PC-Compounds ::= { { id { id cid 71219385 }, 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 { f, f, o, o, o, o, o, n, c, c, c, 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, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 30 }, aid2 { 28, 29, 9, 21, 10, 22, 11, 48, 12, 49, 27, 55, 15, 16, 47, 11, 13, 31, 12, 14, 32, 15, 33, 16, 34, 17, 35, 36, 18, 37, 38, 39, 40, 41, 42, 19, 43, 44, 20, 45, 46, 21, 23, 22, 24, 25, 26, 27, 50, 29, 51, 28, 52, 30, 53, 28, 30, 54 }, order { 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 14, bottom 12, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 15, bottom 9, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 16, bottom 10, below 34, 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 { { -32399, 10, -4 }, { -24823, 10, -4 }, { -2336, 10, -4 }, { 23096, 10, -4 }, { 20377, 10, -4 }, { 51697, 10, -4 }, { -51582, 10, -4 }, { 28381, 10, -4 }, { 1551, 10, -4 }, { 31479, 10, -4 }, { 14055, 10, -4 }, { 42623, 10, -4 }, { -9626, 10, -4 }, { 23545, 10, -4 }, { 24038, 10, -4 }, { 37549, 10, -4 }, { -21715, 10, -4 }, { 12899, 10, -4 }, { -24469, 10, -4 }, { 5759, 10, -4 }, { -14727, 10, -4 }, { 11233, 10, -4 }, { -36834, 10, -4 }, { -6422, 10, -4 }, { -17478, 10, -4 }, { 4413, 10, -4 }, { -39514, 10, -4 }, { -29858, 10, -4 }, { -13154, 10, -4 }, { -7759, 10, -4 }, { 39, 10, -2 }, { 35892, 10, -4 }, { 11502, 10, -4 }, { 4812, 10, -3 }, { -12512, 10, -4 }, { -6545, 10, -4 }, { 29939, 10, -4 }, { 18294, 10, -4 }, { 32819, 10, -4 }, { 19672, 10, -4 }, { 33069, 10, -4 }, { 46311, 10, -4 }, { -30415, 10, -4 }, { -19811, 10, -4 }, { 17574, 10, -4 }, { 5801, 10, -4 }, { 3285, 10, -3 }, { 14819, 10, -4 }, { 5527, 10, -3 }, { -44386, 10, -4 }, { -10767, 10, -4 }, { -9986, 10, -4 }, { 8553, 10, -4 }, { -13032, 10, -4 }, { -57029, 10, -4 } }, y { { -8697, 10, -4 }, { -35562, 10, -4 }, { 20199, 10, -4 }, { -10302, 10, -4 }, { 36712, 10, -4 }, { -10983, 10, -4 }, { -46, 10, -2 }, { 14576, 10, -4 }, { 26068, 10, -4 }, { -15485, 10, -4 }, { 34382, 10, -4 }, { -535, 10, -3 }, { 34727, 10, -4 }, { -17846, 10, -4 }, { 27459, 10, -4 }, { 8032, 10, -4 }, { 25944, 10, -4 }, { -2843, 10, -3 }, { 16733, 10, -4 }, { -25645, 10, -4 }, { 14323, 10, -4 }, { -16953, 10, -4 }, { 10211, 10, -4 }, { -31994, 10, -4 }, { 5836, 10, -4 }, { -14354, 10, -4 }, { 1637, 10, -4 }, { -514, 10, -4 }, { -29483, 10, -4 }, { -20637, 10, -4 }, { 17973, 10, -4 }, { -24946, 10, -4 }, { 44084, 10, -4 }, { -3587, 10, -4 }, { 42402, 10, -4 }, { 39857, 10, -4 }, { -21043, 10, -4 }, { -8729, 10, -4 }, { 33968, 10, -4 }, { 26324, 10, -4 }, { 6802, 10, -4 }, { 14454, 10, -4 }, { 32302, 10, -4 }, { 19879, 10, -4 }, { -3833, 10, -3 }, { -28572, 10, -4 }, { 15837, 10, -4 }, { 42877, 10, -4 }, { -19165, 10, -4 }, { 11908, 10, -4 }, { -38888, 10, -4 }, { 4061, 10, -4 }, { -7473, 10, -4 }, { -18645, 10, -4 }, { -197, 10, -3 } }, z { { -28495, 10, -4 }, { 17735, 10, -4 }, { -6492, 10, -4 }, { 8272, 10, -4 }, { 16002, 10, -4 }, { -13935, 10, -4 }, { -9215, 10, -4 }, { -659, 10, -4 }, { 6023, 10, -4 }, { -2168, 10, -4 }, { 3422, 10, -4 }, { -4466, 10, -4 }, { 11806, 10, -4 }, { -15008, 10, -4 }, { -5884, 10, -4 }, { -9895, 10, -4 }, { 14767, 10, -4 }, { -12412, 10, -4 }, { 323, 10, -3 }, { 503, 10, -4 }, { -6547, 10, -4 }, { 10031, 10, -4 }, { 2296, 10, -4 }, { 326, 10, -3 }, { -17298, 10, -4 }, { 21945, 10, -4 }, { -8382, 10, -4 }, { -18192, 10, -4 }, { 15221, 10, -4 }, { 24536, 10, -4 }, { 13082, 10, -4 }, { 1266, 10, -4 }, { -1014, 10, -4 }, { 4865, 10, -4 }, { 4501, 10, -4 }, { 20973, 10, -4 }, { -23303, 10, -4 }, { -18104, 10, -4 }, { -6903, 10, -4 }, { -15878, 10, -4 }, { -19824, 10, -4 }, { -11547, 10, -4 }, { 1677, 10, -3 }, { 23705, 10, -4 }, { -11766, 10, -4 }, { -20765, 10, -4 }, { 8416, 10, -4 }, { 21053, 10, -4 }, { -10082, 10, -4 }, { 9938, 10, -4 }, { -3934, 10, -4 }, { -24968, 10, -4 }, { 29269, 10, -4 }, { 33818, 10, -4 }, { -1598, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043EB8B900000001" }, { 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 { 717876, 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 { 66034, 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 { "10119406 146 17831037736857201910", "10721379 63 17545823458111224069", "11370993 70 11314897703006989388", "12156800 1 16372126826983409291", "12293681 4 18338526235743392934", "12422481 6 17755609348967594291", "12553582 1 18199173019209971125", "128993 33 17333364606747379299", "13149001 5 18334579074508366594", "13402501 40 18262523713769153447", "14787075 74 18408326566536860535", "17492 54 18113620058064890190", "19026451 147 18054191467774747319", "19319366 153 17687761440711198273", "19930381 70 17983574392735159463", "20764821 26 18194131921763344888", "20775438 99 17911491484097303047", "20905425 154 17900822970075186987", "21285901 2 17177147579426363075", "23419403 2 18191318279992435555", "238 59 18334290967970555009", "35225 105 16749253916209807205", "392239 28 18263948569628531467", "4112364 45 12326448306800461351", "437795 51 18335419119463517199", "4409770 3 16826701406816666972", "463206 1 18412831256880689217", "6287921 2 17773855597752444280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56851, 10, -2 }, { 707, 10, -2 }, { 51, 10, -1 }, { 215, 10, -2 }, { 91, 10, -2 }, { 126, 10, -2 }, { 6, 10, -2 }, { -24, 10, -2 }, { -389, 10, -2 }, { 41, 10, -2 }, { 262, 10, -2 }, { -112, 10, -2 }, { -108, 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 { 1227652, 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 { 3126, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 64, 65, 35, 19, 29, 8, 85, 28, 31, 90, 24, 88, 46, 76, 40, 47, 54, 75, 49, 84, 10, 80, 4, 81, 57, 67, 51, 52, 37, 44, 5, 95, 48, 22, 32, 50, 92, 16, 3, 87, 78, 69, 53, 2, 61, 43, 6, 23, 55, 34, 26, 14, 56, 73, 7, 62, 21, 59, 66, 71, 74, 17, 13, 91, 39, 45, 60, 9, 82, 83, 41, 58, 72, 18, 38, 27, 20, 70, 63, 36, 89, 79, 25, 42, 12, 68, 11, 94, 30, 33, 93, 77, 15, 86 } } } } }, 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 { "37", "1 -0.19", "10 0.28", "11 0.28", "12 0.28", "15 0.27", "16 0.27", "17 0.14", "18 0.14", "19 -0.14", "2 -0.19", "20 -0.14", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.19", "29 0.19", "3 -0.36", "30 -0.15", "4 -0.36", "47 0.36", "48 0.4", "49 0.4", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.45", "6 -0.68", "7 -0.53", "8 -0.9", "9 0.28" } }, { 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 { 76, 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 { "13", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "6 19 21 23 25 27 28 rings", "6 20 22 24 26 29 30 rings", "6 3 9 13 17 19 21 rings", "6 4 10 14 18 20 22 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }