14373 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 8 7 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 9 3 4 5 8 9 19 6 20 21 7 22 23 7 24 25 26 27 10 28 29 11 12 30 31 13 14 32 33 34 15 35 16 36 17 37 17 38 18 39 40 41 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 3 2 8 9 19 3 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 -0.3752 -2.2154 -1.2549 -3.3456 -1.6312 -3.9815 -2.854 -1.948 -0.1494 -0.9683 1.2458 -1.666 1.6524 2.0833 2.96 3.3909 3.8294 5.2279 -0.8738 -4.0737 -3.0206 -1.0536 -0.9922 -4.7818 -4.4135 -2.6845 -3.1089 -2.7362 -2.4258 -0.1583 -0.5157 -2.463 -0.9512 -2.1064 1.0211 1.7541 3.2929 4.0589 5.6014 5.8865 5.2862 0.3573 -0.6332 0.4252 -0.6158 -1.967 -1.9817 -2.8704 1.792 0.2745 2.954 0.0174 4.2979 0.5142 -0.7094 0.2728 -0.9508 -0.4599 -0.7172 0.3072 0.1705 -0.5176 -2.0679 -2.2481 -1.9279 -2.3722 -3.731 -3.251 1.897 1.8935 2.9096 2.8939 4.4058 5.1133 4.4098 1.112 -1.1027 0.6676 -1.5224 -1.6681 0.0874 -0.7788 -2.0719 -0.0993 0.175 0.8289 0.0387 0.6164 0.1004 0.0595 -0.8656 0.2556 -0.4161 0.116 0.8034 -1.2348 1.2246 -0.8136 0.4163 0.8665 1.1935 0.6074 1.8727 0.9669 -0.8043 -0.1311 1.5433 0.7555 -0.8957 0.8141 -0.9242 -0.48 1.2514 0.8587 0.2649 -0.8799 1.4488 -2.1919 2.181 -1.4526 0.4718 0.5247 1.9585 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000382500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.9206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18131060528890283502 11046707 91 18040430005911170186 11357001 24 18410290281234510961 11578080 2 17605818425665519965 11646440 116 18270975570554989193 12173636 292 18122060905694349213 12251169 10 17346041180977895239 12363563 72 18336833116374504483 12500047 106 18122627150288379092 12532896 13 17908701731018473773 12553582 1 18266759028491460087 12633257 1 17988936599127149691 12788726 201 18261692427059402065 12824470 246 17822280280378613010 13140716 1 18337677511371370449 13294875 104 16973913325988254680 13583140 156 17987215782489816290 136203 1 18338238167796782249 13675066 3 17917701367616144978 14081887 123 18412259510770552658 14178342 30 18263079921093476842 14289901 80 18335143072987592344 14787075 74 17753886418314878456 15653759 3 18273216387271920394 15885798 251 18338524131140638427 16752209 62 18041267812523383375 16945 1 18338806623612953157 17780758 139 18190722169224302506 17844478 74 18131068238414628104 17980427 26 17043155079374547237 18186145 218 12107774225088340775 18219364 16 16917057837745928040 19049666 15 17985836921371907878 19591789 44 16681475724390568052 200 152 15791444933555899502 20361792 2 17240761843154162543 20510252 161 18342178812895903513 20600515 1 18200612370652492249 20671657 53 17095521858962092095 21421861 104 17114391888399370115 21524375 3 17479730520763734461 21650355 55 18410856581494453801 22112679 90 17676786278957049100 22182313 1 17417254217759032116 23366157 5 17614006609290444589 23402539 116 18272362067190643829 23419403 2 17612274813762291501 23493267 7 18126560129367009280 23503958 8 18262231119596997458 23557571 272 18411135831609754096 23559900 14 18270130011083370094 23845131 108 17620208533603347393 3091708 16 8989727448472854873 5902787 121 18191871338731223715 59755656 520 17975124349312214461 6049 1 17845666845709904164 6442390 28 17836662824800268177 7364860 26 17691135146444430261 77188 2 18265894846843674153 81228 2 18340782450709527553 90316 7 18411709794012212441 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 359.58 7.57 3.47 1.2 6.64 3.93 -0.34 -4.72 2.54 -5 0.31 0.6 -0.07 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 743.174 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 209 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 20 16 24 14 6 13 21 10 22 4 15 9 17 5 18 23 11 19 8 3 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 11 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.14 2 -0.81 3 0.33 35 0.15 36 0.15 37 0.15 38 0.15 4 0.27 5 0.27 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 12 hydrophobe 1 2 cation 5 2 4 5 6 7 rings 6 11 13 14 15 16 17 rings 18 1 0 1 0 0 0 0 1 2