172675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 12 13 14 6 11 12 23 11 13 24 6 7 15 16 9 17 8 10 11 12 18 19 20 13 21 14 14 22 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 6 1 5 9 17 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 2.3986 -1.2503 1.2976 -3.6343 1.2605 2.3366 -0.0315 -0.015 3.7096 -1.2549 1.2671 -1.2114 -2.4474 -2.4252 1.1825 1.4882 2.1206 3.9912 4.4737 3.7357 -1.2799 -3.3536 -0.3537 -4.355 -0.4835 -2.5587 -2.4442 1.5395 1.6401 0.8859 0.9028 -0.493 1.5064 1.5813 -1.2325 -1.2023 0.8734 -0.5152 2.6678 1.6731 0.8665 1.48 0.9383 2.5442 2.6637 -1.0691 -2.9155 0.8958 0.0334 -0.2262 0.2982 -0.0384 0.3411 -0.4259 0.1589 0.0474 -0.2108 0.1395 0.1286 -0.0998 -0.0121 -0.134 -0.0313 1.4135 -1.5022 0.8477 -0.7523 -0.5563 0.2399 -0.2527 -0.3218 -0.1489 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002A28300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.4954 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410855412936489945 11206711 2 18195246847791311260 12423570 1 11224343175089176784 13380535 21 18410584984583808219 13380535 76 18410570690969700306 13380536 305 18195253212969909807 13897977 150 18410008815000910557 14325111 11 18410294717798882901 14614273 12 18187915226979622573 14897335 6 18410569587142071228 15219459 52 18267020548786057427 15775835 57 18410016532767082076 16945 1 18339920519075731761 193761 8 18410854369243853123 20510252 161 17982456193715371184 20645476 183 17823997816689242340 20645477 70 18192989327851457237 21501502 16 18410004442539463415 2334 1 18338797917746002922 23402655 69 18342164537173964365 23463225 33 18193554454683332571 23552423 10 18336263448880923627 23559900 14 18272656779647470420 241688 4 16610546684670337939 25 1 18409166588798628540 2748010 2 18338239267213003095 2897 32 18409730642584765332 5255222 1 18411129255830389529 528862 383 18261952925442219337 528886 8 18410570725419187560 53812653 166 18342454863350239152 63268167 104 18339927013171953945 6333449 129 18340768255415268293 7364860 26 18269836415682582342 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 264.64 4.74 2.45 0.63 1.02 1.15 0 -2.39 0.45 -0.29 -0.09 0.06 -0.03 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 574.042 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.43 10 -0.15 11 0.63 12 0.08 13 0.08 14 -0.15 2 -0.53 21 0.15 22 0.15 23 0.45 24 0.45 3 -0.57 4 -0.53 5 0.14 6 0.28 7 -0.14 8 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 donor 1 3 acceptor 1 4 donor 6 1 5 6 7 8 11 rings 6 7 8 10 12 13 14 rings 14 1 1 0 0 0 0 0 1 25