PC-Compounds ::= { { id { id cid 54677080 }, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 23, 23, 24, 25, 25, 25 }, aid2 { 22, 24, 16, 43, 17, 21, 8, 14, 17, 21, 22, 44, 22, 23, 9, 10, 11, 26, 27, 12, 16, 13, 28, 29, 13, 30, 31, 32, 33, 15, 34, 35, 19, 20, 36, 18, 18, 21, 37, 38, 39, 40, 41, 42, 24, 25, 45, 46, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 4314, 10, -3 }, { -808, 10, -4 }, { 1, 10, -3 }, { 18052, 10, -4 }, { -20178, 10, -4 }, { 22319, 10, -4 }, { 44965, 10, -4 }, { -27296, 10, -4 }, { -41999, 10, -4 }, { -21194, 10, -4 }, { -4828, 10, -3 }, { -28787, 10, -4 }, { -43982, 10, -4 }, { -27003, 10, -4 }, { -26288, 10, -4 }, { -6931, 10, -4 }, { -6591, 10, -4 }, { 124, 10, -4 }, { -32961, 10, -4 }, { -32867, 10, -4 }, { 14469, 10, -4 }, { 36439, 10, -4 }, { 57779, 10, -4 }, { 58798, 10, -4 }, { 69069, 10, -4 }, { -47603, 10, -4 }, { -43428, 10, -4 }, { -592, 10, -2 }, { -45247, 10, -4 }, { -25816, 10, -4 }, { -25954, 10, -4 }, { -48677, 10, -4 }, { -47363, 10, -4 }, { -37407, 10, -4 }, { -21753, 10, -4 }, { -15974, 10, -4 }, { -43576, 10, -4 }, { -28137, 10, -4 }, { -32206, 10, -4 }, { -43295, 10, -4 }, { -32808, 10, -4 }, { -27577, 10, -4 }, { 8647, 10, -4 }, { 17789, 10, -4 }, { 67676, 10, -4 }, { 78541, 10, -4 }, { 67526, 10, -4 }, { 69979, 10, -4 } }, y { { -7715, 10, -4 }, { 28214, 10, -4 }, { -18726, 10, -4 }, { 9685, 10, -4 }, { -7677, 10, -4 }, { 95, 10, -4 }, { 2603, 10, -4 }, { 4406, 10, -4 }, { 3965, 10, -4 }, { 16043, 10, -4 }, { 17626, 10, -4 }, { 29129, 10, -4 }, { 27608, 10, -4 }, { -20209, 10, -4 }, { -3039, 10, -3 }, { 16039, 10, -4 }, { -8337, 10, -4 }, { 463, 10, -3 }, { -43627, 10, -4 }, { -24646, 10, -4 }, { 5139, 10, -4 }, { -966, 10, -4 }, { -162, 10, -4 }, { -5774, 10, -4 }, { 3045, 10, -4 }, { -1015, 10, -4 }, { -1672, 10, -4 }, { 16714, 10, -4 }, { 21228, 10, -4 }, { 35395, 10, -4 }, { 34548, 10, -4 }, { 37339, 10, -4 }, { 24227, 10, -4 }, { -19076, 10, -4 }, { -24384, 10, -4 }, { -3291, 10, -3 }, { -42209, 10, -4 }, { -47992, 10, -4 }, { -50875, 10, -4 }, { -21871, 10, -4 }, { -32027, 10, -4 }, { -15803, 10, -4 }, { 2699, 10, -3 }, { -33, 10, -2 }, { -8748, 10, -4 }, { 3487, 10, -4 }, { 12751, 10, -4 }, { -4562, 10, -4 } }, z { { 18663, 10, -4 }, { -5004, 10, -4 }, { -238, 10, -4 }, { -17005, 10, -4 }, { 3611, 10, -4 }, { 4076, 10, -4 }, { -4968, 10, -4 }, { 3811, 10, -4 }, { 7579, 10, -4 }, { 582, 10, -4 }, { 10281, 10, -4 }, { -268, 10, -4 }, { -297, 10, -4 }, { 6876, 10, -4 }, { -4559, 10, -4 }, { -2548, 10, -4 }, { 223, 10, -4 }, { -2903, 10, -4 }, { -759, 10, -4 }, { -1711, 10, -3 }, { -6179, 10, -4 }, { 4379, 10, -4 }, { -615, 10, -4 }, { 11941, 10, -4 }, { -9567, 10, -4 }, { -427, 10, -4 }, { 16867, 10, -4 }, { 10429, 10, -4 }, { 20196, 10, -4 }, { 8242, 10, -4 }, { -9378, 10, -4 }, { 1532, 10, -4 }, { -10174, 10, -4 }, { 99, 10, -2 }, { 15574, 10, -4 }, { -7133, 10, -4 }, { 1537, 10, -4 }, { 8049, 10, -4 }, { -8935, 10, -4 }, { -15232, 10, -4 }, { -25209, 10, -4 }, { -20796, 10, -4 }, { -6792, 10, -4 }, { 1253, 10, -3 }, { 17344, 10, -4 }, { -4096, 10, -4 }, { -14388, 10, -4 }, { -17383, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03424E5800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 517225, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40615, 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 { "10062212 137 18260550056063982939", "10411042 1 18050852418718623235", "1100329 8 18410577309783829193", "11045977 3 17988918977108501008", "11524674 6 17560797693642008398", "11545043 162 17846498166916628546", "12107183 9 17393593689443984576", "12236239 1 17749395836743976920", "12390115 104 18056770827358981481", "12597179 24 17988081080259542831", "12616971 3 17530961359501631602", "12633257 1 18342735200445459776", "12788726 201 18193007138348000574", "13004483 165 17983289615366714407", "13052359 8 18410852149309815359", "13140716 1 18268719492478895753", "13540713 5 18121798376409289757", "13583140 156 17275098449192199046", "13782708 43 17846503664823343126", "14294032 229 18342458098431180353", "14844126 61 18409729607930748915", "14866123 147 18410290320206260651", "15042514 8 18338804511069551995", "15131766 46 15721677716474534447", "15230672 131 18267029345903343406", "15250474 111 18261097574875669602", "15348495 7 18202272620536288840", "15484559 13 14863090703162608846", "15537594 2 17967254178883592722", "15685185 35 16447043151955682468", "16087824 20 18411135828517177055", "16728300 4 17677605355443829131", "17980427 23 18335987544798777556", "18927931 339 18342461490384693143", "19377110 9 17748816420397646272", "20511986 3 17821720611896626704", "20554085 129 17983839109256422985", "20600515 1 18272943712467616328", "21033648 29 18197763419470685424", "21236236 1 18341893012902956295", "21424621 283 17630619916427615681", "21703447 108 18053371390866464680", "22182313 1 18125183570916197511", "23402539 116 18412820266191052909", "23557571 272 18131357422578190326", "23558518 356 18189903204237840833", "23559900 14 18200605687899307118", "23569943 247 13828749513920997804", "23622692 118 18268429220934259807", "23728640 28 18409731755572320907", "25147074 1 18115038518285629524", "2748010 2 18049179778217226717", "335352 9 18409448111916473205", "5104073 3 18341887541726538688", "5364581 5 18127676335601919352", "5486654 2 18341611452301687065", "5924683 9 18341042007993379474", "59755656 520 18341890728223039093", "6669772 16 18128540354051315247", "7226269 152 18201441324546428625", "7471813 234 18051402161056272455", "7970288 3 18051129491006183150", "9862522 239 18116143373227365285", "9981440 41 18193843631175059897" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48579, 10, -2 }, { 1309, 10, -2 }, { 377, 10, -2 }, { 124, 10, -2 }, { 2304, 10, -2 }, { 272, 10, -2 }, { -2, 10, -2 }, { -9, 10, -1 }, { -156, 10, -2 }, { -812, 10, -2 }, { 59, 10, -2 }, { 82, 10, -2 }, { 26, 10, -2 }, { -16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1017677, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2769, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 9, 15, 13, 3, 22, 6, 12, 23, 8, 4, 21, 19, 2, 14, 17, 18, 11, 10, 7, 20, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "23", "1 -0.08", "10 -0.14", "12 0.14", "14 0.3", "16 0.08", "17 0.62", "18 0.03", "2 -0.53", "21 0.62", "22 0.44", "23 0.05", "24 -0.11", "25 0.18", "3 -0.57", "4 -0.57", "43 0.45", "44 0.37", "45 0.15", "5 -0.47", "6 -0.49", "7 -0.57", "8 -0.03", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 15 19 20 hydrophobe", "5 1 7 22 23 24 rings", "6 5 8 10 16 17 18 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 30 } } }