23056 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 42 43 44 45 46 47 48 8 8 8 7 6 6 6 6 6 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 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 6 12 12 13 38 9 10 11 6 7 8 26 9 27 10 28 29 11 30 31 32 33 34 35 36 37 13 14 15 16 18 17 19 20 39 21 40 22 41 23 42 24 43 25 44 24 45 25 46 47 48 1 1 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 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 6 1 5 9 27 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 42 43 44 45 46 47 48 -0.7763 -0.4396 1.9884 -4.1305 -2.8198 -2.1029 -4.227 -2.9818 -2.8826 -4.9548 -3.7758 -0.035 1.3776 1.3472 2.2243 0.8544 3.3072 1.8143 1.8615 0.8268 4.0762 1.7868 2.6305 1.293 3.7379 -2.2598 -2.051 -4.7914 -4.1639 -2.0041 -3.5113 -2.3012 -3.1437 -5.2291 -5.9038 -4.6873 -3.1932 2.1822 0.5139 3.6144 2.2033 1.0208 0.4484 4.9424 2.1494 2.3705 1.273 4.3381 0.5761 0.7224 -0.1693 -0.3664 1.1482 1.0637 1.7057 -0.2754 0.1172 0.7984 -1.1303 0.4483 -0.0548 -1.4371 0.9841 -1.546 0.5458 -2.516 2.306 -2.8052 1.4892 -3.7752 3.2493 -3.9197 2.8408 1.7698 2.0708 1.7527 2.7269 -0.7294 -0.2402 -0.7612 0.6436 1.3741 0.4524 -1.514 -2.0182 0.7215 -0.6912 -0.493 -2.4478 2.6626 -2.9168 1.1723 -4.6436 4.3026 -4.9 3.5757 0.0902 2.3605 2.2311 0.5511 -1.1044 0.2554 -0.847 -1.6656 1.1858 0.1593 -0.6647 1.2357 0.9347 0.277 0.1848 -1.0026 -0.5372 0.9912 0.2684 -1.602 -1.2186 0.3917 -0.4132 -0.9049 -1.1566 -1.8107 0.6907 -1.7859 -0.4531 -1.8564 -2.6253 1.4912 2.1127 1.0521 -0.2692 -1.1399 -0.3883 2.5702 -1.5768 -0.5838 2.0011 0.8528 -2.6139 -1.7921 0.934 -0.3611 -1.3722 -1.685 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005A1000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.9991 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.534 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18042707158732337485 10871710 139 16098288164454687380 10930396 42 18337656548780691602 11421498 54 17916606292098944169 11488393 25 18267328506832458482 11578080 2 16953417566110752608 116883 192 17618776964524910476 12035759 4 18130518431071734190 121448 382 17985542496899825576 12422481 6 17835480927283660258 12553582 1 17692547614832655647 12592029 89 18408609171079309874 12730499 353 18261968409263694729 12788726 201 17399788797310574650 13004483 165 17326880786436278434 13009979 54 17557150497534601154 133893 2 18196394532104731594 13681431 1 18122347878582418490 14022347 108 16200433559558447393 14251751 93 18268430324551074310 14251757 17 17630634360022479774 14713325 29 17402333067338528972 14863182 85 17345459397825243278 14955137 171 18262784195752602938 15163728 17 17751104533352580740 151778 21 18412826867824493815 15463212 79 17975120260972651824 15502722 9 18409169874490600094 15849732 13 18335128796859146512 17818456 19 17127051201514403073 17980427 23 17973124462378800552 17980427 26 17023724832574837712 1813 80 17838902529521668126 18681886 176 18339350959727025960 20197701 30 18340485660021526278 20600515 1 17177395631020532056 21304303 282 17619593184758152996 21421566 26 16760318916354264342 21524375 3 18115871969970043128 21756936 100 16808705558645268908 22393880 68 18413671326645021973 2255824 54 18340768148035993150 23114952 82 18262800653455571925 23419403 2 17406050318177784382 23557571 272 16806188651652666347 23559900 14 18267574715942756643 238 59 18338814372060996088 26353 1 17763476010665819198 2637199 183 18337958999238335916 298252 57 18263085573344259304 3060560 45 18410011061442912324 340366 18 17692256235909371329 3729539 64 18193867910751564174 404807 78 17538270032357169567 4280585 95 17907299849778225126 44802255 64 17609250019246912764 458136 41 18339934787089068331 46194498 28 18261954033981612389 469060 322 15940603761450945494 5262128 65 18119811313604383585 6669772 16 18340217379506297814 81228 2 17259053524878562938 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.9 7.83 4.12 1.68 7.76 3.12 0.41 -4.87 -2.05 -4.97 -1.26 -0.11 0.17 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1080.059 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 27 30 45 25 52 44 22 39 14 42 34 12 37 49 17 8 6 5 15 23 10 19 11 26 43 33 53 7 16 29 31 46 3 18 40 47 2 41 36 9 32 28 20 24 35 51 48 50 4 38 54 21 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.43 10 0.27 11 0.27 12 0.66 13 0.63 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.68 38 0.4 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 6 0.28 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings 8 4 5 6 7 8 9 10 11 rings 25 1 0 1 0 0 0 0 1 1