53308665 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 8 8 7 7 6 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 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 24 45 26 46 6 7 33 11 12 6 8 27 28 29 30 9 10 13 31 32 11 14 12 15 16 17 18 19 20 34 21 35 22 36 23 37 24 38 25 39 22 40 23 41 42 43 26 26 44 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 6.1123 7.8392 -0.6245 -4.7633 1.5447 0.042 -2.0279 2.2529 -2.8807 -2.5443 -4.2609 -3.9376 3.7407 -2.3892 -1.7105 -5.115 -4.4576 4.2506 4.6072 -3.2643 -2.2556 -4.63 -3.632 5.6269 5.9835 6.4934 1.714 2.0064 -0.3572 -0.1221 1.8157 2.0661 -0.248 -1.3278 -0.6296 -6.1894 -5.5331 3.5734 4.2217 -2.8824 -1.6096 -5.3216 -4.0676 6.6472 5.3686 8.2794 -1.3169 -0.2224 -0.2914 0.2702 -0.536 -0.3194 -0.1008 0.5499 -1.2092 1.1933 -0.9742 1.3343 0.3431 -2.5209 2.3252 -2.0738 2.6202 -0.3974 0.8916 -3.6029 3.5998 -3.3785 3.7472 -0.5896 0.6996 -0.0411 -1.5118 -0.5952 -1.1254 0.6193 0.6083 1.5315 -0.9099 -2.7353 2.2446 -1.9241 2.762 -0.8264 1.4687 -4.615 4.4723 -4.2159 4.7374 1.132 -1.6167 0.2274 1.9909 0.1078 -0.1154 0.2337 -1.1944 -1.3738 0.0021 -0.3725 -0.0031 0.1231 0.1167 0.2382 -0.2413 -0.1232 0.1314 0.112 0.3594 0.8252 -1.1869 -0.125 0.2537 -0.0072 0.368 0.946 -1.0658 0.0005 -0.72 -2.1884 -2.0005 -1.9159 0.6325 -0.8277 0.599 -0.2153 0.0503 0.2031 0.4504 1.5599 -2.0232 -0.2175 0.2612 -0.0075 0.4643 -1.8099 2.5413 -0.6338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D6CF900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.2971 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.737 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18411700959386083060 10319926 262 18342728616439546808 10411042 1 18123753317069269679 10595046 47 18334016133767352508 10912923 1 18113057147393928524 11049842 53 18047504177714302806 11056379 131 18412273834602393039 11059845 2 17977370643790183784 11315181 36 18187646933362966756 11545043 162 18202561800378295130 12107183 9 17902507091513983834 12166972 35 17677614335840435303 12236239 1 17894911853687761446 12596602 18 17822012029616782000 12788726 201 18335987570373544827 13583140 156 17846773005857578358 13782708 43 17560519611568343374 14068700 675 18263925604338062303 14565420 104 17408828531333578201 14844126 61 18409171047665889075 14856354 85 18339368568534147086 15183329 4 17530679931748878066 15250474 111 18261103063595707010 15326921 28 17975680710775955441 15876981 60 18335707182218667845 16990350 14 17045152892155846504 16992779 147 16541595219709320041 17780758 139 18335415781266353071 17844677 252 18339367456707030276 17857418 61 18114176462973812762 18927931 339 18341618152592840607 19489759 90 18343865515282925783 20511986 3 17895184481058462832 21033648 29 17346307181698810392 21065198 48 18259985977119497852 2132832 1 18189340232904659269 21792961 116 17418103092723597628 22182313 1 17560537122128455868 23081809 10 17822297898956829820 23522609 53 17823159873218825068 23557571 272 18130804346870698821 23559900 14 18195240238322341801 24771293 8 18131082498713515969 25147074 1 17968672595948911212 335352 9 18339361968334730463 3504750 166 18262502716180867730 3663271 9 18334009498201058160 4409770 3 18408599259007031853 497634 4 18113333137106604582 5104073 3 18272090547421105240 5969126 39 18130499830101119191 6700243 42 17698763416014982909 9981440 41 18121225277622338689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.37 17.27 3.97 1.04 33.64 0.93 0.05 -3.52 2.91 -9.79 0.46 1.67 -0.16 -1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1137.958 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 28 40 34 51 30 6 46 32 21 14 44 39 2 38 47 4 52 29 54 48 37 31 5 65 12 57 45 49 55 13 3 8 18 15 41 17 58 56 23 24 64 63 20 33 19 25 16 60 59 62 35 9 43 26 50 10 36 53 61 11 22 42 7 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.53 11 0.31 12 0.31 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 3 -0.87 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 46 0.45 6 0.37 7 0.1 8 0.14 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 9 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 10 12 15 17 21 23 rings 6 13 18 19 24 25 26 rings 6 4 7 9 10 11 12 rings 6 9 11 14 16 20 22 rings 26 0 0 0 0 0 0 0 1 70