57392628 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 17 8 8 8 8 7 7 7 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 22 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 18 24 15 23 51 23 11 13 14 9 15 41 22 24 10 11 32 12 33 34 35 36 13 37 38 39 40 16 17 18 19 42 20 43 22 21 23 21 44 45 25 26 46 47 48 27 28 29 49 30 50 31 52 31 53 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 7 10 11 32 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 4.1125 2.012 0.931 -1.6624 -3.2574 -2.9497 -0.3012 4.1714 -1.58 -1.7922 -2.7201 -2.0348 -3.1745 -3.5346 0.8604 -2.9052 -4.747 2.0969 -3.4881 -5.3298 -4.7004 3.4087 -2.8321 3.2946 4.0182 3.4921 4.7677 2.4084 4.9596 2.6003 3.8759 -1.5677 -0.9303 -2.6618 -2.4841 -3.6448 -2.2637 -1.1171 -3.2195 -4.1275 -0.2511 -1.952 -5.2729 -6.2757 -5.1714 3.5706 5.0941 3.8768 5.6271 1.3994 -1.2277 5.959 1.7468 -5.143 0.9428 4.2197 -2.5973 -4.2066 1.2092 2.419 1.3668 3.0929 3.8036 2.1151 2.806 1.8439 -0.0325 3.0514 -0.9233 -0.3791 2.2293 -2.1608 -1.6167 -2.5076 2.4825 -3.0895 0.4942 3.7185 -0.8676 -1.4308 -1.6267 -2.7528 -2.9489 -3.5118 3.8529 4.4344 4.4682 1.5675 2.6747 3.3444 2.2336 1.0945 2.3875 1.462 -0.6389 0.2963 -1.8852 -3.4664 4.0034 3.5916 4.5415 -0.8583 -1.2247 -3.2309 -3.1786 -3.5289 -1.5067 0.1245 0.9849 2.1473 1.9667 -0.6676 0.2003 0.6458 0.1673 -1.1703 0.4691 -2.2995 -1.9702 -0.3946 0.6127 0.4748 -0.991 0.5636 0.7476 -0.7182 0.1511 0.8789 1.6547 0.2032 1.3908 -0.2099 -0.1691 -0.6515 -0.5701 -1.0525 -1.0118 0.9586 -1.4178 -1.0906 1.3896 0.6613 -3.2262 -2.4839 -2.7703 -1.9613 -0.1382 0.9134 -1.66 -1.1796 0.3513 2.3481 1.5478 0.6833 0.1715 -0.6974 2.7571 -0.5331 -1.3943 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BBDF400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.4938 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.804 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17409939020670661753 10462674 369 17974044831332824902 10838868 158 18334303063342324586 108634 29 18260544567259140418 11227688 84 18201165347934406740 11828532 37 16954217143515386707 12202916 173 17829585590278993611 12786520 15 17984737513113724583 13402501 40 18192141805701356665 1361 2 17982439697046966303 140371 6 18190463959890663961 14279260 333 17547007425829319470 14659021 117 17692528910914343362 14725015 67 18335128753266512235 15322534 239 17544485154169589550 15351339 4 17541374640064200147 15968369 26 18266156414968870812 17909252 39 18413394228830614978 17974551 9 17917724478471720921 19246450 95 8429458006454285286 19311894 1 17764872394443588779 19315092 285 16054306294878168125 19611394 137 18268420249750424930 1979834 28 17833560367873508811 20775530 9 18336270063093467357 21133410 32 16954833784939507130 23559900 14 18261673761331987453 23572383 38 18263353853907090707 255183 313 17694765721308555224 395649 100 17835532518832448038 404807 14 18341902831958402283 437795 96 18265891547971414682 4394409 98 16673850005798241852 4403749 210 17476057498928715368 4461854 278 17400938882004422194 463206 1 17908990907261455408 508706 21 18188491276726117479 54324442 115 18195815054812109479 6376802 90 18119508961256968524 86090 222 17910407400117926556 9709674 26 18410852144466501104 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.41 11.7 7.39 1.7 2.54 0.89 0.08 9.94 2.1 3.42 -0.94 -1.13 0.43 5.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1298.669 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.2 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 59 62 67 10 63 66 50 91 47 20 82 88 46 61 51 86 49 45 35 72 71 77 24 69 83 57 52 80 65 48 30 28 90 13 94 64 93 44 89 33 75 12 29 55 3 84 32 39 95 22 78 23 14 21 34 85 79 53 68 2 60 38 41 54 11 25 74 43 81 31 6 26 19 37 42 4 87 76 92 18 73 15 5 70 58 17 36 40 27 9 56 7 16 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 11 0.37 13 0.37 14 0.1 15 0.71 16 -0.15 17 -0.15 18 0.05 19 0.09 2 -0.28 20 -0.15 21 -0.15 22 0.05 23 0.63 24 0.43 25 0.18 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.18 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.5 52 0.15 53 0.15 6 -0.84 7 -0.73 8 -0.57 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 4 5 23 anion 5 2 8 18 22 24 rings 6 14 16 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 9 10 11 12 13 rings 31 1 1 0 0 0 0 0 1 2