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0.5684 -0.1676 2.0011 -2.1197 -0.6444 1.0073 0.8164 0.2022 -1.0136 -0.3405 -0.0574 1.6817 -0.7106 -1.1769 0.5886 -1.5896 -0.4764 -0.6227 -0.9854 -0.0829 -0.0108 -2.3264 -0.185 -0.5648 0.2326 0.3504 -0.0137 0.5948 0.651 0.4619 0.0954 1.4517 1.0463 -0.8749 2.2137 -1.9107 -1.5257 1.5335 0.6696 -2.6101 -1.6637 -0.1908 -0.3617 -3.0728 -2.7263 -1.2495 0.2827 0.2062 0.3801 1.0451 -0.4724 -0.4841 0.8357 0.2249 -2.982 1.345 1.8046 0.0568 -1.7961 -1.1614 -0.4463 1.5428 2.9661 2.7331 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966D5400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.2258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.325 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18263661605325075716 10674148 151 18059583525181415348 10985338 8 16916519051031211301 11297750 10 17971191426410674261 12107183 9 17837784331276755529 12788726 201 17325771375299515754 12988421 55 18195506294408787704 13140716 1 18265892651761711436 13540713 4 17970336032308466565 13540713 5 18059844070296936719 13785724 45 17912371931271424614 14028597 1 17989487407645751816 14363568 33 18266736888098631534 14444916 359 18409729604236842924 14565420 104 18341612654739042784 14739800 52 17846773018726552753 14790565 3 18266457788086114636 14849402 71 18340493270635483882 15420108 30 18130784598748345543 15775530 1 17971738991659697300 15927050 60 18269554013267872918 18393751 57 18192709162096571008 19319366 153 18272085045504461112 19611394 137 18043807590179889050 20028762 73 18051969521962784079 20511986 3 18273492386835527381 20739085 24 18115312314035414557 21033648 29 17983290718941286024 21424621 283 18128817641255719872 21703447 108 18188480260256153523 21796203 349 17978255780109218131 22182313 1 17968085370803357797 22224240 67 18267300013955762237 25223398 141 16739467820969445237 3117164 225 18052260588112623673 3178227 256 18409166589695089850 3411729 13 18202008736912217837 3418910 222 17907016180933361426 3737641 26 18262520277937611639 4403749 210 17975688708246880817 4516262 110 18340197592180794021 5171179 24 18191020093260936083 5385378 56 18411421721691311584 6691757 9 17907542034937294864 6700243 42 11893544168905277642 6703917 75 18122918778763508500 79837 15 18049441744767066682 86090 222 17241342282499361123 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 664.01 14.01 7.34 1.62 19.03 8.32 -0.08 -6.64 7.62 -16.28 1.66 1.59 -0.82 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1421.279 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 82 89 113 34 59 50 78 75 65 32 98 115 101 14 96 17 31 104 67 3 46 76 64 112 114 39 54 40 110 85 15 33 7 99 117 8 120 42 12 58 91 43 19 77 56 90 49 22 106 69 18 118 94 16 108 24 81 80 45 26 48 70 111 11 36 5 27 88 83 74 44 102 25 28 93 71 47 41 29 60 9 86 109 95 62 53 10 51 6 92 30 119 35 116 103 100 57 37 72 68 84 61 4 107 55 20 79 52 23 73 97 66 63 13 121 2 105 21 38 87 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 1.33 10 0.03 11 -0.49 12 -0.41 13 0.16 14 0.31 15 0.31 16 0.3 17 -0.16 18 -0.33 19 0.48 2 -0.65 21 -0.15 22 0.28 23 0.11 24 0.69 25 -0.15 26 -0.15 28 -0.15 29 0.08 3 -0.65 30 0.06 31 -0.04 32 0.11 33 0.28 34 0.18 35 0.18 4 -0.68 43 0.27 48 0.15 49 0.15 5 -0.57 53 0.15 54 0.37 55 0.4 6 -0.36 7 -0.02 8 -0.75 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 10 cation 1 10 donor 1 11 donor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 4 8 13 14 15 rings 5 10 17 18 20 21 rings 5 7 12 30 31 32 rings 6 20 21 25 26 28 29 rings 6 9 13 16 17 18 19 rings 35 1 1 0 0 0 0 0 1 2