PC-Compound ::= { id { id cid 71070 }, atoms { aid { 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 }, element { o, o, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 11, 22, 11, 9, 20, 21, 10, 12, 12, 23, 24, 12, 25, 26, 8, 9, 13, 14, 10, 15, 16, 11, 17, 18, 19 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 7, below 17, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 34571, 10, -4 }, { 24871, 10, -4 }, { 28861, 10, -4 }, { -19733, 10, -4 }, { -38454, 10, -4 }, { -42002, 10, -4 }, { 7664, 10, -4 }, { 811, 10, -4 }, { 22952, 10, -4 }, { -1436, 10, -3 }, { 2744, 10, -3 }, { -32622, 10, -4 }, { 3898, 10, -4 }, { 4946, 10, -4 }, { 4621, 10, -4 }, { 3273, 10, -4 }, { 26821, 10, -4 }, { -1692, 10, -3 }, { -18506, 10, -4 }, { 26095, 10, -4 }, { 39023, 10, -4 }, { 3734, 10, -3 }, { -32828, 10, -4 }, { -48512, 10, -4 }, { -51902, 10, -4 }, { -39432, 10, -4 } }, y { { -1075, 10, -4 }, { 16621, 10, -4 }, { -1271, 10, -4 }, { 2203, 10, -4 }, { 15109, 10, -4 }, { -6766, 10, -4 }, { -6094, 10, -4 }, { -10106, 10, -4 }, { -5508, 10, -4 }, { -10907, 10, -4 }, { 4657, 10, -4 }, { 3136, 10, -4 }, { 3703, 10, -4 }, { -13292, 10, -4 }, { -19855, 10, -4 }, { -2869, 10, -4 }, { -15417, 10, -4 }, { -18375, 10, -4 }, { -14171, 10, -4 }, { -7716, 10, -4 }, { -1846, 10, -4 }, { 5508, 10, -4 }, { 23369, 10, -4 }, { 1605, 10, -3 }, { -4868, 10, -4 }, { -16236, 10, -4 } }, z { { 14468, 10, -4 }, { 4097, 10, -4 }, { -18595, 10, -4 }, { 808, 10, -4 }, { -3683, 10, -4 }, { 1646, 10, -4 }, { -7299, 10, -4 }, { 5846, 10, -4 }, { -5924, 10, -4 }, { 4486, 10, -4 }, { 4413, 10, -4 }, { -263, 10, -4 }, { -10515, 10, -4 }, { -15126, 10, -4 }, { 9112, 10, -4 }, { 13705, 10, -4 }, { -328, 10, -3 }, { -3127, 10, -4 }, { 14101, 10, -4 }, { -25991, 10, -4 }, { -18004, 10, -4 }, { 21192, 10, -4 }, { -5414, 10, -4 }, { -4565, 10, -4 }, { 526, 10, -4 }, { 4191, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001159E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 184621, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40711, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12932764 1 18341061773559638567", "14390081 3 18409731746776462755", "15775835 57 18040434408188994424", "177051 138 7853561423168125233", "18186145 218 17988653956119585987", "19107657 47 15936402338895832855", "20233049 118 18260556614916945996", "20606313 2 18060698407404737520", "20645477 70 16702030746379340726", "20671657 53 16915682297186541918", "212847 35 18113901515851390061", "22485316 2 9295290534255948433", "230 275 18202566176770686466", "23048698 100 15646774509034444647", "23380061 81 16443071581925470318", "23402539 116 18272072903489217575", "23557571 272 18272385156882092637", "3248919 1 16845580806937609171", "449060 23 11167940260293598731", "53428517 58 17417811776837497527" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21529, 10, -2 }, { 754, 10, -2 }, { 126, 10, -2 }, { 114, 10, -2 }, { 492, 10, -2 }, { 34, 10, -2 }, { 25, 10, -2 }, { 188, 10, -2 }, { -16, 10, -2 }, { 38, 10, -2 }, { -12, 10, -2 }, { -139, 10, -2 }, { -6, 10, -2 }, { 48, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40716, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1314, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 81, 27, 78, 80, 16, 18, 67, 2, 92, 35, 36, 75, 88, 8, 59, 97, 89, 66, 79, 7, 69, 90, 71, 48, 76, 77, 28, 84, 85, 44, 99, 47, 65, 54, 68, 12, 87, 42, 82, 3, 23, 96, 26, 21, 74, 5, 40, 32, 58, 86, 72, 9, 13, 70, 55, 83, 11, 93, 15, 52, 91, 57, 29, 38, 17, 94, 39, 33, 56, 50, 98, 53, 14, 64, 6, 73, 10, 43, 46, 20, 45, 31, 22, 51, 60, 19, 4, 63, 24, 25, 30, 61, 41, 34, 95, 49, 62, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.65", "10 0.25", "11 0.66", "12 0.55", "2 -0.57", "20 0.36", "21 0.36", "22 0.5", "23 0.4", "24 0.4", "25 0.4", "26 0.4", "3 -0.99", "4 -0.7", "5 -0.85", "6 -0.85", "9 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 5 donor", "1 6 donor", "3 1 2 11 anion", "4 4 5 6 12 cation" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }