PC-Compounds ::= { { id { id cid 69758093 }, 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 }, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 16, 20, 12, 13, 38, 11, 16, 39, 14, 20, 44, 20, 21, 51, 9, 10, 11, 27, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 36, 37, 15, 16, 40, 17, 41, 42, 18, 19, 43, 45, 46, 47, 48, 49, 50, 22, 23, 24, 52, 25, 53, 26, 54, 26, 55 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 16, bottom 15, below 40, 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 }, conformers { { x { { 8267, 10, -3 }, { -13704, 10, -4 }, { 16548, 10, -4 }, { -66956, 10, -4 }, { -16987, 10, -4 }, { 9046, 10, -4 }, { 31125, 10, -4 }, { -39741, 10, -4 }, { -47918, 10, -4 }, { -44586, 10, -4 }, { -24821, 10, -4 }, { -6292, 10, -3 }, { -59718, 10, -4 }, { -4624, 10, -4 }, { -11322, 10, -4 }, { -12038, 10, -4 }, { -26191, 10, -4 }, { -27622, 10, -4 }, { -32461, 10, -4 }, { 18848, 10, -4 }, { 43428, 10, -4 }, { 54764, 10, -4 }, { 44226, 10, -4 }, { 66897, 10, -4 }, { 5636, 10, -3 }, { 67695, 10, -4 }, { -41473, 10, -4 }, { -45265, 10, -4 }, { -45499, 10, -4 }, { -41928, 10, -4 }, { -39721, 10, -4 }, { -22588, 10, -4 }, { -21526, 10, -4 }, { -68407, 10, -4 }, { -65738, 10, -4 }, { -62383, 10, -4 }, { -6288, 10, -3 }, { -76972, 10, -4 }, { -15128, 10, -4 }, { -4468, 10, -4 }, { -5686, 10, -4 }, { -10527, 10, -4 }, { -31848, 10, -4 }, { 1153, 10, -3 }, { -24448, 10, -4 }, { -38093, 10, -4 }, { -21747, 10, -4 }, { -31739, 10, -4 }, { -43061, 10, -4 }, { -27416, 10, -4 }, { 31327, 10, -4 }, { 54277, 10, -4 }, { 35904, 10, -4 }, { 75649, 10, -4 }, { 56848, 10, -4 } }, y { { 19031, 10, -4 }, { -401, 10, -3 }, { 1835, 10, -4 }, { 20162, 10, -4 }, { 6183, 10, -4 }, { -14386, 10, -4 }, { -8033, 10, -4 }, { 14188, 10, -4 }, { 25924, 10, -4 }, { 10643, 10, -4 }, { 17396, 10, -4 }, { 23192, 10, -4 }, { 8509, 10, -4 }, { -14571, 10, -4 }, { -28177, 10, -4 }, { -367, 10, -3 }, { -28831, 10, -4 }, { -2572, 10, -3 }, { -42445, 10, -4 }, { -6027, 10, -4 }, { -1571, 10, -4 }, { -4862, 10, -4 }, { 8094, 10, -4 }, { 1509, 10, -4 }, { 14465, 10, -4 }, { 11172, 10, -4 }, { 5461, 10, -4 }, { 27713, 10, -4 }, { 35106, 10, -4 }, { 18668, 10, -4 }, { 1532, 10, -4 }, { 2586, 10, -3 }, { 20042, 10, -4 }, { 32041, 10, -4 }, { 14936, 10, -4 }, { -424, 10, -4 }, { 6676, 10, -4 }, { 18265, 10, -4 }, { 5651, 10, -4 }, { -1233, 10, -3 }, { -35888, 10, -4 }, { -30847, 10, -4 }, { -21321, 10, -4 }, { -20004, 10, -4 }, { -15568, 10, -4 }, { -2661, 10, -3 }, { -32687, 10, -4 }, { -44715, 10, -4 }, { -42573, 10, -4 }, { -50454, 10, -4 }, { -14965, 10, -4 }, { -12375, 10, -4 }, { 11177, 10, -4 }, { -1157, 10, -4 }, { 21978, 10, -4 } }, z { { 5853, 10, -4 }, { -19641, 10, -4 }, { 1036, 10, -3 }, { 5596, 10, -4 }, { 963, 10, -4 }, { -4313, 10, -4 }, { -5172, 10, -4 }, { -3661, 10, -4 }, { -9205, 10, -4 }, { 10454, 10, -4 }, { -3697, 10, -4 }, { -8151, 10, -4 }, { 10725, 10, -4 }, { 209, 10, -4 }, { -2099, 10, -4 }, { -7466, 10, -4 }, { 1948, 10, -4 }, { 16872, 10, -4 }, { -1093, 10, -4 }, { 1201, 10, -4 }, { -2542, 10, -4 }, { -9974, 10, -4 }, { 7485, 10, -4 }, { -738, 10, -3 }, { 1008, 10, -3 }, { 2649, 10, -4 }, { -10116, 10, -4 }, { -19692, 10, -4 }, { -3693, 10, -4 }, { 1746, 10, -3 }, { 14057, 10, -4 }, { 2891, 10, -4 }, { -13808, 10, -4 }, { -11557, 10, -4 }, { -14803, 10, -4 }, { 4941, 10, -4 }, { 21053, 10, -4 }, { 5819, 10, -4 }, { 10931, 10, -4 }, { 10921, 10, -4 }, { 3324, 10, -4 }, { -12728, 10, -4 }, { -3696, 10, -4 }, { -124, 10, -2 }, { 19344, 10, -4 }, { 19979, 10, -4 }, { 22952, 10, -4 }, { -11781, 10, -4 }, { 1654, 10, -4 }, { 4417, 10, -4 }, { -12609, 10, -4 }, { -17815, 10, -4 }, { 13653, 10, -4 }, { -1325, 10, -3 }, { 17923, 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 "04286C8D00000001" }, { 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 { 43947, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50797, 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 18186520999418574288", "10411042 1 17833268997768012043", "10835480 77 18131349735557518760", "12597179 24 18272657801111358535", "15183329 4 15985102990203153252", "15338160 23 18262799691213917103", "15778101 99 18410854382766545318", "16126227 98 18411421704617346577", "17844677 252 18266180716014488072", "19377110 9 17095517422862080130", "21033648 29 18187929400746622565", "21236236 1 18341612650792546575", "21304303 172 18194401315578125759", "21756936 100 18411411817607568335", "22224240 67 18410015395602821657", "23198884 109 15985100799600981817", "3004659 81 12103553178701299276", "4073 2 18410856590570016238", "4403749 210 18261109665418882901", "4938544 92 18335706082559346531", "5104073 3 18187356641578462322", "5171179 24 17914044567650634761", "5486654 2 18411700942459174541", "56616090 163 18412827958588210726", "5758199 1 18341898442485618409", "59682541 35 18334304167217439233", "5969126 39 18127965524118379607", "59755656 520 18334289846994770263", "6327066 14 18336542729693679805" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50527, 10, -2 }, { 2032, 10, -2 }, { 37, 10, -1 }, { 122, 10, -2 }, { 261, 10, -1 }, { 331, 10, -2 }, { -3, 10, -2 }, { -1771, 10, -2 }, { -232, 10, -2 }, { -729, 10, -2 }, { -5, 10, -2 }, { -46, 10, -2 }, { 0, 10, 0 }, { 18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1016157, 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 { 2949, 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, 91, 99, 60, 10, 109, 114, 113, 51, 22, 92, 79, 9, 47, 93, 7, 102, 116, 76, 66, 110, 42, 104, 105, 75, 71, 97, 85, 86, 64, 16, 94, 115, 18, 72, 77, 68, 30, 49, 111, 118, 65, 24, 106, 80, 46, 32, 15, 37, 82, 45, 87, 54, 11, 4, 112, 48, 74, 88, 40, 98, 2, 100, 20, 38, 29, 55, 89, 107, 43, 90, 67, 62, 41, 44, 103, 26, 17, 3, 84, 57, 70, 69, 28, 35, 83, 96, 13, 117, 31, 34, 36, 63, 39, 21, 6, 50, 53, 81, 23, 19, 27, 59, 12, 5, 61, 25, 78, 33, 95, 73, 101, 56, 8, 52, 58, 108, 14 } } } } }, 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 { "27", "1 -0.18", "11 0.3", "12 0.27", "13 0.27", "14 0.36", "16 0.57", "2 -0.57", "20 0.69", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "3 -0.57", "38 0.36", "39 0.37", "4 -0.9", "44 0.37", "5 -0.73", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.73", "7 -0.55" } }, { 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 { 112, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "3 17 18 19 hydrophobe", "6 21 22 23 24 25 26 rings", "6 4 8 9 10 12 13 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }