56639560 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 16 9 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 22 22 22 23 25 25 26 26 27 27 20 23 28 15 24 8 11 13 12 15 40 19 24 47 9 12 29 10 30 31 11 32 33 34 35 36 37 14 38 39 41 42 43 16 17 18 19 44 21 45 20 21 46 23 24 25 26 27 48 28 49 28 50 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 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 8 5 12 9 29 2 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 3.5453 6.4258 -2.251 4.7869 -6.5128 -3.0669 2.6947 -5.0642 -4.9476 -6.1862 -6.9547 -4.4685 -6.8653 -8.363 -2.0354 -0.6755 0.3837 -0.4277 1.7087 1.9517 0.8765 4.6151 4.471 4.0444 5.3835 5.0932 5.9917 5.8465 -4.5408 -4.9379 -4.0312 -5.923 -6.7826 -6.685 -8.0321 -4.9731 -4.5699 -6.538 -6.3669 -2.848 -8.7496 -8.9006 -8.609 0.1855 -1.2147 1.0407 2.3437 5.5114 4.9978 6.5787 -0.3541 -3.1095 1.6035 2.8446 -0.2573 0.5138 2.0514 -0.3881 -1.7397 -2.5227 -1.5879 0.7395 0.7611 0.829 0.9661 0.6372 1.4575 -0.4967 1.1421 0.02 -0.7969 0.5316 -0.5199 1.8818 0.3484 -1.7485 -0.8787 -1.9276 -0.4576 -1.6388 -2.2636 -3.4575 -2.7755 -1.7944 -1.7377 0.8248 1.702 1.744 0.5863 0.0377 -0.0538 0.94 1.6976 2.3478 -1.1809 -1.6732 2.979 1.1557 -2.5835 -1.0143 2.0308 -1.1448 -0.8824 -0.3801 -0.3181 0.9948 0.0792 -0.1096 0.5981 0.1767 -0.7426 0.7239 -1.3 -1.5154 0.1636 0.5607 0.1741 1.3238 0.5207 1.3257 1.7146 -0.3772 0.5304 -0.1753 -1.5384 0.2628 -1.7985 -0.8974 -1.0743 1.6903 0.3048 -0.3287 1.0613 -1.7866 -0.6208 1.6932 0.2116 -0.943 -2.2619 1.8634 -2.0343 -0.5674 -2.1361 -0.4212 1.6264 2.3388 -0.1498 -2.256 0.9538 -2.7019 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360404800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.9222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 9943801201512389615 10693767 8 18337390440395801122 10906281 52 14634870812862144749 11408170 132 17895181161771391245 125118 31 7853586711862140143 13533116 47 18201722877254147376 1361 4 18200034087107077431 13668630 136 18412825793993057415 13782708 43 16774076285008161229 14118638 360 17703795846729457336 14251764 18 12967123938956323537 14347332 77 18339080393476681792 14528608 73 17894628175503565497 14849402 71 10665525023652701231 15064981 113 18058997386699277933 15082195 135 16370727002615588564 15183329 4 18410014329749351275 15352257 5 18202286896459454375 15475509 35 17060336284947412234 15510800 12 17417261914451872598 1979834 28 10807937068185243024 20028762 73 18343866589405376494 2026 5 17560241310636060919 20281389 69 8358264748208178411 20567600 234 8502652618914057607 20567600 247 18131355180885148358 21279426 13 18260547848820019171 21521239 73 18410012156190074427 21637258 2 17489868224198272361 21641784 216 16153703198196009981 22122407 14 11963401734233127038 221357 26 18261112950589284076 2303208 19 17704069594895757323 23081809 10 17632305583468991681 23522609 53 18117867454377953617 23559900 14 18269264824788056265 23569914 152 17758097225542324711 29717793 49 18411697686114419537 3004659 81 18333729126102534121 3383291 50 13542458800676420205 3680242 22 14117523112618554692 397830 11 9799691502494519245 4073 2 17095520743035233265 46194498 28 18408323294241474404 465052 167 17989494013389562692 504579 68 18187081728889396333 5104073 3 13182441305192064111 5718773 13 18199191694498329678 59682541 52 18408888421331636894 9831232 110 18412261714073451446 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.12 22.28 2.44 1.6 28.25 0.54 0.01 7.76 -12.39 -1.82 -0.55 -1.24 0.32 1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1169.071 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 54 85 21 66 75 55 26 7 10 51 72 52 80 78 12 39 24 79 74 11 4 84 37 48 61 87 73 42 41 9 6 13 15 88 63 101 91 29 27 20 60 68 25 50 16 67 58 5 94 98 8 28 34 69 57 96 38 81 100 89 102 64 44 59 45 18 31 2 82 99 77 32 90 22 47 76 95 92 65 71 46 14 40 33 36 83 53 97 49 86 19 23 62 93 30 56 35 1 43 17 70 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 11 0.27 12 0.3 13 0.27 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.12 2 -0.19 20 0.1 21 -0.15 22 0.09 23 0.1 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.57 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.73 7 -0.55 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 5 5 8 9 10 11 rings 6 16 17 18 19 20 21 rings 6 22 23 25 26 27 28 rings 7 1 7 19 20 22 23 24 rings 28 1 1 0 0 0 0 0 1 4