69253371 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 9 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 22 22 23 24 23 10 7 30 31 10 11 32 16 17 7 8 25 26 10 27 9 28 29 12 13 15 17 18 33 19 34 15 16 20 35 22 36 21 37 21 38 23 39 40 24 41 24 42 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 7 3 10 6 27 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 6.3903 -1.1449 -2.3503 -0.2227 2.7634 -3.7532 -2.5107 -3.9732 -4.1604 -1.2228 1.0909 -5.4396 -3.0544 3.2866 1.9914 3.6352 1.5232 -5.6127 -3.2273 4.2219 -4.5065 4.922 5.5018 5.8521 -4.6415 -3.6824 -2.613 -4.8591 -3.1499 -3.1874 -1.5844 -0.4399 -6.309 -2.0533 1.6885 0.9168 -6.6086 -2.3663 3.9585 -4.6412 5.2211 6.8487 2.0853 -2.4294 -2.6209 -0.8943 -1.2625 -1.9494 -1.6269 -0.9819 0.4653 -1.7057 -0.7196 0.96 1.3096 0.2854 0.1283 -0.4389 -1.3861 2.2992 2.6486 1.1361 3.1435 -0.2824 1.2737 0.5632 -1.9313 -2.9678 -0.6392 -1.3154 -1.0594 -2.6348 -2.3439 -0.3588 0.3117 0.9449 0.6722 -2.0702 2.6845 3.3067 1.6969 4.1863 -0.8279 0.6646 1.041 -0.7652 2.1101 0.7495 -1.4022 0.1964 1.0456 -0.9794 -0.6009 0.225 0.252 -0.3467 -0.505 0.369 0.8806 -0.7901 -0.8766 0.0034 -0.1549 0.9822 0.0993 -1.2978 0.4531 -0.6883 0.8418 -0.2084 1.5063 -1.5367 -1.7001 2.6916 2.7236 1.5869 -0.4159 -0.714 1.7734 -1.4523 0.2017 -0.0833 1.8762 0.3713 -2.1911 -1.1076 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0420B8FB00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18408323319762987993 10763959 59 18271248322258039628 12107183 9 18044361743823438594 12403259 415 18272097110109845462 12596602 18 16588031220653971321 12616971 3 15864072091786218518 12633257 1 17313387846059098668 13073987 5 18261108586433084778 13402501 40 18342736321152543553 14251764 38 18336547243383236500 14251764 75 17837776626069431913 14347329 18 18413103953081105152 14739800 52 18335686244247487304 14931854 50 18129369420431870045 17844677 252 18116158946857531458 17857418 61 11167941346635709084 18608769 82 18411984685336821331 21033648 144 17558828631746613514 21033648 29 18201148949211018512 21401589 2 18334864875155422273 21859007 373 18272078380538228536 23198884 109 17060622175229215481 23557571 272 18336558204202748071 23559900 14 18127408943601464238 23569914 152 16981542897703660892 2838139 119 18342168934407747684 328310 1195 17989201573235205928 341906 21 18261107482826351778 4073 2 18334861632296864330 441001 317 18407758157426746075 469060 322 17823441399676503817 508706 21 18410007767071166377 5104073 3 18040995120343499666 5283173 99 18342175561811466576 531348 171 18343863307665227758 56633871 153 8790013312272688141 5895379 119 18261692410354683612 59682541 35 18261689104100154161 7288768 16 17968382235048549811 7808743 9 18408600332200437217 9849439 229 17972311820760871149 9981440 41 18261114063017625259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.82 15.24 3.04 1.26 9.01 0.62 0.18 10.97 -1.09 -4.25 0.63 0.59 -0.56 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1009.392 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 20 42 114 98 108 101 6 94 67 92 63 38 53 41 85 17 111 24 10 59 107 76 68 1 14 78 87 66 21 39 4 88 96 44 43 80 72 89 32 16 83 46 28 100 45 7 75 65 115 57 13 54 58 95 105 19 106 61 8 35 90 27 112 103 34 64 51 26 30 86 11 81 62 99 18 91 47 3 73 36 84 31 71 25 104 50 55 52 40 56 77 82 29 15 22 60 69 70 93 48 23 110 37 74 5 33 97 102 79 49 109 113 9 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.19 10 0.57 11 0.12 12 -0.15 13 -0.15 15 -0.15 16 0.31 17 0.16 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 3 -0.99 30 0.36 31 0.36 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.62 7 0.33 8 0.14 9 -0.14 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 8 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 6 14 16 20 22 23 24 rings 6 5 11 14 15 16 17 rings 6 9 12 13 18 19 21 rings 24 1 1 0 0 0 0 0 1 5