PC-Compounds ::= { { id { id cid 608926 }, 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 }, element { br, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 24 }, aid2 { 23, 9, 11, 18, 24, 14, 34, 7, 9, 10, 11, 25, 9, 11, 12, 15, 16, 13, 26, 14, 17, 18, 20, 27, 21, 28, 19, 29, 22, 22, 30, 23, 32, 23, 33, 31, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 13, rbottom 26, 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 }, conformers { { x { { 79258, 10, -4 }, { 14387, 10, -4 }, { -12432, 10, -4 }, { -55839, 10, -4 }, { -30366, 10, -4 }, { 18799, 10, -4 }, { 10598, 10, -4 }, { -2856, 10, -4 }, { 11, 10, -1 }, { 32591, 10, -4 }, { -2814, 10, -4 }, { -13679, 10, -4 }, { -27174, 10, -4 }, { -35097, 10, -4 }, { 39834, 10, -4 }, { 39414, 10, -4 }, { -32141, 10, -4 }, { -47987, 10, -4 }, { -45029, 10, -4 }, { 53717, 10, -4 }, { 53296, 10, -4 }, { -52953, 10, -4 }, { 60448, 10, -4 }, { -54973, 10, -4 }, { 14435, 10, -4 }, { -12927, 10, -4 }, { 35504, 10, -4 }, { 34303, 10, -4 }, { -26104, 10, -4 }, { -48898, 10, -4 }, { -62988, 10, -4 }, { 59157, 10, -4 }, { 58394, 10, -4 }, { -21453, 10, -4 }, { -44778, 10, -4 }, { -58094, 10, -4 }, { -617, 10, -2 } }, y { { -4322, 10, -4 }, { 19923, 10, -4 }, { -12483, 10, -4 }, { -9515, 10, -4 }, { -2302, 10, -4 }, { -484, 10, -4 }, { -9922, 10, -4 }, { 6191, 10, -4 }, { 9967, 10, -4 }, { -1359, 10, -4 }, { -6559, 10, -4 }, { 1325, 10, -3 }, { 926, 10, -3 }, { 1628, 10, -4 }, { 8637, 10, -4 }, { -12251, 10, -4 }, { 13204, 10, -4 }, { -2062, 10, -4 }, { 9515, 10, -4 }, { 7756, 10, -4 }, { -13133, 10, -4 }, { 1882, 10, -4 }, { -3129, 10, -4 }, { -23693, 10, -4 }, { -18197, 10, -4 }, { 22579, 10, -4 }, { 17402, 10, -4 }, { -20281, 10, -4 }, { 19159, 10, -4 }, { 12586, 10, -4 }, { -949, 10, -4 }, { 1563, 10, -3 }, { -21679, 10, -4 }, { 119, 10, -3 }, { -27136, 10, -4 }, { -26832, 10, -4 }, { -28214, 10, -4 } }, z { { 2661, 10, -4 }, { 9469, 10, -4 }, { -12274, 10, -4 }, { 11754, 10, -4 }, { 19516, 10, -4 }, { -1846, 10, -4 }, { -822, 10, -3 }, { -392, 10, -4 }, { 3333, 10, -4 }, { -818, 10, -4 }, { -777, 10, -3 }, { 2524, 10, -4 }, { -1247, 10, -4 }, { 7331, 10, -4 }, { 5772, 10, -4 }, { -636, 10, -3 }, { -13669, 10, -4 }, { 3482, 10, -4 }, { -17517, 10, -4 }, { 6806, 10, -4 }, { -5325, 10, -4 }, { -8942, 10, -4 }, { 1259, 10, -4 }, { 10473, 10, -4 }, { -12584, 10, -4 }, { 8043, 10, -4 }, { 10361, 10, -4 }, { -11574, 10, -4 }, { -20477, 10, -4 }, { -2719, 10, -3 }, { -12006, 10, -4 }, { 11966, 10, -4 }, { -9701, 10, -4 }, { 21092, 10, -4 }, { 12482, 10, -4 }, { 462, 10, -4 }, { 17812, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00094A9E00000002" }, { 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 { 891323, 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 { 45671, 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 18336818780607003624", "11089746 13 16415473874934342562", "11315181 36 17967535661949402597", "11646440 116 17703789228537547936", "12091667 2 17846214436449012957", "12107183 9 15478763445832055302", "12236239 1 16630805508460817608", "12616971 3 17060620022643796953", "13288520 33 17458064872240504101", "13533116 47 16128660700778561726", "13583140 156 18187358818213789965", "13782708 43 18187083974751376970", "13862211 1 18060413595459652676", "1420 363 18412829075173829276", "14251764 18 17275099540556711488", "14848160 23 18334012783165256554", "14849402 71 15912749713921568792", "14856354 85 14979949306997150261", "15183329 4 15123505891847508092", "15788980 27 18186800279413464364", "17349148 13 17275103933506544876", "17844677 252 17894635850805692044", "18681886 176 17240483641343399288", "19377110 9 16487256543267077350", "19489759 90 17458062647109932221", "200 152 17775559828376119061", "20567600 75 18187082823826592598", "21033648 29 18268973363047212793", "21054139 6 17095241440705702402", "21150785 3 17168151152387112710", "21267235 1 18202570549727758724", "21623969 137 18273219690207519446", "21682296 61 17986962860107796110", "220451 1 17313101908521923561", "23402539 116 15864069858218439375", "23522609 53 16271094863628079928", "23536379 177 16732981990691321212", "23559900 14 17822006532264631109", "23569943 247 16485584113330934334", "29717793 49 14707212081290273338", "314194 84 17846212241831325838", "34797466 226 17531541931152078148", "3545911 37 18131066031371000884", "5104073 3 18058170527451806082", "542803 24 15770055030043407604", "5718773 13 18190747634196845675", "7495541 125 18335988661147375748" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46641, 10, -2 }, { 1763, 10, -2 }, { 162, 10, -2 }, { 129, 10, -2 }, { 1689, 10, -2 }, { 39, 10, -2 }, { 2, 10, -2 }, { 516, 10, -2 }, { -137, 10, -2 }, { -154, 10, -2 }, { -16, 10, -2 }, { -138, 10, -2 }, { 1, 10, -2 }, { 207, 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 { 1008375, 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 { 2621, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 3, 4, 1 } } } } }, 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 { "34", "1 -0.11", "10 0.12", "11 0.62", "12 -0.18", "13 0.03", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.11", "24 0.28", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.36", "5 -0.53", "6 -0.18", "7 -0.43", "8 0.03", "9 0.62" } }, { 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 { 34, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 7 8 9 11 rings", "6 10 15 16 20 21 23 rings", "6 13 14 17 18 19 22 rings" } } }, count { heavy-atom 24, 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 11 } } }