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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 10.3629 0.9203 0.7484 5.8249 -10.432 3.7806 -3.1259 5.4683 -3.0597 -4.2599 3.1215 0.2746 2.4951 2.0809 1.2383 -0.9245 1.696 -1.9174 5.1081 -4.3669 -5.0721 6.7171 -6.4442 6.8985 7.7673 -7.011 -7.2175 8.1299 8.9988 -8.3508 -8.5575 -9.1242 9.18 -10.9479 3.8985 -0.0901 2.2297 3.2105 2.5037 1.5299 0.7529 -0.5899 -1.4271 2.5733 1.2473 3.2306 -1.4958 -2.3025 0.5244 -4.6172 4.7524 6.0885 7.7043 -6.4323 -6.7979 8.2717 9.8176 -8.7269 -9.1553 -12.0006 -10.9222 -10.4437 -3.1375 1.7697 4.3627 1.4399 -1.5314 0.9692 0.4101 -0.5687 -0.7438 -1.3097 2.1978 1.6957 2.0371 2.6081 1.1744 0.7673 4.0848 1.3027 0.6798 0.6147 -0.4903 -1.2243 -0.7551 -2.4787 -0.6164 -0.277 -1.4939 -3.1252 -1.2629 -0.5379 -1.755 -1.277 -2.5173 -1.0123 2.9702 2.6898 3.025 1.5982 2.4477 0.1428 1.1588 -0.2289 0.6431 4.7212 4.3429 0.2585 1.3537 2.2895 5.3066 1.4924 -1.0736 -2.9633 0.3514 0.2921 -1.8737 -4.1016 -0.791 -0.1393 -2.3304 -1.3081 0.0826 -1.4519 0.1806 -0.6559 -1.6274 0.9236 0.5751 -0.0465 -0.6821 -0.2376 -1.3661 -1.302 0.3516 0.6169 1.7385 -0.704 1.6813 0.4691 -0.6141 -0.5613 0.2771 -0.1623 -0.5681 -0.1306 -0.2753 -0.7133 0.5574 0.9061 -1.1707 -0.6079 0.6629 1.1924 -0.8845 0.297 0.0803 1.8001 0.408 0.9 2.1345 2.444 -1.7045 1.4469 2.6637 0.1518 1.4363 -0.7692 0.3487 -0.5196 -1.5709 -0.2823 -1.5604 0.4174 -0.754 -1.2522 1.0344 1.6297 -2.0993 -1.0615 1.1981 2.1284 -1.5861 1.8585 1.8157 2.6673 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C8100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.6278 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.881 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 18412267263845671483 10625338 86 12607406567856964835 10930396 42 14476957879212972059 11135609 201 10303815363131250048 11411753 29 18259977176062570405 11421887 45 8502070922305544230 11456790 92 17561088033858381875 11607047 141 18336269036829327909 11607047 191 11527942349466701236 11607047 74 18042693986970208180 11672396 167 18341325700292002007 11761917 87 18261685843644846563 12013929 2 18186796986360386813 12047536 79 14116974413197842156 12144603 126 17775285023636755816 12539745 222 18131071480851946689 12838862 33 13686301262697468161 13150687 139 11674876650769602752 13248334 5 18122341548081530804 13383665 225 14852433352183163983 14202775 3 18262521515917783259 14359421 15 17895189957706645450 14675020 138 15698008452301514085 15152005 77 18131063788871390766 15320294 125 17561079215630978101 15419008 145 17704078365815426025 15538507 64 17560252298449580601 15685185 35 9295281738669627209 1754911 235 11891334244284606410 19301679 30 17346329142009194724 20105231 36 18113337535950116259 2026 5 18337951191072817442 20766409 102 10809613798102258239 20771845 65 18343020008692007512 20982279 24 17749966548309860547 21130935 74 18055630862108821091 21344244 181 18260546740855789226 22899556 105 17969499300329679386 22899556 56 17273986731152175073 23569917 315 18264207097397858615 25242607 90 18342727525560291514 25269216 80 17095239194701225789 255183 451 18333448755455489788 2835820 83 18341332185560938238 2851757 41 18341615863840021670 3918712 181 9223227443018974422 437795 160 13829842552985091445 439807 62 18413670223386987726 4403749 210 10591747818687350997 44389302 135 17704354351049030750 5372103 7 9439400237927638334 54039377 194 18410575076073144333 54583773 228 11025805314835876257 5719381 82 18408601440386662146 57527295 17 17314222255516626824 6057620 51 12396287163566091149 6201320 215 17774729667876884161 9937071 3 18409165527946981706 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.05 39.17 3.88 1.35 24.29 2.45 -0.21 -46.93 -8.87 -8.84 1.3 1.69 0.37 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1371.292 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 21 15 17 34 23 43 6 39 36 47 22 51 49 30 10 38 28 53 45 54 27 13 29 31 40 46 8 44 14 42 41 3 33 20 12 32 55 48 9 50 7 19 52 4 37 24 5 35 25 2 11 16 26 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.19 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 33 rings 6 23 26 27 30 31 32 rings 34 3 3 0 0 0 0 0 1 3