PC-Compounds ::= { { id { id cid 58734536 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 2, 3, 4, 7, 43, 7, 9, 12, 8, 10, 12, 11, 11, 14, 15, 16, 22, 17, 18, 23, 13, 24, 19, 25, 20, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 20, 21, 39, 40, 41, 42 }, order { single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 12358, 10, -4 }, { 25764, 10, -4 }, { 2881, 10, -4 }, { 16342, 10, -4 }, { 14806, 10, -4 }, { -3574, 10, -4 }, { 5766, 10, -4 }, { -12817, 10, -4 }, { 2959, 10, -3 }, { -7914, 10, -4 }, { -8077, 10, -4 }, { 10145, 10, -4 }, { -17319, 10, -4 }, { -26659, 10, -4 }, { 364, 10, -2 }, { 36319, 10, -4 }, { -3319, 10, -4 }, { -3227, 10, -4 }, { -31038, 10, -4 }, { -35699, 10, -4 }, { -4073, 10, -3 }, { 33106, 10, -4 }, { -18733, 10, -4 }, { 17205, 10, -4 }, { -14875, 10, -4 }, { -31185, 10, -4 }, { 35504, 10, -4 }, { 4709, 10, -3 }, { 3203, 10, -3 }, { 35467, 10, -4 }, { 31782, 10, -4 }, { 47009, 10, -4 }, { -6804, 10, -4 }, { -7397, 10, -4 }, { 7584, 10, -4 }, { -7303, 10, -4 }, { -6646, 10, -4 }, { 7681, 10, -4 }, { -46363, 10, -4 }, { -4146, 10, -3 }, { -37566, 10, -4 }, { -5073, 10, -3 }, { 30178, 10, -4 } }, y { { 24497, 10, -4 }, { 23625, 10, -4 }, { 3305, 10, -3 }, { 27134, 10, -4 }, { -2485, 10, -4 }, { -18135, 10, -4 }, { 8142, 10, -4 }, { -7561, 10, -4 }, { -264, 10, -4 }, { -32468, 10, -4 }, { 5774, 10, -4 }, { -15598, 10, -4 }, { 16347, 10, -4 }, { -9928, 10, -4 }, { -5819, 10, -4 }, { -6047, 10, -4 }, { -40081, 10, -4 }, { -39841, 10, -4 }, { 13811, 10, -4 }, { 698, 10, -4 }, { 2515, 10, -3 }, { 9771, 10, -4 }, { -33647, 10, -4 }, { -23855, 10, -4 }, { 26756, 10, -4 }, { -19761, 10, -4 }, { -16708, 10, -4 }, { -3414, 10, -4 }, { -1433, 10, -4 }, { -16958, 10, -4 }, { -1965, 10, -4 }, { -362, 10, -3 }, { -35056, 10, -4 }, { -50251, 10, -4 }, { -40922, 10, -4 }, { -50008, 10, -4 }, { -34644, 10, -4 }, { -40669, 10, -4 }, { -1407, 10, -4 }, { 29419, 10, -4 }, { 32984, 10, -4 }, { 21932, 10, -4 }, { 32243, 10, -4 } }, z { { 388, 10, -4 }, { -8848, 10, -4 }, { -6497, 10, -4 }, { 14074, 10, -4 }, { 161, 10, -4 }, { -5, 10, -3 }, { 222, 10, -4 }, { 8, 10, -4 }, { 231, 10, -4 }, { -205, 10, -4 }, { 147, 10, -4 }, { 26, 10, -4 }, { 206, 10, -4 }, { -66, 10, -4 }, { -12404, 10, -4 }, { 12805, 10, -4 }, { 12346, 10, -4 }, { -12864, 10, -4 }, { 131, 10, -4 }, { -6, 10, -4 }, { 192, 10, -4 }, { 1788, 10, -4 }, { -255, 10, -4 }, { -23, 10, -4 }, { 1566, 10, -4 }, { -167, 10, -4 }, { -1315, 10, -3 }, { -12368, 10, -4 }, { -21441, 10, -4 }, { 13274, 10, -4 }, { 21912, 10, -4 }, { 12999, 10, -4 }, { 21439, 10, -4 }, { 12374, 10, -4 }, { 12938, 10, -4 }, { -13114, 10, -4 }, { -21885, 10, -4 }, { -13391, 10, -4 }, { -49, 10, -4 }, { 10245, 10, -4 }, { -6779, 10, -4 }, { -2909, 10, -4 }, { -10704, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "038037C800000001" }, { 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 { 816622, 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 { 40678, 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 { "10411042 1 17545885288144515598", "10693767 8 17842547453918352559", "10967382 1 18122344567083427509", "1100329 8 18337104669860463578", "11578080 2 16698083714357661562", "11680986 33 18124315166798302656", "116883 192 18054507177550996543", "12553582 1 16969993563346901395", "12592029 89 18337398119648834529", "12788726 201 18121494923515486043", "13140716 1 18410570674148943385", "13544592 271 18265332815997007971", "14178342 30 18269267959464952473", "14223421 5 17908707580842525874", "14790565 3 18337967683626044924", "15420108 30 17912618256114276843", "16945 1 18339079396944100650", "193761 8 18050005794126133231", "19591789 44 18409737274304505071", "20028762 73 18272932765334438135", "20511035 2 18056473078877117300", "20600515 1 18339913853946001456", "20645476 183 17968111836254905894", "20905425 154 17837217343526398932", "21421861 104 17612302352792075650", "21501502 16 18049718821913192962", "21524375 3 18409726262071941015", "23184049 29 18050279564248259906", "2334 1 18338515356322213229", "23402539 116 18271233925057879494", "23419403 2 13097980464125941012", "23558518 356 18194109939936211563", "23559900 14 18343309146269032492", "238 59 17683483344447742157", "2748010 2 18409165549770022757", "3060560 45 18340480063246629743", "3084891 72 18268714918080320838", "350125 39 18410300246012552201", "352729 6 18339364170877739751", "43471831 8 18120372060134424666", "484985 159 13343137914973652250", "58807428 26 18193260919491553650", "589210 1 18050287273519098016", "6138700 20 18051420561335128022", "7364860 26 17838050403799563775", "81228 2 17832420174336818083", "9709674 26 18126568053270433902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41841, 10, -2 }, { 553, 10, -2 }, { 483, 10, -2 }, { 103, 10, -2 }, { 239, 10, -2 }, { 301, 10, -2 }, { 6, 10, -2 }, { -277, 10, -2 }, { -3, 10, -2 }, { -8, 10, -1 }, { -8, 10, -2 }, { -78, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 88094, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2394, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2 } } } } }, 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 { "20", "1 1.49", "10 0.14", "12 -0.15", "13 -0.15", "14 -0.15", "19 -0.14", "2 -0.68", "20 -0.15", "21 0.14", "24 0.15", "25 0.15", "26 0.15", "3 -0.65", "39 0.15", "4 -0.65", "43 0.5", "5 -0.14", "6 -0.14", "7 -0.01", "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 { 3, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "3 10 17 18 hydrophobe", "3 9 15 16 hydrophobe", "4 1 2 3 4 anion", "6 5 6 7 8 11 12 rings", "6 8 11 13 14 19 20 rings" } } }, count { heavy-atom 21, 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 1 } } }