62544806 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 10 10 11 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 9 14 13 18 15 19 7 11 22 8 9 8 10 12 9 20 21 14 13 23 17 24 25 16 26 15 27 16 28 29 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 -2.538 3.9699 4.6487 -4.6286 -1.6453 0.7793 -4.1025 -0.5601 -2.7401 1.7396 -5.9695 1.1201 3.0406 -0.8453 3.3814 2.4211 -6.5264 3.5405 4.9144 -4.065 -4.7913 -4.0156 1.4353 -5.9689 -6.6413 0.3895 -0.1846 2.6141 -6.574 -5.9085 -7.5397 4.4081 3.2256 2.7752 4.7869 4.3253 5.9678 2.1328 1.3148 -1.2699 -0.4409 -0.2511 0.1247 -0.1279 0.6029 0.4457 0.9573 -0.9903 -1.1726 0.4926 1.9323 -0.8048 -1.6374 -1.3264 2.6257 -2.6075 -1.0462 0.5531 -1.1164 1.9507 -1.9009 -0.2677 -1.8379 2.784 -2.655 -0.4361 -2.0762 -1.7306 3.1415 3.2054 2.5982 -2.7252 -3.3334 -2.8105 0.9661 -0.9814 -0.2187 -0.569 0.516 0.3481 0.7659 0.5453 0.7259 -0.2268 -0.4715 0.7306 -0.419 0.7763 -0.0367 0.5381 -1.8445 -1.344 0.1993 1.3666 1.2821 -1.0257 -0.5357 0.1394 0.0066 1.1849 0.8605 0.86 -2.4805 -2.35 -1.7533 -1.7687 -0.4695 -2.1273 1.2809 -0.3716 -0.0202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03BA5BA600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.6382 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 18411978083212464583 10912923 1 18131362907504628665 11046707 91 17775565339008784737 11471102 20 18186809080070394568 12236239 1 18343021064503849291 12403260 363 18337112267847462216 12616971 3 18338812117203419465 12916754 54 18335425621004935521 13533116 47 18412262843833836346 13760787 5 18336555966724857393 14251752 14 18338511946851240957 14252887 29 13326856608708630810 14576447 43 18410572851486216258 15183329 4 18341601596305959989 18186145 218 16950577566109795272 18222031 100 18261389984785932882 18681886 176 18412823560889716602 200 152 18410012109324969457 20028762 73 18272084955490360198 20281475 54 18272935999069693921 20554085 129 18125998502712739664 20612939 158 18187090563584227484 20645477 70 18259990370391234186 21054139 6 18412260610319551642 21267235 1 18264787492183350066 21637258 2 17417800760889922727 21709351 56 18261959522564857004 221490 88 18115328746822381874 23402539 116 18342737365224663761 23522609 53 18057071140842967865 23559900 14 18186809101460828952 23622692 118 18340765949017758896 25147074 1 18342189825598570361 2871803 45 18187082840900817403 29717793 49 18412545388373526327 3004659 81 18336256882313959907 312423 11 18340221707978932376 312425 54 13398637195169092959 314194 84 18271529784027906931 3286 77 18130785633882903888 351380 3 17989201582268174319 465052 167 17988924530996976399 474 4 17968672634725188804 495365 180 14923930241791741841 5104073 3 18338809918090630200 57096353 35 18337967752102298317 59682541 52 16588567722526130443 602551 16 16415473878665009119 6327066 14 17608661840398177660 67856867 119 18410577292909791744 7164475 11 18339646633348976736 7471813 234 18413105043929172072 7495541 125 17489864934084369642 76465 3 18202278096250260617 7970288 3 18059846295127289543 960060 61 18410006676455129525 9709674 26 18265067854858742866 9981440 41 17830465234627014888 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 373.16 12.97 2.51 1.2 14.24 0.49 0.38 -7.75 5.82 -2.34 0.24 0.95 0.2 -2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 767.661 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 30 29 13 55 48 19 43 4 37 50 40 45 21 14 22 18 16 38 32 44 36 35 51 39 54 25 1 42 52 57 33 34 15 17 56 26 53 47 5 27 46 6 31 12 23 28 11 10 3 7 24 9 49 20 8 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.15 11 0.27 12 -0.15 13 0.08 14 -0.11 15 0.08 16 -0.15 18 0.28 19 0.28 2 -0.36 22 0.36 23 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 4 -0.9 5 -0.57 6 0.05 7 0.45 8 0.17 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 8 9 14 rings 6 6 10 12 13 15 16 rings 19 0 0 0 0 0 0 0 1 1