11485656 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 45 46 9 8 7 7 7 7 7 6 6 6 6 6 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 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 23 23 23 24 25 26 26 27 28 28 28 25 22 4 10 34 12 18 22 37 12 38 39 21 22 41 9 10 12 11 13 14 15 16 17 29 17 30 19 31 20 32 33 19 20 35 36 24 25 24 26 28 40 27 27 42 43 44 45 46 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 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 43 44 45 46 5.9726 2.4172 -6.707 -5.7905 1.4605 -3.4517 3.7509 -4.8525 -4.045 -6.2085 -2.6343 -4.6635 -4.6396 -6.8211 -2.1798 -1.7177 -6.0041 0.0967 -0.8162 -0.354 5.0551 2.5364 6.506 5.2214 6.1374 7.6062 7.422 6.7033 -4.0418 -7.8811 -2.8776 -2.0532 -6.4407 -7.663 -0.4791 0.2874 1.7118 -2.5937 -3.3444 4.4177 3.6983 8.613 8.2785 6.0069 6.5383 7.7159 -2.2756 0.9152 1.0095 1.189 -1.098 0.7257 -0.818 0.2751 -0.2788 0.4645 -0.4883 0.7412 -0.6229 0.1284 -1.6971 0.5165 -0.4219 -0.8949 -1.9002 0.3136 -0.2773 -0.2128 1.5387 1.0029 -1.0366 0.7871 -0.5006 2.9157 -1.0541 0.2851 -2.4914 1.4645 -0.6978 1.2816 -2.8466 1.1396 -2.0031 0.3885 1.068 1.6396 -1.7611 1.1908 -1.0864 3.6169 2.924 3.2856 -1.0519 0.581 -1.1999 -2.1656 -0.141 -2.2237 -0.2474 -0.2889 0.7184 -0.0475 0.4974 -1.6077 1.9388 1.1617 -0.0345 0.8158 2.1546 0.0719 -0.2469 0.6033 -0.1539 0.1136 0.4402 0.3485 -0.5672 0.0282 -0.4757 0.9786 2.7394 1.3275 -0.2892 1.2304 3.1113 -1.3919 -0.6619 0.8752 -0.5308 -1.8059 -3.1739 0.6869 -0.6244 0.0951 -0.7961 0.5064 2.0608 0.7855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AF41D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.3094 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.887 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967252035578906192 10066227 112 18411980282473103240 10299344 5 16630809902280731868 10319926 262 17022904592152102209 10554248 39 17846503630162138374 10835480 77 18201153369223242712 11135926 11 18202003200668302967 11315181 36 14692569927560537579 12082328 90 17561084713721996127 12236239 1 16988843869654968083 13403585 85 17240765082160454909 13533116 47 17632300030540572466 13668630 136 12031792474319756016 13911987 19 18342447120288809631 14068700 675 15769775753979190400 14598715 104 17968082127707845181 14856354 85 15339115763016406845 14933364 13 17458347437774852678 15119646 104 16845297094815603534 15183329 4 17704349966123959934 15276724 80 17988925552782877040 15419008 47 18113334215281474772 15461852 350 17968093158091066551 1577012 14 17132119039173367794 15849732 13 18187087260369469606 20157964 124 18201722852011617086 20281389 69 18334858329234807688 21033648 29 18113330925103487897 21150785 3 17346595296246483151 21792961 116 18261111821265793978 21859007 373 18040987415520310652 23081809 10 16989127543539078226 23198884 109 16989123162851634871 23522609 53 16701199567486981288 23559900 14 17988635363021532992 23576562 1 18266166400815106045 2838139 119 17988925569661591624 328310 630 18059862812911600312 397830 11 18043824288579199106 4073 2 18337677546232775674 4169191 19 18200597020323728312 504579 68 17775010115875972788 504843 32 18201718521651700111 54039377 194 16630234923247599999 58902169 19 16845573132353440060 59755656 520 18202566185561704687 6669772 16 18340211791179949879 6898599 12 17701253874935657414 9953998 17 18260840315314450987 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.18 24.5 1.77 1.57 21.51 0.2 -0.31 7.4 -0.42 3.34 -0.05 -3.89 0.36 2.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1199.316 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 11 8 16 12 9 4 7 6 14 10 13 2 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 -0.15 12 0.37 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 0.69 23 -0.14 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 0.14 29 0.15 3 0.3 30 0.15 31 0.15 32 0.15 33 0.15 34 0.27 35 0.15 36 0.15 37 0.37 38 0.4 39 0.4 4 -0.71 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.55 6 -0.88 7 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 1 7 donor 3 4 6 12 cation 5 3 4 8 10 12 rings 6 11 15 16 18 19 20 rings 6 21 23 24 25 26 27 rings 6 8 9 10 13 14 17 rings 28 0 0 0 0 0 0 0 1 21