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-0.5007 2.3465 0.2613 0.0909 -0.9023 -2.6742 -1.9071 -2.7467 -0.4501 -1.7266 -0.0444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7138200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.5712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18266727159897447303 10369192 42 18260547805897058117 10904742 90 18410853248505231045 11007060 377 18271241754603801729 11135609 187 18343021077674003760 11991303 11 18336269041123593694 12013929 94 18411984703091547521 12293681 160 18060701675854017784 12788726 201 18121202444948724786 13150687 139 18412550886053043278 13673619 4 12751233688713885217 14190465 44 18268135634767583384 14556957 393 17758127277797461604 14790565 3 18411134749383510029 15064981 194 18193858139316538012 15250474 111 18055892352972046959 15276724 80 17980208804869839850 15444296 8 17555732462321063815 15927050 60 18411133658267372070 16114785 44 18189620621286623690 16126227 98 18336828688173720436 16992610 120 18261688038668800564 17980427 23 16805898380387838751 18365409 1 18339079414751614175 18681886 176 18337104665713819537 19301676 85 18053965965614562134 21033648 29 18336541720345529096 21049683 118 18265310941670619552 21344244 181 17917439683210931718 21365058 27 18343586239867645271 21521721 280 18410860936264640921 21772528 278 18408323310999012869 23516275 137 17417271848399978871 23569914 152 17700714878188835366 38695281 34 18410013217226318385 4058900 60 18339366253883936321 4073 2 18262242123878066873 4258327 124 17969517081172550660 437815 12 10807930462330213305 4461854 278 18267318680749158043 5171179 24 17411613997321745176 5758199 1 18408324376051350393 59755656 520 18409722989063820670 6057620 51 18341890763406275281 6669772 16 18341337708398010862 77188 2 9871457721271536914 9658208 31 18200581614043409488 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 565.14 18.36 6.06 1.16 1.24 8.56 -0.11 -29.06 -4.45 4.6 -0.44 0.23 1.31 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1221.792 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 81 101 32 130 49 22 39 116 8 132 45 59 123 96 51 69 93 44 105 46 110 58 13 60 122 37 67 86 128 118 87 90 29 75 23 68 72 108 109 112 104 54 136 71 57 36 76 38 26 79 35 94 48 126 30 98 114 120 40 34 131 134 33 15 42 103 117 125 63 88 20 133 100 55 92 21 121 99 82 18 83 91 25 107 127 95 9 124 4 78 115 89 28 17 56 47 119 16 65 19 70 111 64 3 85 52 106 73 53 43 27 31 62 129 84 61 102 77 80 135 24 6 97 74 5 1 113 11 50 10 66 12 14 7 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.43 10 0.45 11 -0.18 12 0.28 13 0.23 14 -0.3 15 0.78 16 0.05 17 -0.02 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.66 38 0.36 4 -0.9 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.59 6 -0.71 7 0.3 8 0.27 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 cation 1 4 donor 1 6 acceptor 5 1 3 9 12 15 rings 5 5 6 11 13 14 rings 6 16 18 19 20 23 24 rings 6 17 21 22 25 26 27 rings 29 0 0 0 0 0 0 0 1 1