PC-Compounds ::= { { id { id cid 70560228 }, 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, 52, 53, 54, 55, 56, 57 }, element { 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 3, 13, 14, 14, 18, 4, 5, 6, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 15, 34, 35, 16, 36, 37, 17, 38, 39, 18, 40, 41, 19, 42, 43, 20, 44, 45, 21, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, 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, single, double, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 474, 10, -4 }, { 881, 10, -4 }, { 4, 10, -3 }, { -293, 10, -4 }, { 12602, 10, -4 }, { -12605, 10, -4 }, { -1069, 10, -4 }, { 26213, 10, -4 }, { -26154, 10, -4 }, { -441, 10, -4 }, { 37711, 10, -4 }, { -38138, 10, -4 }, { 954, 10, -4 }, { 448, 10, -4 }, { -884, 10, -4 }, { 51282, 10, -4 }, { -51943, 10, -4 }, { 1198, 10, -4 }, { 442, 10, -4 }, { 62732, 10, -4 }, { -63451, 10, -4 }, { -8779, 10, -4 }, { 8581, 10, -4 }, { 1188, 10, -3 }, { 12456, 10, -4 }, { -1202, 10, -3 }, { -12461, 10, -4 }, { 7227, 10, -4 }, { -10388, 10, -4 }, { 27073, 10, -4 }, { 2717, 10, -3 }, { -27026, 10, -4 }, { -26858, 10, -4 }, { -8782, 10, -4 }, { 8792, 10, -4 }, { 36704, 10, -4 }, { 37139, 10, -4 }, { -37075, 10, -4 }, { -37702, 10, -4 }, { 1097, 10, -4 }, { 128, 10, -4 }, { 7197, 10, -4 }, { -10309, 10, -4 }, { 5228, 10, -3 }, { 51994, 10, -4 }, { -52613, 10, -4 }, { -53064, 10, -4 }, { 159, 10, -3 }, { 996, 10, -3 }, { 42, 10, -4 }, { -7671, 10, -4 }, { 62499, 10, -4 }, { 62207, 10, -4 }, { 72339, 10, -4 }, { -62851, 10, -4 }, { -73033, 10, -4 }, { -63309, 10, -4 } }, y { { -16851, 10, -4 }, { -38544, 10, -4 }, { -3782, 10, -4 }, { 9105, 10, -4 }, { -3395, 10, -4 }, { -4194, 10, -4 }, { 22566, 10, -4 }, { -2954, 10, -4 }, { -4614, 10, -4 }, { 34261, 10, -4 }, { -3406, 10, -4 }, { -4186, 10, -4 }, { -17699, 10, -4 }, { -29612, 10, -4 }, { 4797, 10, -3 }, { -2522, 10, -4 }, { -359, 10, -3 }, { -31183, 10, -4 }, { 59601, 10, -4 }, { -3301, 10, -4 }, { -3671, 10, -4 }, { 8521, 10, -4 }, { 922, 10, -3 }, { 5136, 10, -4 }, { -12279, 10, -4 }, { -12968, 10, -4 }, { 4454, 10, -4 }, { 23555, 10, -4 }, { 23268, 10, -4 }, { 6237, 10, -4 }, { -1139, 10, -3 }, { 3931, 10, -4 }, { -13658, 10, -4 }, { 3349, 10, -3 }, { 33505, 10, -4 }, { 4889, 10, -4 }, { -12709, 10, -4 }, { 4537, 10, -4 }, { -13017, 10, -4 }, { -9116, 10, -4 }, { -31846, 10, -4 }, { 48628, 10, -4 }, { 48984, 10, -4 }, { -10684, 10, -4 }, { 6884, 10, -4 }, { 5454, 10, -4 }, { -12135, 10, -4 }, { -35965, 10, -4 }, { 59124, 10, -4 }, { 6912, 10, -3 }, { 59489, 10, -4 }, { -12755, 10, -4 }, { 4908, 10, -4 }, { -264, 10, -3 }, { 494, 10, -3 }, { -3226, 10, -4 }, { -12785, 10, -4 } }, z { { -7227, 10, -4 }, { -11957, 10, -4 }, { 1168, 10, -4 }, { -7799, 10, -4 }, { 10609, 10, -4 }, { 10514, 10, -4 }, { -414, 10, -4 }, { 3495, 10, -4 }, { 3275, 10, -4 }, { -10308, 10, -4 }, { 13603, 10, -4 }, { 12842, 10, -4 }, { -20857, 10, -4 }, { -2322, 10, -4 }, { -3522, 10, -4 }, { 6624, 10, -4 }, { 6256, 10, -4 }, { -23537, 10, -4 }, { -13232, 10, -4 }, { 16595, 10, -4 }, { 16195, 10, -4 }, { -1473, 10, -3 }, { -14252, 10, -4 }, { 17462, 10, -4 }, { 17068, 10, -4 }, { 1709, 10, -3 }, { 17261, 10, -4 }, { 6653, 10, -4 }, { 529, 10, -3 }, { -2395, 10, -4 }, { -3427, 10, -4 }, { -3512, 10, -4 }, { -2869, 10, -4 }, { -17393, 10, -4 }, { -16187, 10, -4 }, { 20708, 10, -4 }, { 19385, 10, -4 }, { 19419, 10, -4 }, { 19344, 10, -4 }, { -2741, 10, -3 }, { 825, 10, -3 }, { 3861, 10, -4 }, { 1988, 10, -4 }, { -626, 10, -4 }, { 104, 10, -3 }, { 96, 10, -4 }, { -522, 10, -4 }, { -33215, 10, -4 }, { -18617, 10, -4 }, { -7845, 10, -4 }, { -20577, 10, -4 }, { 22109, 10, -4 }, { 23819, 10, -4 }, { 11393, 10, -4 }, { 22925, 10, -4 }, { 10926, 10, -4 }, { 22256, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434A9E400000001" }, { 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 { 192984, 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 { 40601, 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 { "10756046 70 18195809789191688631", "11297750 10 17694241975320551055", "11578080 2 17698458632387977665", "12788726 201 18041573459739598912", "13134695 92 18187928425741410709", "14943834 7 17620470641743519422", "14955137 171 18335430109271873915", "15775530 1 17764593109788968019", "17980427 23 18341613788985117295", "22224240 67 17917708015814433211", "23419403 2 17272024060156982796", "23558518 356 17399771831915481629", "3250762 1 17691971461991082158", "81228 2 17839706552042541226", "9981440 41 17621281712527531728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42221, 10, -2 }, { 931, 10, -2 }, { 61, 10, -1 }, { 193, 10, -2 }, { 73, 10, -2 }, { 1219, 10, -2 }, { 67, 10, -2 }, { -371, 10, -2 }, { -1002, 10, -2 }, { -4, 10, -2 }, { 539, 10, -2 }, { -14, 10, -2 }, { -117, 10, -2 }, { 11, 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 { 801126, 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 { 2643, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 23, 51, 22, 36, 21, 53, 57, 12, 16, 50, 45, 60, 27, 59, 33, 5, 61, 41, 55, 19, 58, 49, 10, 40, 11, 34, 25, 35, 28, 48, 38, 54, 18, 13, 52, 24, 30, 14, 39, 20, 29, 2, 46, 56, 47, 26, 42, 4, 43, 8, 9, 44, 17, 31, 3, 32, 6, 15, 7 } } } } }, 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 { "9", "1 0.05", "13 -0.3", "14 0.04", "18 0.08", "2 -0.57", "3 0.26", "40 0.15", "41 0.15", "48 0.15" } }, { 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 { 13, 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 19 hydrophobe", "1 20 hydrophobe", "1 21 hydrophobe", "3 1 2 14 cation", "4 4 7 10 15 hydrophobe", "4 5 8 11 16 hydrophobe", "4 6 9 12 17 hydrophobe", "5 1 2 13 14 18 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 } } }