PC-Compounds ::= { { id { id cid 72078831 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 8, 13, 21, 45, 21, 8, 14, 12, 22, 23, 7, 8, 9, 11, 26, 27, 10, 28, 15, 16, 21, 29, 30, 17, 18, 14, 19, 20, 17, 31, 18, 32, 33, 34, 24, 35, 25, 36, 37, 38, 39, 40, 41, 42, 25, 43, 44 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop 7, lbottom 8, right 9, rtop 10, rbottom 28, parity any, type planar } }, 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 }, conformers { { x { { 26333, 10, -4 }, { -5157, 10, -4 }, { -7668, 10, -4 }, { 28997, 10, -4 }, { -59847, 10, -4 }, { 5523, 10, -4 }, { 744, 10, -4 }, { 20176, 10, -4 }, { -3292, 10, -4 }, { -17951, 10, -4 }, { -359, 10, -4 }, { -45778, 10, -4 }, { 42341, 10, -4 }, { 41758, 10, -4 }, { -24917, 10, -4 }, { -24898, 10, -4 }, { -3883, 10, -3 }, { -38813, 10, -4 }, { 54535, 10, -4 }, { 53823, 10, -4 }, { -4715, 10, -4 }, { -67178, 10, -4 }, { -67154, 10, -4 }, { 66327, 10, -4 }, { 65998, 10, -4 }, { -8891, 10, -4 }, { 7639, 10, -4 }, { 51, 10, -4 }, { -7693, 10, -4 }, { 9333, 10, -4 }, { -1963, 10, -3 }, { -19607, 10, -4 }, { -43785, 10, -4 }, { -43753, 10, -4 }, { 54868, 10, -4 }, { 53682, 10, -4 }, { -65558, 10, -4 }, { -6434, 10, -3 }, { -77982, 10, -4 }, { -64267, 10, -4 }, { -65564, 10, -4 }, { -77958, 10, -4 }, { 75874, 10, -4 }, { 75272, 10, -4 }, { -8066, 10, -4 } }, y { { -1979, 10, -3 }, { 45041, 10, -4 }, { 36709, 10, -4 }, { 5697, 10, -4 }, { -7734, 10, -4 }, { -2032, 10, -4 }, { 11258, 10, -4 }, { -3885, 10, -4 }, { -11383, 10, -4 }, { -10437, 10, -4 }, { 21939, 10, -4 }, { -864, 10, -3 }, { -1363, 10, -3 }, { 264, 10, -4 }, { -14912, 10, -4 }, { -5062, 10, -4 }, { -14014, 10, -4 }, { -4164, 10, -4 }, { -2059, 10, -3 }, { 742, 10, -3 }, { 35113, 10, -4 }, { -12358, 10, -4 }, { -2096, 10, -4 }, { -1327, 10, -3 }, { 554, 10, -4 }, { 10188, 10, -4 }, { 14624, 10, -4 }, { -208, 10, -2 }, { 19042, 10, -4 }, { 2348, 10, -3 }, { -19122, 10, -4 }, { -1565, 10, -4 }, { -17628, 10, -4 }, { 85, 10, -4 }, { -31383, 10, -4 }, { 18221, 10, -4 }, { -2306, 10, -3 }, { -6737, 10, -4 }, { -11009, 10, -4 }, { 8326, 10, -4 }, { -7947, 10, -4 }, { -2064, 10, -4 }, { -18464, 10, -4 }, { 6081, 10, -4 }, { 53553, 10, -4 } }, z { { 2352, 10, -4 }, { -6877, 10, -4 }, { 14127, 10, -4 }, { -569, 10, -4 }, { -642, 10, -4 }, { 1872, 10, -4 }, { 7336, 10, -4 }, { 1065, 10, -4 }, { -2223, 10, -4 }, { -1813, 10, -4 }, { -353, 10, -3 }, { -1035, 10, -4 }, { 591, 10, -4 }, { -86, 10, -3 }, { 9412, 10, -4 }, { -12648, 10, -4 }, { 9802, 10, -4 }, { -12259, 10, -4 }, { 499, 10, -4 }, { -2458, 10, -4 }, { 2356, 10, -4 }, { 10975, 10, -4 }, { -11818, 10, -4 }, { -1097, 10, -4 }, { -2559, 10, -4 }, { 12474, 10, -4 }, { 15206, 10, -4 }, { -6516, 10, -4 }, { -11116, 10, -4 }, { -8397, 10, -4 }, { 17931, 10, -4 }, { -21481, 10, -4 }, { 18758, 10, -4 }, { -20941, 10, -4 }, { 1634, 10, -4 }, { -3608, 10, -4 }, { 12679, 10, -4 }, { 19942, 10, -4 }, { 9745, 10, -4 }, { -13583, 10, -4 }, { -20944, 10, -4 }, { -9989, 10, -4 }, { -1197, 10, -4 }, { -379, 10, -3 }, { -2963, 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 "044BD5EF00000001" }, { 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 { 791244, 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 { 40725, 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 { "102385 1 17693943994605206167", "10688039 33 18334859402686942620", "11045515 52 18260264165966634164", "11578080 2 12253060423645351766", "11646440 116 18408891753904583443", "12166972 35 17822014224392504476", "12236239 1 17489869362465222231", "12516196 113 18411135861431971083", "12788726 201 18263636286497861754", "13004483 165 18412256234053215000", "13533116 47 18343300341265159946", "13590594 115 18413108368851226361", "13673619 4 17822296825225704367", "13782708 43 17750240373417482603", "13899415 154 18339652229590649508", "14347332 77 18270118981860847086", "14840074 17 17989207061928928598", "14955137 171 18339366382595811275", "15131766 46 14331687194885093858", "15183329 4 18333726893173461115", "15198563 99 18336828576457391092", "15276724 80 18413109442060183220", "15439362 3 18051688042812483449", "15849732 13 17917992806600543007", "16087824 20 18266741282499515277", "17492 89 18123750860089753838", "17980427 23 17703526445158503545", "18006028 8 18412824689885775479", "1813 80 18201734958485266276", "20238998 120 18342174474990250601", "21049683 271 18189341323778957181", "21236236 1 18270964544456009625", "21267235 1 18411142411979920454", "21285901 2 17988370269087090518", "21344244 181 12613026150390897504", "21641784 216 18335436633892121780", "21792934 111 18341036459233211064", "21792961 116 18187356593384229839", "221357 26 18335411379552446949", "23175994 123 18408323311109801431", "23558518 356 17973455308210293626", "23559900 14 18265328585834198475", "23576562 1 18265602368677372599", "24771750 20 17683820069388272340", "283562 15 18337110047206900050", "3004659 81 18040151821164127914", "350125 39 18341896260663201168", "4073 2 17458632267316967474", "437815 12 18335701663491218239", "5104073 3 18268985385804880434", "5171179 24 17917128585765925505", "5283173 99 18041272171588174084", "5969126 39 18342451504727914164", "59755656 215 18333732390552758462", "6009941 240 17676210152460532435", "7164475 11 18338798888946526212" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49664, 10, -2 }, { 1658, 10, -2 }, { 332, 10, -2 }, { 104, 10, -2 }, { 11, 10, -2 }, { 581, 10, -2 }, { 0, 10, 0 }, { -979, 10, -2 }, { -143, 10, -2 }, { -5, 10, -2 }, { 55, 10, -2 }, { -138, 10, -2 }, { 9, 10, -2 }, { 31, 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 { 1053461, 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 { 2794, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 17, 20, 13, 10, 23, 22, 8, 27, 12, 11, 21, 26, 19, 7, 9, 18, 24, 14, 25, 16, 6, 3, 15, 5, 2, 4 } } } } }, 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 { "35", "1 -0.08", "10 0.03", "11 0.06", "12 0.1", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.66", "22 0.37", "23 0.37", "24 -0.15", "25 -0.15", "28 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.5", "5 -0.84", "6 -0.09", "7 0.14", "8 0.33", "9 -0.18" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 2 3 21 anion", "5 1 4 8 13 14 rings", "6 10 12 15 16 17 18 rings", "6 13 14 19 20 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }