71906 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 25 25 26 26 26 28 28 28 5 19 9 19 21 27 6 7 10 9 11 16 8 15 29 12 14 30 13 21 13 31 32 12 33 34 35 36 37 38 17 20 22 18 39 40 41 42 43 18 25 44 45 24 46 23 47 48 26 49 50 51 27 52 53 28 55 56 27 54 57 58 59 60 61 62 1 1 1 1 2 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 1 1 1 1 1 1 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 5 1 6 7 10 1 1 6 5 9 11 16 1 1 7 5 8 15 29 1 1 8 7 14 12 30 2 1 9 2 6 13 21 1 1 14 8 20 17 22 2 1 19 1 2 24 46 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -0.985 -3.1934 -3.9144 6.4746 -0.9781 -1.6693 0.5053 1.2625 -3.0899 -1.8792 -0.9836 0.5257 -3.2987 2.7942 1.2016 -1.6467 3.4182 2.6584 -2.2044 3.4965 -4.1669 3.0111 5.0128 -2.7963 4.5893 -5.5745 5.4304 -4.0001 0.5653 1.2281 -1.8303 -1.6163 -1.1108 -1.4376 0.6595 0.9688 -3.7336 -3.9655 0.69 1.1529 -0.6433 -2.2854 -1.9546 2.7092 3.1173 -1.9043 3.1445 3.227 4.0605 2.4214 2.7408 5.423 5.4439 4.9928 -2.029 -3.0928 -5.8672 -5.6652 -6.2569 -3.7423 -4.8216 -4.3677 -1.3509 -0.587 2.5536 -1.0449 -0.2817 0.9768 -0.0075 0.4478 0.3817 -0.6844 1.3659 1.6025 -0.277 0.7371 -1.2411 2.2111 -0.4382 -0.9442 -1.6156 0.9092 1.368 2.0201 0.8199 -2.9496 -1.0098 0.839 -0.4732 -3.3276 0.7835 -0.4083 -1.7548 -0.1369 0.5968 2.2729 2.541 1.7593 0.4157 -1.1431 -1.5536 -2.0889 2.4266 2.0982 3.1287 -0.192 -1.8534 -1.7449 0.129 1.8697 2.1349 2.0208 2.9192 0.8483 1.6525 -1.849 -3.7294 -2.9359 0.4322 0.0743 1.6579 -3.366 -2.6163 -4.3165 0.2646 0.9849 0.4814 0.9679 -0.7067 -0.1316 -1.0327 0.2602 -0.0524 -1.8864 1.1913 0.9951 -1.4316 0.0031 -1.6319 -1.0806 -0.76 -1.9628 0.956 1.3819 0.2725 -0.8317 1.3093 0.5196 -0.4329 0.3288 0.6614 1.3634 -1.7868 0.9525 -2.1085 -2.7987 1.9602 1.6082 0.4478 1.9849 -2.1618 -1.3874 -2.5495 -0.9369 -1.4569 -1.9608 -0.5696 -2.7597 -2.3703 2.0026 2.0715 1.8372 -1.1274 -1.7535 -0.2683 2.3249 0.7446 -0.9896 0.5984 -0.5318 -0.6416 1.1037 0.5759 2.4267 1.2317 1.0711 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000118E200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.9982 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.793 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18059847377568927768 10319926 262 18410576180465685322 10906281 52 17988095421197639080 11405975 8 18333734645378284344 11796584 16 18260829268168188538 12035758 1 18341630208903267531 12293681 4 18342182137295809177 12553582 1 14490186137749906662 12633257 1 18187363225135299724 13140716 1 18336548316866097381 13224815 77 17703794747180191132 13402501 40 18059852827260375568 13583140 156 18060136578511588002 13675066 3 18201721764735986188 14178342 30 18333737918017107647 14341114 176 18334012783561161768 14420673 8 18263361392018359354 15042514 8 18261114114746532347 15238133 3 18336557005806775860 15375358 24 18060419092859672228 15537594 2 17022897918210774674 15788980 27 18202278109145835272 15840311 113 16270262353744367937 16945 1 18259988150167247485 16988056 13 11156497517845200978 17349148 13 18272083890490574268 17492 89 18116436023666814602 1813 80 17461166723344331327 200 152 16702293538295695077 20600515 1 18335711528388032637 20715895 44 17701819882289101689 22122407 14 16559037099055684985 22182313 1 17845954973100456646 23402539 116 18341603798363666324 23419403 2 17539388239796912157 23557571 272 18339095881155176951 23559900 14 18340221691247488958 26918003 58 18413106156583619066 312423 11 17677057974298397182 3380486 145 17560804385411668235 34934 24 17489581221345444413 4015057 19 17774138189516286169 4073 2 18410854378593235506 4340502 62 18337399240767225619 5104073 3 18339924913138674984 57527293 21 18266194987484080555 59755656 520 18187075132136173455 7226269 152 18272083838603145360 9709674 26 18273220776559633582 9981440 41 17988923323652320863 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.75 11.2 2.58 1.63 8.31 0.98 0.39 1.26 -3.68 -3.05 -0.71 0.35 0.36 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.916 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.56 14 0.14 17 -0.28 18 0.14 19 0.56 2 -0.56 21 0.45 23 0.06 25 -0.14 26 0.06 27 0.49 3 -0.57 4 -0.57 5 0.28 54 0.15 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 6 14 17 20 23 25 27 rings 6 5 6 7 8 11 12 rings 6 7 8 14 15 17 18 rings 8 1 2 5 6 9 10 13 19 rings 28 7 6 1 0 0 0 0 1 10