5341736 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 8 8 8 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 2 -1 6 1 1 1 2 3 4 4 4 5 5 6 7 8 8 9 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 19 19 20 21 18 20 6 6 8 10 23 9 10 20 22 9 11 13 15 12 24 14 16 14 25 26 17 22 28 29 30 18 27 19 21 31 21 32 1 1 1 2 1 1 1 1 2 1 3 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 15 10 22 17 18 27 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 1.6765 1.4682 0.2709 -0.6009 -0.455 1.2262 1.4467 -1.7468 -1.632 0.1377 -2.8405 -3.8543 -2.66 -3.7677 1.3655 -5.0515 2.4914 2.5502 3.4412 2.0146 3.094 1.4258 -0.3541 -2.8957 -2.6017 -4.5663 3.4237 -5.8523 -4.8132 -5.42 4.2437 3.5751 -0.7468 -4.2365 -2.7309 1.3486 1.0291 -3.0253 4.7991 0.6814 0.4935 1.5331 0.2396 -0.4215 -0.1726 -0.625 2.204 -0.9182 1.4881 0.0677 -0.6388 -2.0124 -1.9997 3.6435 1.6468 0.4059 -0.3356 -1.1398 2.029 -0.1731 -1.1214 -1.8553 -0.242 -2.8597 0.282 0.1906 1.2484 -0.914 1.2808 0.4708 0.3259 -0.5642 0.8104 0.2216 -1.3095 -0.6083 1.4988 0.7709 0.0899 -1.3503 -0.1983 -0.3489 -1.1058 -0.0786 -0.9313 0.2192 -1.8489 -2.3799 2.5702 1.3004 -0.3541 -1.312 -2.4 -0.919 -1.7119 -1.3753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051822800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.4739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18049716622874145689 11578080 2 17630866240790862089 11582403 64 16886897310447155437 12553582 1 18266188227073889266 12596599 1 17988939833374867991 12788726 201 17689434880139314897 13149001 5 17979386323270606084 13533116 47 18200877400547430007 13911987 19 18189917421212464036 17138139 8 16909724335828521359 17492 54 18262248806198326470 17818456 19 17631181779891493433 1813 80 17916323683150679404 20291156 8 18200316489701304126 20645477 70 18337944710013984797 21452121 199 18046048385838299490 21731516 1 18127128567792898782 22182313 1 17824831289463578883 2255824 54 18271248342878275516 23598291 2 18130803230269093081 23728640 28 16681189211564659274 238 59 18337666533292666791 2748010 2 17972898125996829451 283562 15 18267593416747691808 2871803 45 18336829701637978078 3323516 105 18333168379995063999 352729 6 17765443432158136216 4340502 62 17982444103577520433 463206 1 18335421214611570155 495365 180 18193540380455792393 59682541 52 18121186893879169767 6443956 14 18410017602303798013 81228 2 17759516677932118160 8272917 22 18341615979302523789 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.22 6.75 4.47 1.25 7.33 0.99 -0.02 -2.19 2.49 -5.41 -0.89 0.93 -0.26 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 921.844 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 5 15 25 26 24 27 18 28 6 17 19 22 14 21 3 23 4 11 16 10 9 7 8 1 13 20 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.28 10 0.14 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.11 16 0.14 17 -0.11 18 0.09 19 -0.15 2 -0.52 20 0.22 21 -0.15 22 0.49 23 0.27 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.52 31 0.15 32 0.15 4 0.03 5 -0.57 6 0.96 7 -0.56 8 -0.15 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 7 acceptor 3 4 5 10 cation 5 1 18 19 20 21 rings 5 4 5 8 9 10 rings 6 8 9 11 12 13 14 rings 22 0 0 0 1 1 0 0 1 2