PC-Compounds ::= { { id { id cid 52120638 }, 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, 50, 51 }, element { cl, o, o, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 13, 16, 20, 11, 12, 14, 13, 15, 17, 7, 16, 20, 9, 10, 13, 27, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 16, 36, 37, 18, 38, 39, 40, 41, 42, 19, 43, 44, 45, 46, 47, 21, 22, 23, 24, 48, 25, 49, 26, 50, 26, 51 }, order { single, double, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 49, 50, 51 }, conformers { { x { { -80116, 10, -4 }, { 38537, 10, -4 }, { -2273, 10, -3 }, { 8248, 10, -4 }, { 54428, 10, -4 }, { -16884, 10, -4 }, { -29223, 10, -4 }, { 34623, 10, -4 }, { 24822, 10, -4 }, { 27094, 10, -4 }, { 15413, 10, -4 }, { 1762, 10, -3 }, { 42625, 10, -4 }, { -1082, 10, -4 }, { 58897, 10, -4 }, { -13482, 10, -4 }, { 63156, 10, -4 }, { 6778, 10, -3 }, { 72662, 10, -4 }, { -32241, 10, -4 }, { -43791, 10, -4 }, { -54058, 10, -4 }, { -44759, 10, -4 }, { -65292, 10, -4 }, { -55991, 10, -4 }, { -66257, 10, -4 }, { 40999, 10, -4 }, { 3001, 10, -3 }, { 18847, 10, -4 }, { 34204, 10, -4 }, { 21201, 10, -4 }, { 21172, 10, -4 }, { 8342, 10, -4 }, { 23437, 10, -4 }, { 12076, 10, -4 }, { 3608, 10, -4 }, { -448, 10, -3 }, { 50497, 10, -4 }, { 6447, 10, -3 }, { 637, 10, -2 }, { 5931, 10, -3 }, { 73133, 10, -4 }, { 62534, 10, -4 }, { 76518, 10, -4 }, { 79092, 10, -4 }, { 78428, 10, -4 }, { 64232, 10, -4 }, { -53516, 10, -4 }, { -36969, 10, -4 }, { -73216, 10, -4 }, { -56613, 10, -4 } }, y { { -24288, 10, -4 }, { -271, 10, -2 }, { 8501, 10, -4 }, { 7711, 10, -4 }, { -13774, 10, -4 }, { 25448, 10, -4 }, { 20794, 10, -4 }, { -3833, 10, -4 }, { -614, 10, -4 }, { -6181, 10, -4 }, { 10792, 10, -4 }, { 542, 10, -3 }, { -15959, 10, -4 }, { 18474, 10, -4 }, { -398, 10, -4 }, { 17982, 10, -4 }, { -24679, 10, -4 }, { 5988, 10, -4 }, { 19846, 10, -4 }, { 1091, 10, -3 }, { 2418, 10, -4 }, { 4143, 10, -4 }, { -7565, 10, -4 }, { -4114, 10, -4 }, { -15823, 10, -4 }, { -14098, 10, -4 }, { 484, 10, -3 }, { 2005, 10, -4 }, { -9528, 10, -4 }, { -7442, 10, -4 }, { -15438, 10, -4 }, { 20093, 10, -4 }, { 12208, 10, -4 }, { 14486, 10, -4 }, { 2889, 10, -4 }, { 28362, 10, -4 }, { 17477, 10, -4 }, { 6179, 10, -4 }, { -1267, 10, -4 }, { -24826, 10, -4 }, { -34302, 10, -4 }, { -23117, 10, -4 }, { 6667, 10, -4 }, { -394, 10, -4 }, { 23998, 10, -4 }, { 19442, 10, -4 }, { 26673, 10, -4 }, { 11859, 10, -4 }, { -9216, 10, -4 }, { -2657, 10, -4 }, { -23562, 10, -4 } }, z { { 876, 10, -4 }, { -3527, 10, -4 }, { -681, 10, -3 }, { -8868, 10, -4 }, { 6969, 10, -4 }, { 6571, 10, -4 }, { 10717, 10, -4 }, { -3765, 10, -4 }, { 7503, 10, -4 }, { -16847, 10, -4 }, { 3586, 10, -4 }, { -19952, 10, -4 }, { -146, 10, -4 }, { -12198, 10, -4 }, { 1077, 10, -3 }, { -3674, 10, -4 }, { 11125, 10, -4 }, { 16, 10, -3 }, { 4137, 10, -4 }, { 2624, 10, -4 }, { 2202, 10, -4 }, { 11486, 10, -4 }, { -7493, 10, -4 }, { 11076, 10, -4 }, { -7903, 10, -4 }, { 1381, 10, -4 }, { -5593, 10, -4 }, { 16782, 10, -4 }, { 9879, 10, -4 }, { -25107, 10, -4 }, { -16386, 10, -4 }, { 2612, 10, -4 }, { 11842, 10, -4 }, { -22085, 10, -4 }, { -29073, 10, -4 }, { -11407, 10, -4 }, { -22595, 10, -4 }, { 13037, 10, -4 }, { 20186, 10, -4 }, { 22048, 10, -4 }, { 7648, 10, -4 }, { 6933, 10, -4 }, { -9432, 10, -4 }, { -1635, 10, -4 }, { -3685, 10, -4 }, { 13432, 10, -4 }, { 5603, 10, -4 }, { 19128, 10, -4 }, { -14892, 10, -4 }, { 18373, 10, -4 }, { -1551, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031B4C3E00000003" }, { 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 { 438224, 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 { 30447, 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 17275102833884160337", "10378564 45 8142078767802383862", "10613725 11 10881399833624821372", "10670039 82 10809331253182012871", "10753850 27 18187085066273988799", "10794284 68 17628073718211949356", "10883706 17 17605563365207405307", "10939801 23 18271242837094075566", "11724838 91 18261110790821828596", "12166972 35 17894632565044434197", "12596602 18 18410290268645047536", "12633257 1 16272200921165335013", "13177829 20 18272089413676105200", "13668630 136 17095245817530447963", "13782708 43 17970342617105280098", "14251732 16 18413387644582647944", "14251751 18 18341896264604493609", "14251752 14 11674877796813434296", "14251764 18 18201719582792613551", "14394314 77 18412268303281030601", "15183329 4 7925914803061240880", "15188451 53 18408601440206794231", 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{ 1048286, 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 { 2907, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 16, 10, 39, 28, 54, 41, 27, 58, 33, 26, 29, 44, 23, 43, 30, 59, 45, 9, 14, 5, 31, 6, 36, 18, 47, 50, 42, 53, 40, 24, 48, 25, 15, 56, 8, 38, 51, 46, 49, 57, 12, 52, 17, 19, 35, 21, 11, 22, 13, 60, 32, 37, 20, 4, 7, 2, 34, 1, 55 } } } } }, 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 { "26", "1 -0.18", "11 0.27", "12 0.27", "13 0.57", "14 0.45", "15 0.3", "16 0.3", "17 0.3", "2 -0.57", "20 0.43", "21 0.05", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "3 -0.28", "4 -0.81", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "6 -0.34", "7 -0.34", "8 0.06" } }, { 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 { 82, 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 { "6", "1 19 hydrophobe", "1 2 acceptor", "1 4 cation", "5 3 6 7 16 20 rings", "6 21 22 23 24 25 26 rings", "6 4 8 9 10 11 12 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 1 } } }