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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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -6.0041 1.9574 -2.9479 1.7116 -2.6219 -4.7285 5.7499 -5.4203 -6.9381 -6.6829 -0.8091 0.2234 1.6792 2.1231 -2.0556 -0.4232 -0.2225 -1.4472 1.1624 3.6579 2.008 -1.1774 3.4949 3.9869 -2.8789 -2.4231 4.5218 4.0576 4.6534 -4.0304 4.7231 5.1005 0.3122 2.2801 0.2852 -0.9331 -0.9034 -0.173 -0.9213 1.0246 1.4148 1.7728 -1.5726 -1.9206 -0.3069 3.6512 4.0855 -2.8918 -1.8979 -3.2143 4.3621 4.3112 5.5932 -3.6436 3.8012 1.0939 4.8788 -3.6438 -4.7324 4.9999 -5.9976 -7.8294 1.9626 -0.4051 -2.0003 1.7239 0.0115 1.2077 2.9017 2.5675 0.7388 2.9547 -0.7841 -1.9637 -1.6117 -0.2626 -1.3729 -3.1004 0.4452 -2.4084 0.8927 0.0034 -1.645 -0.3821 -1.3791 -0.1273 -0.3331 -3.4068 -1.0184 1.3573 0.8131 0.2574 2.2957 2.0679 -2.3384 -2.4111 -3.7161 -3.7829 1.3028 0.2677 -1.9051 1.5355 -0.9162 -2.6237 -1.2282 0.4187 -0.0181 -1.3237 -2.235 -4.0466 -4.0653 -2.8926 -2.0523 -0.9779 -0.8143 -2.4603 1.5625 2.4603 0.6972 0.747 -0.5338 3.2377 3.1399 0.9369 -0.0482 2.2958 0.9077 -0.5045 -1.8674 -0.7056 -1.4421 1.3333 0.4469 -0.9467 0.7436 0.74 0.3108 0.933 -0.0091 -0.0702 0.0256 -0.9678 0.5147 0.7083 -1.1966 2.1898 -1.4618 -0.7761 -0.7149 -1.5799 1.493 1.2716 -1.4647 0.0709 0.5902 -0.8196 1.7709 0.7654 -0.629 0.6237 0.1217 -1.0545 -1.7891 1.3933 -1.7546 -1.6256 2.7623 2.2123 2.7429 -2.5463 -1.1139 -0.8254 -2.2805 -2.1341 1.1734 2.5687 1.3653 0.4096 2.309 -0.6518 -2.5195 0.9648 0.3428 1.0487 1.8822 0.8051 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0189A11500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.6125 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.26 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18129386067634561456 10675989 125 18270965631040557200 11578080 2 18411147951907380158 117089 54 7997154386134733168 11796584 16 14117503342852313077 1200032 147 18187661201782556508 12422481 6 17458623368022871701 12623949 98 13046223806122872449 12788726 201 17988645138441257065 12895836 83 18411701019299022573 12895837 130 18117569637182096396 13224815 77 17531801493527566414 13540713 5 18264745775282756435 13726171 33 18265626544489482056 13782708 43 12829477117552013784 13944108 23 17837495146454569849 14294032 229 18271812380349933547 14790565 3 18341334384045759609 15163728 17 18335704974679089862 15183329 4 15626221282890680489 15188451 53 10015591570921894548 15238133 3 17749112162305861938 15324884 4 16628263575412291162 1601671 61 18335981961409532297 18222031 100 12103846769543128520 19377110 9 15864356890914479571 20715895 44 18270955756762647634 21033648 29 18338231691123120216 22149856 69 16299245518965446193 22393880 68 17987240109184502638 23559900 14 18131635565504843870 23569914 152 16841940182657959740 249057 3 18340207397854777350 27425 322 18041000673857226562 2838139 119 18335690603860857725 3388396 114 17042888460921893757 3472631 163 18409167727012259764 392239 28 14851892477971344141 4058900 60 18197787609532916155 439807 62 11239706497321435461 463206 1 9583220757114792061 5104073 3 17603861243390930584 57724786 102 18113334228561053748 59682541 52 16702019717251529525 633830 44 17895186740744062810 7808743 9 18337105760676414597 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 13.62 3.4 1.72 12.81 0.32 0.24 -14.5 -2.47 2.09 -1 -0.88 0.12 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1298.209 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 17 16 7 14 28 25 15 12 4 24 31 33 13 32 29 11 27 10 23 21 19 26 20 30 5 18 2 3 9 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings 32 8 8 0 0 0 0 0 1 6