45230377 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 63 64 65 66 67 68 69 70 71 8 8 8 7 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 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 25 27 28 28 29 30 31 31 31 32 32 33 34 34 35 35 36 36 37 15 18 27 30 12 13 15 9 17 18 26 32 63 26 33 9 10 11 38 14 39 12 40 41 13 42 43 44 45 46 47 16 48 49 19 20 21 50 51 52 23 22 53 54 24 55 25 56 26 57 58 27 28 29 59 29 60 31 30 61 62 64 65 66 67 33 34 35 36 68 37 69 37 70 71 2 2 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 5 8 14 39 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 63 64 65 66 67 68 69 70 71 2.8075 -3.7764 -3.9493 1.2143 -3.174 6.6029 6.3573 -1.5643 -2.7568 -0.4198 -1.0729 0.807 0.1656 -3.9081 2.4902 -5.1178 -3.0675 -3.656 3.5249 -6.117 -5.236 4.8601 -4.0699 -7.2346 -6.3533 5.9383 -3.254 -5.3484 -7.3526 -5.2228 -1.8328 7.5113 7.3386 8.4409 8.1318 9.222 9.0718 -1.8511 -2.4486 -0.7203 -0.1391 -1.8312 -0.8376 1.6086 0.5779 -0.0774 0.526 -4.2123 -3.5995 -2.025 -3.3825 -3.6887 3.1827 3.6395 -6.0588 -4.4631 4.7444 5.2081 -8.0155 -6.4451 -6.2513 -8.2232 6.4524 -5.9084 -1.5162 -1.6397 -1.2122 8.5555 8.0228 9.9598 9.6935 3.3304 -0.8016 -4.7754 1.6419 -0.3835 0.0905 0.8232 1.0334 0.9872 0.1466 2.4763 0.2431 2.5242 1.8553 2.1485 1.8455 -0.9107 -1.1675 1.1667 0.8896 2.7919 1.8627 -2.5484 0.8802 2.7826 0.9366 -3.6549 -3.0192 1.8267 -4.3799 -3.8506 -0.6159 -0.1406 -1.6 -0.6669 -2.1125 -1.6557 0.662 1.3878 -0.9049 0.4558 3.1022 2.9237 -0.3707 -0.1552 2.1868 3.555 1.5667 2.903 -0.8364 -1.9475 -0.2964 0.7252 0.3687 0.1627 3.54 2.6767 2.3277 0.1396 3.5192 -2.4436 1.8202 -0.0008 -5.1664 -3.1704 -4.8736 -3.6587 -1.9529 -0.3187 -2.8811 -2.0734 -1.3421 -1.9545 -0.21 -1.4296 0.28 -0.811 1.273 -0.8608 0.0915 -0.3472 -1.0521 -1.2526 -1.9439 -0.4388 -1.1852 0.4653 1.6408 -0.7858 -0.6963 0.2824 1.483 -0.4753 -0.49 1.1172 2.3178 0.0325 -0.5385 -0.1068 2.1349 0.0512 -0.8635 -0.0652 1.2318 -0.4036 2.2653 0.6374 1.9488 -1.8527 1.0676 -0.2968 0.668 -1.531 -0.0781 -0.8387 -2.2483 -2.9585 -2.0203 -1.4519 -0.5244 1.9647 1.748 2.3001 0.2468 -1.4388 -0.521 1.6379 0.2523 -1.407 0.9709 3.1106 0.0374 2.7842 -1.807 0.331 -1.6604 -1.2016 0.0171 -1.4222 3.2875 0.4207 2.7367 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.04.19 02B2292900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.2169 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.855 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 16843613665505716177 10305334 12 18410295804900622575 10319926 262 18202003273819656372 11135609 187 12391518551081538773 11135926 11 18260821566606212966 11399510 152 17770771609676857512 11443803 9 17418090980773866125 11963148 33 17969770905761895210 12107183 9 18409454695395092764 12144603 126 18261685839698447964 12728208 25 18340757209492339882 13540713 5 18118697744939739925 13627175 4 17313095342355438834 13782708 43 18409722989907851880 15320294 125 18333455322365137021 15392192 29 17895205394076835178 1577012 14 18336551603296995804 16096371 109 15554179090900603526 16993089 31 16008754632088396257 18603816 31 18334858324787074177 19246450 95 18265055726446663745 21130935 74 18339641243934724896 21136928 87 16904982760158608960 21585481 151 18411982447770019430 21814621 53 17917986205404419658 23522609 53 17970657222985543756 2748736 6 11312058756137876902 3504750 166 18410008875277860253 397638 26 18201719527147676520 444769 64 18040714740710068797 44880168 125 18187359943575064084 4616759 239 17703795812595864353 5104073 3 18270964677426435516 54039377 194 17023193682443737380 563151 248 18333739017676129817 57527293 21 18188502370410671420 6058803 2 17975427015900455989 6636735 143 17203316849842551654 6673363 416 8574414453283644610 6691757 9 18343018870614551861 6712543 237 18342173367468137602 9555976 147 18201167632013359433 9962374 69 17822289111791677036 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 723.91 28.07 5.01 1.92 62.59 5.77 -0.72 7.21 -18.21 -9.32 0.85 0.15 -1.01 -5.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1564.349 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 394.6 Conformer RMSD 7 2010.04.19 1.6 Diverse Conformer ID List 6 2012.02.08 1 118 107 87 37 39 66 92 138 103 97 54 109 114 77 96 95 30 120 23 84 132 69 44 8 68 117 36 123 79 75 17 126 141 81 64 129 58 119 63 35 80 34 67 143 50 53 89 140 47 99 144 83 55 111 11 74 91 128 73 32 21 105 31 101 90 133 70 104 145 135 45 130 48 94 85 12 3 112 134 146 78 82 14 136 102 4 131 137 51 22 60 86 15 33 61 110 28 100 13 71 108 59 43 26 93 122 142 88 40 125 6 24 98 115 62 46 10 65 113 116 52 41 76 29 38 127 16 27 121 20 72 124 49 42 19 7 25 57 139 56 106 2 18 9 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 12 0.3 13 0.3 14 0.14 15 0.57 16 -0.14 17 0.3 18 0.72 19 0.06 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 -0.09 24 -0.15 25 -0.15 26 0.01 27 -0.04 28 -0.15 29 -0.15 3 -0.28 30 -0.01 31 0.18 32 -0.15 33 0.23 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.66 5 -0.66 55 0.15 56 0.15 59 0.15 6 0.03 60 0.15 61 0.15 62 0.15 63 0.27 64 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 6 7 26 cation 5 3 23 27 28 30 rings 5 6 7 26 32 33 rings 6 16 20 21 24 25 29 rings 6 32 33 34 35 36 37 rings 6 4 8 10 11 12 13 rings 37 1 0 1 0 0 0 0 1 2