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56 57 58 59 60 61 62 -4.6121 1.6732 -5.3373 5.5391 2.1545 -3.35 6.108 5.9825 7.6478 7.5179 8.1697 4.0836 5.692 5.4235 3.5923 1.2765 -0.1464 -2.4505 -1.0655 -0.591 -2.8875 -1.9547 -2.963 -4.5369 -4.8442 -4.9756 -3.554 -5.1123 -5.3657 -5.4925 -5.6214 5.7628 5.6906 8.0607 8.0234 7.8675 7.8526 9.2581 7.9633 3.5756 3.7761 6.263 5.872 4.636 5.842 5.6639 4.3367 3.8232 4.0181 1.7911 -0.6576 0.0812 -2.2832 -1.8901 -3.3537 -3.1744 -4.6457 -3.295 -5.0293 -5.4679 -5.6947 -5.9203 -0.0774 -1.8595 -1.2713 0.6221 -0.0668 -1.3878 1.5712 -0.7744 1.5066 -0.8567 0.0917 0.7147 3.0262 -1.4534 -0.1365 -0.9439 -0.7285 -0.9182 -1.1292 -0.1228 -0.3169 0.0765 -2.6164 -0.7612 0.6324 1.0347 -3.8435 1.5396 2.3488 2.8481 3.2518 1.3161 -1.3921 2.1558 1.8897 -0.6043 -1.8825 0.0742 -0.2348 0.4485 1.7407 3.7146 3.3092 3.1972 -2.4609 -0.9049 -1.5691 -1.1976 0.2113 0.7097 -1.5301 0.1744 0.5322 -2.7534 -2.5638 -3.9599 -3.7807 -4.7449 1.2381 2.6877 3.5496 4.27 1.8812 0.1382 -1.9598 0.1197 1.528 -0.742 -0.8614 -0.0887 -0.8415 -0.0523 -1.0486 0.238 -0.5936 -1.3497 1.3997 0.8808 1.0913 0.2789 0.1193 2.2576 1.4759 2.4525 -1.4434 -1.1707 -0.7815 0.5492 -0.7806 -1.8165 0.837 -1.5215 -0.1953 -1.8713 0.7658 -1.6233 0.1169 0.958 -0.2479 -0.9228 -2.0743 -0.6966 0.4678 -1.2272 0.4495 -0.8252 -1.4549 -2.265 -1.299 1.2899 2.3474 2.0702 -0.8031 3.0566 3.3847 -1.5667 -2.4678 0.2399 -0.7244 -1.3448 -2.8579 1.8655 -2.3256 0.036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00451F3700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.8418 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12829485939514780050 10165383 225 18059858325894323713 10290309 65 14562795630563635306 10369192 42 17530972371334010051 10577160 183 18338223878783629522 10674148 151 15051729756265720635 10763959 59 18114186367506195980 11135926 11 17418100883834326670 11273773 118 18410016520272317115 12082328 90 18187086160947830938 12596602 18 9151174246879604558 12895837 130 18260270758836223189 13540713 4 17201619255286345355 13690498 29 17987226923435132775 13761468 95 18119804716973317925 13782708 43 13398626147985413394 14211702 104 10592044682658249272 14664723 55 18126850396258774025 15183329 4 18131070428974478208 15276724 80 17895749574295478444 15352257 5 11095883757394083836 19377110 9 7853570219208432786 19958102 18 17632295636187252406 20511986 3 18131066057236074838 21033648 29 17313668274003006312 21223535 225 18040713650136665404 21623969 137 10159703478323400360 21756936 100 17749111067616663915 23559900 14 17060327557125215098 25222932 49 14476965554788892140 2838139 119 18186800266502396336 312425 54 9583247166335230812 3663271 9 8574720096309991724 392239 28 10881696671789279073 397830 11 12107786281293467312 4058900 60 18337671914771248603 4394409 98 17275385400057040436 44802255 64 18411421683511879463 484985 159 16486977349662176431 4938544 92 9078851679145706355 50009960 94 15695494828067770292 504579 68 17775294859264480844 5104073 3 11963658994147110472 5364581 5 11963398431440524303 58902169 19 18413672414004801844 6126387 218 18337380562508545306 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.13 22.6 3.19 2.03 39.67 0.51 0.51 11.5 -9.27 -4.08 -1.72 -2.43 -0.22 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.718 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 39 71 43 13 19 55 45 81 76 30 26 51 29 50 14 46 17 6 31 11 72 22 59 35 7 57 3 44 68 58 21 37 42 83 18 15 38 49 8 73 25 79 78 60 27 70 24 63 28 23 12 80 10 4 62 32 67 48 77 40 20 69 66 5 2 65 64 34 74 53 41 75 9 54 16 56 33 36 61 52 82 47 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.2 12 0.27 15 0.3 16 0.54 17 0.09 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 -0.15 23 0.3 24 0.54 25 0.09 26 0.1 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.81 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 17 18 19 20 21 22 rings 6 25 26 28 29 30 31 rings 6 4 7 8 9 10 11 rings 7 1 6 18 21 24 25 26 rings 31 2 0 2 0 0 0 0 1 2