0.7595 -2.1398 0.4547 -0.7658 0.9334 -2.269 -0.5529 -1.7531 -1.1206 -0.7681 0.4367 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B46AD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.8981 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17676199196294261581 10906281 52 18190749828708777564 10948715 1 13551193298891659432 11578080 2 17559944438333021008 12293681 4 18189637002264756705 12788726 201 18337115545229165010 13009979 54 17775019998099530281 13134695 92 17101660350828204091 13149001 5 17896894341982738672 13294875 104 17606097701391874448 14115302 16 17632295726555827415 14341114 328 12107788527413579365 15238133 3 17896863392854851929 16945 1 18333735727504256218 17980427 23 17552875871335648753 18186145 218 17676213502223741206 20600515 1 18056166242171336731 21285901 2 17988370251780406597 21524375 3 17611450222896270737 22112679 90 18045209449718044784 221357 26 18409161104837665605 22289505 5 18335409124626207493 23352939 185 17917719010819700536 23402539 116 18337118860769850678 23419403 2 17608123018968780488 23558518 356 17321820207028124781 23559900 14 17346306150405570683 25 1 18114179778340041895 3060560 45 18410002269307305951 3729539 64 16154835610033460914 465052 167 13758355591753058340 633830 44 17896031208449294287 9981440 41 17117186842245400385 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.73 8.33 2.71 2 5.12 3.16 -1.7 -2.26 5.97 -0.83 -0.04 -0.88 -1.02 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 946.58 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 15 16 8 11 5 18 13 14 10 3 17 12 9 20 4 7 19 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 11 0.58 12 -0.11 15 0.78 16 -0.15 17 -0.15 18 0.78 19 -0.15 2 -0.43 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.28 3 -0.43 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.57 6 -0.36 7 -0.28 8 -0.12 9 0.39 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 10 13 14 hydrophobe 4 7 8 9 11 rings 6 12 16 17 19 20 21 rings 24 1 1 0 0 0 0 0 1 1