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-1.6509 1.3587 -0.413 0.6846 2.0945 0.3228 1.5766 3.1689 0.9022 0.0863 -0.6575 0.4567 -0.978 -2.1077 -2.5686 -1.6987 1.73 1.1526 -2.6131 -2.5663 2.246 -1.436 -2.1077 -1.5861 -1.4422 -2.643 -1.3868 1.2101 0.4043 3.0737 -0.0803 2.1485 3.1565 3.9382 3.4269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0013886C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.999 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15554441895443663000 10554248 39 9223232966922046800 10622 236 17980189013698087655 10674148 151 17458058240252668097 10928967 22 18114728439138217290 11036077 4 18272932743621665815 11387372 6 17821736061163152779 11524674 6 18131627885396177559 12107183 9 18342179972457984536 12128747 34 16773251569524909724 12596602 18 17988637558113636016 12633257 1 18341056306419633869 12895837 130 10737275823428112247 13103583 49 18343587368890272612 13583140 156 15554450729505725014 13690498 29 17530958056202789860 13726171 33 12902089969610091015 13911987 19 11023826133444339605 13941219 33 18333733511353826952 14279260 333 17386554758011222802 14767858 380 8790882969311899976 14840074 17 18114183038014777203 14856354 85 18411986874799451845 14950920 106 17916863642164971440 15183329 4 18410572894931754786 15320295 40 16917341516437228521 15537594 2 18040147427222621914 15799311 1 18336555958293470718 16112460 7 18271809068634665232 17780758 139 17917708024029353200 19438510 23 15912227321318222171 21150785 3 13262686928637398380 21403212 168 18272090457848900397 22907989 373 11820367431139637515 22950370 63 18262235629296703980 23522609 53 18193019160215092284 312425 54 18272645783913494760 335507 130 17822013121361401764 437815 12 16877952667586201121 484985 159 18410283697339920245 5104073 3 18059847428823977744 513202 73 18113898200189476044 563151 74 16415207745369521863 59755656 520 18272368681303383047 6371009 1 10663817490320579154 6898599 12 10810158072952086303 999808 66 17530971258699875761 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.24 18.69 2.78 2.22 28.5 2.21 -0.67 5.51 -6.15 -2.43 0.53 -1.77 -0.67 -2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.348 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 3 71 22 78 35 1 77 80 36 68 16 74 67 95 56 40 83 58 61 30 53 75 52 89 42 24 32 66 73 97 76 87 33 28 88 17 45 63 49 62 50 98 96 48 37 29 72 31 79 44 82 5 69 11 65 27 84 34 81 25 94 90 51 39 60 93 23 38 55 15 70 43 21 91 7 19 46 4 8 26 92 41 99 10 86 14 47 54 6 59 20 18 9 64 85 13 12 57 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 1.33 10 -0.69 11 0.27 12 0.27 13 0.3 14 0.3 15 0.41 16 0.57 17 -0.14 18 0.42 19 -0.15 2 -0.57 20 -0.15 21 0.2 22 0.08 23 0.08 24 -0.15 25 0.11 26 0.08 27 -0.15 28 0.56 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 4 -0.36 45 0.15 46 0.15 47 0.15 5 -0.65 51 0.15 54 0.15 55 0.15 56 0.15 6 -0.65 7 -0.36 8 -0.81 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 3 4 22 23 28 rings 6 17 19 20 22 23 24 rings 6 21 26 27 29 30 31 rings 6 8 9 11 12 13 14 rings 32 0 0 0 0 0 0 0 1 1