PC-Compounds ::= { { id { id cid 68116110 }, 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, 58, 59, 60 }, element { cl, cl, o, o, o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 18, 18, 19, 19, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 31 }, aid2 { 24, 24, 18, 21, 15, 47, 17, 48, 20, 49, 21, 26, 29, 14, 26, 42, 27, 29, 54, 30, 59, 60, 14, 15, 19, 32, 18, 33, 17, 34, 17, 20, 22, 23, 35, 24, 25, 20, 21, 36, 37, 38, 39, 40, 41, 43, 44, 45, 46, 27, 28, 50, 51, 52, 53, 30, 31, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 19, bottom 15, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 18, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 17, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 15, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 14, bottom 24, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 11, top 28, bottom 26, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 12, top 31, bottom 29, below 55, parity counterclockwise, type tetrahedral } }, 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, 58, 59, 60 }, conformers { { x { { -21495, 10, -4 }, { -12787, 10, -4 }, { 9676, 10, -4 }, { 17741, 10, -4 }, { 36268, 10, -4 }, { 38936, 10, -4 }, { 28412, 10, -4 }, { -18209, 10, -4 }, { -41758, 10, -4 }, { -3948, 10, -4 }, { -34621, 10, -4 }, { -67566, 10, -4 }, { 18644, 10, -4 }, { 3836, 10, -4 }, { 20479, 10, -4 }, { 38519, 10, -4 }, { 34796, 10, -4 }, { 2585, 10, -4 }, { 25085, 10, -4 }, { 33831, 10, -4 }, { 21458, 10, -4 }, { 539, 10, -2 }, { 32072, 10, -4 }, { -12042, 10, -4 }, { 8429, 10, -4 }, { -14424, 10, -4 }, { -2059, 10, -3 }, { -13681, 10, -4 }, { -44191, 10, -4 }, { -58191, 10, -4 }, { -61165, 10, -4 }, { 2383, 10, -3 }, { 63, 10, -4 }, { 13448, 10, -4 }, { 41621, 10, -4 }, { 57379, 10, -4 }, { 57312, 10, -4 }, { 58978, 10, -4 }, { 35284, 10, -4 }, { 21142, 10, -4 }, { 34872, 10, -4 }, { -1482, 10, -4 }, { -16611, 10, -4 }, { 795, 10, -3 }, { 3881, 10, -4 }, { 19181, 10, -4 }, { 24193, 10, -4 }, { 45764, 10, -4 }, { 34343, 10, -4 }, { -19601, 10, -4 }, { -18313, 10, -4 }, { -3083, 10, -4 }, { -14289, 10, -4 }, { -37466, 10, -4 }, { -5895, 10, -3 }, { -60453, 10, -4 }, { -53981, 10, -4 }, { -71208, 10, -4 }, { -6603, 10, -3 }, { -77086, 10, -4 } }, y { { -23934, 10, -4 }, { -44085, 10, -4 }, { -2568, 10, -3 }, { 12043, 10, -4 }, { 2906, 10, -3 }, { -2014, 10, -4 }, { -25353, 10, -4 }, { 9117, 10, -4 }, { -1605, 10, -4 }, { 423, 10, -4 }, { 18006, 10, -4 }, { 7825, 10, -4 }, { -373, 10, -3 }, { -7924, 10, -4 }, { 1095, 10, -3 }, { 14525, 10, -4 }, { 15583, 10, -4 }, { -22821, 10, -4 }, { -7097, 10, -4 }, { 1163, 10, -4 }, { -20034, 10, -4 }, { 15961, 10, -4 }, { 25998, 10, -4 }, { -26952, 10, -4 }, { -32043, 10, -4 }, { 8312, 10, -4 }, { 16428, 10, -4 }, { 29901, 10, -4 }, { 873, 10, -3 }, { 12546, 10, -4 }, { 67, 10, -2 }, { -9771, 10, -4 }, { -6447, 10, -4 }, { 17687, 10, -4 }, { 9508, 10, -4 }, { 2558, 10, -3 }, { 15353, 10, -4 }, { 8004, 10, -4 }, { 35841, 10, -4 }, { 25647, 10, -4 }, { 25391, 10, -4 }, { 444, 10, -4 }, { -21485, 10, -4 }, { -42683, 10, -4 }, { -30521, 10, -4 }, { -30305, 10, -4 }, { 655, 10, -3 }, { 31085, 10, -4 }, { -9691, 10, -4 }, { 10877, 10, -4 }, { 35852, 10, -4 }, { 28629, 10, -4 }, { 35681, 10, -4 }, { 25835, 10, -4 }, { 2347, 10, -3 }, { -424, 10, -3 }, { 10365, 10, -4 }, { 9452, 10, -4 }, { 12588, 10, -4 }, { 10112, 10, -4 } }, z { { 17636, 10, -4 }, { -1506, 10, -4 }, { -7079, 10, -4 }, { 27283, 10, -4 }, { 15103, 10, -4 }, { -22927, 10, -4 }, { -19376, 10, -4 }, { 16127, 10, -4 }, { -14226, 10, -4 }, { 27, 10, -4 }, { -4063, 10, -4 }, { -13254, 10, -4 }, { 8948, 10, -4 }, { 8983, 10, -4 }, { 13284, 10, -4 }, { -4507, 10, -4 }, { 10587, 10, -4 }, { 5262, 10, -4 }, { -4256, 10, -4 }, { -1042, 10, -3 }, { -10783, 10, -4 }, { -5474, 10, -4 }, { -12635, 10, -4 }, { 2955, 10, -4 }, { 16108, 10, -4 }, { 4458, 10, -4 }, { -6857, 10, -4 }, { -8274, 10, -4 }, { -8031, 10, -4 }, { -3406, 10, -4 }, { 10315, 10, -4 }, { 16513, 10, -4 }, { 19173, 10, -4 }, { 8294, 10, -4 }, { 16691, 10, -4 }, { -1567, 10, -4 }, { -15876, 10, -4 }, { 99, 10, -4 }, { -9058, 10, -4 }, { -12157, 10, -4 }, { -23221, 10, -4 }, { -9828, 10, -4 }, { -5344, 10, -4 }, { 13623, 10, -4 }, { 25942, 10, -4 }, { 17302, 10, -4 }, { 32052, 10, -4 }, { 15442, 10, -4 }, { -26647, 10, -4 }, { -16263, 10, -4 }, { -16215, 10, -4 }, { -1068, 10, -3 }, { 1019, 10, -4 }, { 1757, 10, -4 }, { -2833, 10, -4 }, { 10252, 10, -4 }, { 17731, 10, -4 }, { 1371, 10, -3 }, { -22135, 10, -4 }, { -10423, 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 "040F5E8E00000001" }, { 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 { 835276, 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 { 76153, 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 { "10165383 225 18047787873384042808", "10498660 4 18260275160987589221", "11578080 2 18262249905694565254", "12730499 353 18341899588445074033", "12788726 201 17539406939588997034", "1361 2 18335420171287685517", "13617811 41 18334566950692143941", "13726171 33 17973742551133534016", "144659 39 17676489505538977193", "14790565 3 18335706083055342029", "14955137 171 17831285108696148074", "15297060 5 18339087080624717169", "15968369 153 17764589120582131455", "16728300 4 16954466436153903208", "17909252 39 16917067707443689146", "1813 80 12391510884158382642", "20775438 99 18129643284230589431", "21304303 94 18272931592106330215", "22149856 69 18115609062886085473", "22182313 1 18264507203024054771", "23559900 14 17755848728811294289", "238 59 18264775354748254555", "3052486 1 18115302418219137298", "350125 39 18334292020459134202", "437795 51 18271537455102884563", "469060 322 17240758549674109823", "484989 97 18338252499791841143", "57527452 28 15912760558619623646", "58260988 393 17170688957777233882", "6442390 28 18410289220530530707", "70251023 43 18056203458136809071", "81228 2 17976557309653430338" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58568, 10, -2 }, { 1085, 10, -2 }, { 431, 10, -2 }, { 188, 10, -2 }, { 1359, 10, -2 }, { 375, 10, -2 }, { 38, 10, -2 }, { -902, 10, -2 }, { -309, 10, -2 }, { -1, 10, -1 }, { -11, 10, -2 }, { -101, 10, -2 }, { 5, 10, -2 }, { 149, 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 { 1197301, 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 { 3385, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 33, 37, 26, 17, 32, 5, 23, 20, 11, 3, 27, 22, 29, 14, 18, 16, 10, 19, 21, 24, 30, 12, 25, 38, 28, 6, 8, 31, 4, 35, 15, 13, 2, 36, 9, 34 } } } } }, 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 { "33", "1 -0.29", "10 -0.73", "11 -0.73", "12 -0.99", "13 0.14", "14 0.3", "15 0.28", "16 0.14", "17 0.28", "18 0.28", "19 -0.12", "2 -0.29", "20 -0.06", "21 0.71", "24 0.58", "26 0.57", "27 0.36", "29 0.57", "3 -0.43", "30 0.33", "4 -0.68", "42 0.37", "47 0.4", "48 0.4", "49 0.45", "5 -0.68", "54 0.37", "59 0.36", "6 -0.53", "60 0.36", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { "15", "1 10 donor", "1 11 donor", "1 12 cation", "1 12 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 16 22 23 hydrophobe", "6 13 15 16 17 19 20 rings", "6 3 13 14 18 19 21 rings" } } }, count { heavy-atom 31, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }