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-0.1576 -0.2486 1.6254 1.4316 -1.024 0.0299 -0.6599 -0.0071 -0.3441 -0.9945 -0.3576 -1.134 0.5913 0.0757 -0.1916 -0.9831 -0.6513 1.8638 0.8469 -2.6112 2.6276 2.1192 0.6811 1.8741 1.7778 0.5527 -1.173 0.0525 -0.1064 -1.2693 2.6563 1.4981 1.6752 2.1588 -2.0583 -0.8483 -0.9145 -0.0557 -0.7441 -0.7394 -0.0066 -0.581 -0.94 -1.2462 -0.6556 2.2711 0.4757 -2.8368 -3.2106 -2.9318 3.6161 2.7125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013E507E00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.7945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17756155835952874629 10049733 57 17987244330837031942 10169797 241 18335412500955714808 10692045 39 17346330288132473190 11135609 12 18408042931566503504 117089 54 17970078943966522371 12107183 9 18343029916901075185 12422481 6 18341617035721553545 12633046 712 17488169586007360067 12633257 1 17774723185309769765 12655364 131 17846504691009049975 12760667 363 18341889688566861125 13008946 335 17907023877087780897 13383668 251 18200609059586511631 13402501 40 18200585909501211782 1361 87 18113898281677524585 13690498 29 18114180809549333996 14279260 333 18116987798896658082 14420673 8 18409169913250930859 14767858 380 10881676948877099161 15064986 96 18130243613606042755 15361156 5 18261113032040279190 15669420 48 10951764141687059265 15721738 202 17822303400878481894 16110190 28 18341331205706228240 16120349 21 18341341002189183104 16989378 47 13335872759139649467 18608769 82 18186524323791853058 20721686 56 18410005554877964503 21682296 61 18412260644852785333 21716022 299 17750537211397597196 23559900 14 18338221752516387268 25269216 80 15213025964128626537 3117164 225 18270684280728479641 3383291 50 18411408510367166803 354706 132 17314238752870755710 3886686 26 18339931536121319395 4058900 60 17322654294242073181 4435113 14 17969518163071344690 44880168 125 18060411401085305694 474113 269 18264768952012910499 513202 73 18259706709492538673 56633871 153 18340206405284685219 999808 66 18408326566726666898 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.86 18.54 3.88 1.93 28.41 1.34 0.31 -11.12 4.9 1.42 -0.64 -2.71 -0.84 2.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1315.44 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 16 26 104 48 39 71 111 82 146 136 137 23 59 38 121 79 33 149 142 84 19 135 22 31 109 116 80 15 139 30 29 124 94 14 113 108 147 125 87 46 25 43 32 57 21 34 102 144 70 110 99 140 53 2 130 35 115 69 18 90 105 119 56 17 91 3 77 65 148 112 5 83 47 106 98 68 41 58 103 101 44 7 20 141 60 107 63 95 67 127 27 131 78 76 118 132 120 133 9 123 72 129 126 89 49 64 74 13 145 114 97 36 86 122 96 10 62 92 66 138 6 55 73 85 143 1 117 52 61 128 24 28 81 93 37 11 40 12 88 51 54 8 50 45 100 42 75 134 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 0.37 10 0.27 11 0.27 12 0.27 13 0.27 15 0.27 16 0.3 17 0.12 18 0.54 19 0.09 2 -0.57 20 0.06 21 -0.15 22 0.3 23 0.09 24 0.06 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 31 -0.15 32 -0.15 4 -0.5 5 -0.81 50 0.37 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.81 61 0.15 62 0.15 7 -0.73 8 -0.48 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 6 17 19 20 21 26 27 rings 6 23 24 28 29 31 32 rings 6 5 6 9 10 11 12 rings 7 1 8 17 20 23 24 25 rings 32 1 0 1 0 0 0 0 1 2