19146975 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 7 7 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 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 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 22 23 24 25 25 26 26 27 27 28 7 10 30 10 23 20 24 41 15 43 44 20 23 24 27 8 9 29 11 13 12 14 15 16 31 17 32 18 33 19 34 20 21 35 22 36 21 37 22 38 39 40 42 25 26 45 28 46 28 47 48 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 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 -1.1769 0.1316 3.5753 1.072 2.5332 5.2806 -2.4182 -3.529 -2.8002 0.0678 -4.3538 -2.4468 -3.7173 -3.5114 1.1768 -5.3668 -2.8044 -4.7304 -3.8688 2.3955 -5.555 -3.5155 1.3774 4.9366 5.8488 7.201 6.6038 7.5942 -2.2489 -1.2622 -4.2297 -1.9076 -3.0803 -3.7948 -6.0065 -2.5327 -4.8764 -4.4231 -6.343 -3.7948 3.4076 1.4583 0.1724 1.8943 5.5377 7.9473 6.8578 8.6426 -0.5712 0.6954 -0.6804 -1.554 0.6466 0.417 -0.1115 -1.1429 1.2633 -0.1653 -1.0703 1.7167 -2.157 2.0956 -0.6578 -2.0116 3.0023 -3.0982 3.3812 -0.2128 -3.0255 3.8345 1.0544 -0.426 -1.0651 -0.8231 0.6278 0.0381 -0.0709 -0.9341 -0.3099 1.0926 -2.2272 1.755 -1.9581 3.3544 -3.8882 4.0289 -3.7591 4.835 -1.0236 1.7452 -1.922 -1.9874 -1.7379 -1.3051 1.3073 0.2413 0.1482 -1.3078 0.5477 1.4624 -1.1143 -0.6813 -0.4769 -0.2761 -0.0425 -0.2709 0.8466 1.2284 -1.2153 -0.907 0.3863 1.0298 1.6347 -1.032 -0.5008 -0.0832 0.0905 0.77 -1.6723 0.318 1.1422 0.9271 -0.8604 -0.0912 -1.5634 1.0907 1.6101 1.9352 -2.0929 -1.8995 1.906 2.6256 -1.7628 -1.1737 0.2339 1.0867 1.4886 -2.5025 1.7372 1.857 1.9348 1.5515 -1.6672 -0.2771 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012428DF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.6001 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.056 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 45 18200306770734132679 10411042 1 18196649817051677663 10595046 47 18408039628820782338 11056379 131 18342741818858122335 11101153 10 18262522623058950756 11315181 36 18259702306776267004 11545043 162 18201712951568629248 12107183 9 17904758874052958362 12107698 1 18411701031920245244 12166972 35 18114463473952443220 12236239 1 18259984890181672030 12788726 201 18338248162454490983 13073987 5 18409726258251480762 13540713 4 17701839699383906423 13583140 156 17632284653961177126 13631057 29 18409443709158523051 13673619 4 17846216725956888555 13782708 43 18273495680843594830 14068700 675 18336262461476113951 14347332 77 18411702127073621917 14844126 61 18412261740575978059 14856354 85 18272090568727455022 15183329 4 13254789119625436620 15439362 3 17693376646794736173 1577012 14 18113620059082988692 15876981 60 18334297556466595228 16992779 147 16256188385127947553 17844677 252 18342175592234959736 18927931 339 18272368698335539799 19427546 20 18409164394661093125 21033648 29 16844994737744524096 21130935 74 18336819802973075330 21236236 1 18333168353887481154 21304303 172 18131355241974240899 2132832 1 18261677077042024045 21585481 151 18194956354676821354 21814621 53 17774719750290650474 23081809 10 17822295665695044598 23522609 53 17896906295737249308 23559900 14 17387412556677936795 249057 25 18040723588869966380 25147074 1 18114196253676737236 2747138 104 18264491852647337442 283562 15 18408040711142388019 3418910 222 18200317740444941544 34797466 226 17917159407310265772 3504750 166 18411694366289706030 3663271 9 18334855001210127552 397830 11 17774145942390652330 4015057 19 16443355316081697316 4169191 19 17168438164020209004 4409770 3 18411693271958606261 4938544 92 18338513041092332364 497634 4 18186795881108477758 5104073 3 18335130948316138602 5219985 9 18268431403553456647 57634706 229 17629779880780227345 5969126 39 18272642481394796151 9831232 110 18199757939140235934 9849439 229 17552651244462568729 9896288 288 18341619174726504611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.34 17.64 3.66 1.39 34.19 2.07 0.02 -6.7 1.77 -10.02 0.41 -0.16 0.22 -1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.902 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 124 135 38 107 46 70 109 92 2 64 136 23 154 126 134 115 79 90 131 67 118 116 114 146 82 127 47 150 27 141 26 101 33 108 152 45 129 5 104 84 140 91 119 68 145 81 80 142 63 49 120 31 15 130 86 155 42 58 54 88 144 8 147 151 53 76 156 110 55 113 117 51 112 106 138 12 143 69 24 93 87 37 148 75 122 133 83 123 132 98 103 105 139 13 9 137 44 16 111 29 71 35 125 95 11 30 56 128 62 25 78 60 77 102 52 121 20 34 96 65 50 14 153 43 74 10 18 73 41 72 85 94 100 21 89 36 19 32 149 97 22 61 66 48 99 59 4 6 39 3 57 7 28 40 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.87 10 0.41 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.41 21 -0.15 22 -0.15 23 0.47 24 0.41 25 -0.15 26 -0.15 27 0.16 28 -0.15 3 -0.6 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.4 42 0.15 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.62 7 0.66 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 12 1 1 donor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 6 acceptor 3 1 2 10 cation 3 2 5 23 cation 6 2 5 10 15 20 23 rings 6 6 24 25 26 27 28 rings 6 8 11 13 16 18 21 rings 6 9 12 14 17 19 22 rings 28 0 0 0 0 0 0 0 1 23