61281867 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 13 13 14 14 15 16 17 17 18 19 19 11 12 14 19 16 19 6 9 25 10 12 7 8 20 8 21 22 23 24 10 26 27 11 28 13 15 17 15 16 29 18 18 30 31 32 33 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 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 -0.41 3.6143 5.3227 -3.8775 -0.9622 -5.1423 -6.0363 -6.4521 -3.3963 -2.1485 -2.0499 0.0205 1.41 3.094 1.7528 4.0695 2.4068 3.7578 5.0268 -5.0893 -6.5576 -5.7502 -6.4453 -7.251 -3.169 -3.2236 -4.1748 -2.8339 1.0044 2.1936 4.5304 5.5085 5.4446 -2.6122 2.271 0.5764 0.6693 -0.2935 1.2814 1.9599 0.6557 -0.331 -0.9914 -2.2643 -1.0501 -0.6619 1.014 0.6916 0.0463 -1.6505 -1.297 1.9862 1.7524 2.8552 1.9543 -0.2233 0.6741 1.3949 0.1485 -1.0886 -2.9857 1.4756 -2.7154 -2.0557 2.4027 2.4762 0.5257 -0.0469 0.0845 0.1738 -0.4748 -0.2688 0.7272 0.112 -0.7893 -0.3574 0.1639 -0.0393 -0.005 -0.0129 -0.0479 0.062 0.0715 0.1059 0.0156 -1.2466 0.4109 1.7719 0.7451 -0.6192 0.2843 -1.7614 -0.9455 0.346 -0.1043 0.0789 0.1586 -0.8764 0.9026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A7164B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.2669 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967255316854864105 100836 57 18410014338223202325 10354089 29 18186804668685411357 10411042 1 17617940232040325098 10493431 412 18334858329424809143 11089746 13 18059849584475573408 12107183 9 18335691694777770362 12236239 1 18131067104791136391 12390115 104 18338813294145796923 12788726 201 17489032561091479081 13167372 99 18270963427901734217 13785724 45 17691122630436009131 13955234 65 18116431432283926851 1420 369 8574712407917812833 14464042 87 17917997135627274017 14790565 3 18411703145487552433 15188451 53 15575010515568030193 15196674 1 18410291436501774143 15475509 35 16009587941453515970 15778101 99 18337112371037239132 16760501 71 18335145344841156013 17834072 32 18410575114854528551 17959699 21 18342174479289719529 20157964 124 18340487773156108847 20621476 66 18335424616678979044 20645477 56 18113894966189716303 21033650 10 14620528787473995875 21236236 1 18410574037662262719 212847 35 18272647926585230160 21421861 104 17822837703321060874 22079108 93 18186523202947637787 23272321 79 18411699890281662951 23402655 69 18272083924549600062 23559900 14 18413668003184762394 23845131 108 18040715853687283075 270888 7 18411980286314753665 2838139 119 18202277001007687453 2916195 48 18410009940582749577 293599 30 18410293609939627855 335352 9 18410293589050652998 3472631 163 18343865528442245181 351380 3 8070023359655214617 3545911 37 18410013238537390780 465052 167 10737293424177223801 474 4 18411700959253967443 5104073 3 18114453565557642466 543358 83 18411980252503349170 59682541 52 16916797210224221813 59755656 520 18333728022776564935 633830 44 18412257324690676215 8272917 22 18271244928585114198 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 373.16 14.01 2.58 0.71 13.07 0.41 0 -11.17 1.1 -0.4 0.37 0.38 0.03 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 802.914 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 13 14 7 2 8 11 3 4 10 9 15 6 5 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 0.05 11 -0.11 12 0.33 13 0.05 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.56 2 -0.36 20 0.1 21 0.1 22 0.1 23 0.1 24 0.1 25 0.36 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.79 5 -0.57 6 0.06 7 -0.2 8 -0.2 9 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 10 11 12 rings 5 2 3 14 16 19 rings 6 13 14 15 16 17 18 rings 19 0 0 0 0 0 0 0 1 1