PC-Compounds ::= { { id { id cid 70680548 }, 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, 49 }, element { s, o, o, n, n, n, c, c, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 17, 16, 22, 11, 16, 21, 9, 22, 36, 13, 22, 42, 8, 9, 27, 28, 10, 29, 30, 31, 32, 20, 33, 34, 12, 14, 18, 14, 19, 35, 16, 17, 23, 24, 19, 37, 38, 39, 40, 41, 43, 44, 45, 25, 46, 26, 47, 26, 48, 49 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 49 }, conformers { { x { { -35099, 10, -4 }, { -46224, 10, -4 }, { 33642, 10, -4 }, { -25131, 10, -4 }, { 45074, 10, -4 }, { 21948, 10, -4 }, { 63614, 10, -4 }, { 64336, 10, -4 }, { 58373, 10, -4 }, { 69951, 10, -4 }, { -15181, 10, -4 }, { -18351, 10, -4 }, { 856, 10, -3 }, { -1545, 10, -4 }, { -40439, 10, -4 }, { -3752, 10, -3 }, { -40385, 10, -4 }, { -8104, 10, -4 }, { 5279, 10, -4 }, { 70372, 10, -4 }, { -21793, 10, -4 }, { 33469, 10, -4 }, { -44415, 10, -4 }, { -4422, 10, -3 }, { -48144, 10, -4 }, { -48067, 10, -4 }, { 57124, 10, -4 }, { 73581, 10, -4 }, { 70653, 10, -4 }, { 54362, 10, -4 }, { 58215, 10, -4 }, { 64831, 10, -4 }, { 63779, 10, -4 }, { 80071, 10, -4 }, { 1381, 10, -4 }, { 44143, 10, -4 }, { -1046, 10, -3 }, { 12473, 10, -4 }, { 76708, 10, -4 }, { 60343, 10, -4 }, { 74439, 10, -4 }, { 23591, 10, -4 }, { -15933, 10, -4 }, { -30849, 10, -4 }, { -16233, 10, -4 }, { -44657, 10, -4 }, { -4419, 10, -3 }, { -51172, 10, -4 }, { -50996, 10, -4 } }, y { { -14176, 10, -4 }, { -1491, 10, -4 }, { -14247, 10, -4 }, { -8047, 10, -4 }, { -10622, 10, -4 }, { -1043, 10, -3 }, { 1762, 10, -4 }, { 1181, 10, -3 }, { -11736, 10, -4 }, { 25231, 10, -4 }, { -9626, 10, -4 }, { -12284, 10, -4 }, { -11074, 10, -4 }, { -9244, 10, -4 }, { 7138, 10, -4 }, { -145, 10, -3 }, { 2343, 10, -4 }, { -14186, 10, -4 }, { -1352, 10, -3 }, { 35357, 10, -4 }, { -13397, 10, -4 }, { -11989, 10, -4 }, { 20329, 10, -4 }, { 10831, 10, -4 }, { 28736, 10, -4 }, { 23983, 10, -4 }, { 5706, 10, -4 }, { 388, 10, -4 }, { 7801, 10, -4 }, { 13441, 10, -4 }, { -18812, 10, -4 }, { -1587, 10, -3 }, { 29217, 10, -4 }, { 23849, 10, -4 }, { -7212, 10, -4 }, { -876, 10, -3 }, { -16279, 10, -4 }, { -15078, 10, -4 }, { 31811, 10, -4 }, { 37226, 10, -4 }, { 44871, 10, -4 }, { -8596, 10, -4 }, { -5946, 10, -4 }, { -15461, 10, -4 }, { -22781, 10, -4 }, { 24174, 10, -4 }, { 7347, 10, -4 }, { 38962, 10, -4 }, { 30512, 10, -4 } }, z { { 13524, 10, -4 }, { -23706, 10, -4 }, { 16164, 10, -4 }, { -1618, 10, -3 }, { -3599, 10, -4 }, { -3881, 10, -4 }, { 6684, 10, -4 }, { -4813, 10, -4 }, { 1935, 10, -4 }, { -127, 10, -4 }, { -5898, 10, -4 }, { 7571, 10, -4 }, { -4, 10, -4 }, { -9468, 10, -4 }, { -3269, 10, -4 }, { -14956, 10, -4 }, { 9846, 10, -4 }, { 17015, 10, -4 }, { 13251, 10, -4 }, { -11462, 10, -4 }, { -29423, 10, -4 }, { 4088, 10, -4 }, { -588, 10, -3 }, { 20308, 10, -4 }, { 4598, 10, -4 }, { 17683, 10, -4 }, { 146, 10, -2 }, { 11039, 10, -4 }, { -12835, 10, -4 }, { -9064, 10, -4 }, { 10293, 10, -4 }, { -5883, 10, -4 }, { 8009, 10, -4 }, { 3852, 10, -4 }, { -19753, 10, -4 }, { -13536, 10, -4 }, { 27433, 10, -4 }, { 21162, 10, -4 }, { -19655, 10, -4 }, { -15432, 10, -4 }, { -7895, 10, -4 }, { -13749, 10, -4 }, { -34892, 10, -4 }, { -35208, 10, -4 }, { -28492, 10, -4 }, { -16049, 10, -4 }, { 30612, 10, -4 }, { 2545, 10, -4 }, { 25853, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367FE40000000C" }, { 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 { 836694, 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 { 40661, 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 { "10 15 15791736308653663462", "10319926 262 14418406642928985762", "105312 117 17274822407301372471", "10554248 39 17488749965597470766", "10638233 991 18343299305987617788", "12422481 6 16225768519275741734", "12895837 130 18201722808693302873", "13690498 29 16485831700529947294", "13782708 43 10303818662124900464", "14211702 104 10881398721413220336", "15064981 194 17489868242074844625", "15183329 4 17203609298518466224", "17780758 139 12685096964712012775", "17870717 6 14836404735354103483", "17913733 40 17168141192052291042", "18927931 339 13840276836216908987", "19377110 9 13695878043134889590", "19958102 18 14979960238105273052", "20058555 10 18336833078136900528", "20567600 247 9511465503204749364", "20691028 202 18335422326860367992", "21033648 29 16950275183226753109", "21599406 157 15913334623922194812", "21756936 100 18337953385916559491", "22122407 14 18339648936121263432", "23379529 103 12101548803585544797", "23569914 152 12316676869021676536", "2748736 6 18336822083231262152", "2838139 119 18411698773321433104", "328310 630 18410014368710167980", "3504750 166 8213327116918762262", "4169191 19 18115026433012952364", "4258327 124 18272087176441502613", "5104073 3 15719663248237919312", "5364581 5 15936698163258125092", "57724786 102 18335138679420944042", "6034566 193 18273217503694808006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51224, 10, -2 }, { 1795, 10, -2 }, { 298, 10, -2 }, { 215, 10, -2 }, { 3609, 10, -2 }, { 316, 10, -2 }, { -94, 10, -2 }, { 1626, 10, -2 }, { 11, 10, -2 }, { 208, 10, -2 }, { 22, 10, -2 }, { -323, 10, -2 }, { -49, 10, -2 }, { -259, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1071909, 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 { 2894, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 12, 106, 79, 38, 73, 58, 74, 82, 125, 99, 63, 21, 132, 129, 41, 121, 53, 75, 100, 31, 2, 94, 118, 24, 80, 39, 66, 45, 49, 64, 92, 88, 27, 90, 70, 124, 77, 71, 60, 98, 87, 123, 59, 3, 112, 51, 15, 65, 131, 114, 46, 10, 113, 13, 30, 6, 96, 76, 122, 9, 108, 78, 105, 5, 104, 109, 111, 115, 22, 42, 81, 110, 61, 8, 91, 95, 128, 85, 62, 47, 56, 119, 14, 18, 50, 19, 69, 130, 4, 107, 43, 120, 17, 84, 86, 126, 93, 36, 67, 101, 57, 20, 40, 102, 32, 25, 72, 52, 83, 16, 89, 44, 127, 23, 11, 116, 33, 55, 28, 35, 1, 97, 29, 117, 7, 103, 26, 37, 48, 54, 34, 68 } } } } }, 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 { "31", "1 -0.2", "11 0.12", "12 0.1", "13 0.12", "14 -0.15", "15 0.09", "16 0.54", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "21 0.3", "22 0.69", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "4 -0.48", "42 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "6 -0.55", "9 0.3" } }, { 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 { 74, 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 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 5 donor", "1 6 donor", "6 11 12 13 14 18 19 rings", "6 15 17 23 24 25 26 rings", "7 1 4 11 12 15 16 17 rings" } } }, count { heavy-atom 26, 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 3 } } }