16330874 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 17 16 16 8 8 8 7 7 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 2 2 3 3 3 3 4 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 23 12 13 5 6 8 21 15 9 15 30 38 39 10 11 25 12 26 27 13 14 28 29 16 18 31 17 19 32 20 22 19 33 34 21 35 23 24 36 24 37 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 9 7 10 11 25 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 4.8149 -4.4727 5.1945 0.1468 5.6704 5.9487 -1.1407 4.9945 -2.3781 -2.5403 -3.5445 -2.8458 -4.4822 -3.6762 0.066 -5.5275 1.2404 -4.7143 -5.6413 2.5107 3.6249 1.0844 3.4688 2.1985 -2.3105 -3.3372 -1.6219 -2.0839 -2.8503 -1.1665 -2.9586 -6.2705 -4.7969 -6.4539 2.6084 0.1195 2.0605 5.1365 5.336 2.3488 -1.3854 -0.5494 -1.463 -0.8085 0.3247 -0.3392 -2.069 -0.9921 -2.3238 -0.0422 -2.1453 -0.1243 0.9922 -0.632 0.8141 0.0894 1.9188 1.8291 -0.4753 0.2095 1.3393 1.4593 2.0242 -1.2479 -2.9147 -2.9163 -1.5313 -3.1196 0.2738 1.0797 0.7672 2.7072 2.5465 -1.4507 1.8314 3.0005 -2.9131 -2.153 -1.2745 -1.9036 0.113 1.7284 -1.2426 1.0051 0.1938 0.8924 0.5649 -0.1739 0.4096 -1.6521 -0.6347 1.3583 0.822 -0.6985 0.3115 1.2807 0.251 0.4264 -0.0584 -0.2879 -0.658 -0.7728 1.6315 0.2979 -0.0743 -2.1436 -2.151 -0.6145 2.1717 -1.4927 2.0228 0.1849 0.8924 -0.3679 -1.2307 0.3244 1.8576 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F9307A00000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.7715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18267020737827902718 10906281 52 17968668228542059984 11089746 13 18342171176628868920 11405975 8 18335986453702646666 11796584 16 17703790319190741670 12236239 1 18411697682093498995 12616971 3 18186238446357300592 13073987 5 18188777282982522138 13177829 73 18412262809426820145 13583140 156 16702295784742854290 13782708 43 16226052197222425211 14341114 176 11891330941459893919 14347332 77 18058161903321499543 14848160 23 15698281101225646414 15064981 113 17774724143398986981 15081414 286 17313671550641385484 15183329 4 18409167701316218014 15420108 30 17403183595312155224 15788980 27 18202004347587542422 17818456 19 18200601297973589232 18186145 218 17458620168129726354 19489759 90 17275385387224580121 20511986 3 18271511066370227930 20612939 158 18186802504322646132 21033648 144 17968372463196189158 21033648 29 16008738134902591245 21033650 10 16486154815362272393 21315759 148 13190343443858731896 23198884 109 18060135427866332933 23402539 116 18202842141220154985 23402655 69 18336831982450195884 23559900 14 17274808186585625371 24771293 8 18338230588034423656 268830 7 17968373545897413752 2838139 119 18260546685216619957 3004659 81 18343866598221560294 3459 83 18339077086436467622 34797466 226 16558753472464070352 3610482 184 18267883811785985989 4169191 19 17824823584593670900 474 4 18187364329115825419 497634 4 17968657250242038151 5104073 3 17895759620466648648 5283173 99 17346876732647746417 543358 83 18261396672049687608 559249 180 18201435857179407735 57724786 102 17385734633293985612 59755656 520 17894914031969624859 6328613 192 18334585672095637284 633830 44 18040997379606858594 90127 26 15864063316730215476 9981440 41 17329140785369061968 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 475.91 15.26 2.44 1.49 6.41 0.03 -0.2 2.96 -1.91 -0.73 -0.43 -0.58 -0.24 -2.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 989.605 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 8 41 57 10 74 22 66 28 29 69 62 54 24 49 30 55 63 46 3 21 52 56 37 68 61 76 38 32 45 15 2 65 16 44 60 75 31 71 48 40 47 73 59 53 64 33 36 5 67 58 11 42 13 27 50 72 43 20 51 34 25 26 12 6 17 39 14 35 4 70 9 7 1 19 23 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 11 -0.14 12 0.23 13 0.1 14 -0.15 15 0.54 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.01 22 -0.15 23 0.18 24 -0.15 3 1.45 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.42 39 0.42 4 -0.57 5 -0.65 6 -0.65 7 -0.73 8 -0.98 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 11 13 14 16 18 19 rings 6 17 20 21 22 23 24 rings 6 2 9 10 11 12 13 rings 24 1 0 1 0 0 0 0 1 2