PC-Compounds ::= { { id { id cid 70972088 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 11, 12, 14, 22, 18, 21, 23, 41, 23, 18, 19, 20, 23, 40, 9, 10, 11, 24, 10, 25, 26, 27, 28, 29, 30, 13, 14, 15, 31, 16, 17, 18, 17, 32, 33, 20, 21, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -281, 10, -2 }, { -41962, 10, -4 }, { 19803, 10, -4 }, { 50659, 10, -4 }, { 40009, 10, -4 }, { 22293, 10, -4 }, { 50106, 10, -4 }, { -37895, 10, -4 }, { -49045, 10, -4 }, { -40589, 10, -4 }, { -25648, 10, -4 }, { -21383, 10, -4 }, { -7435, 10, -4 }, { -28341, 10, -4 }, { -444, 10, -4 }, { -2135, 10, -3 }, { -7402, 10, -4 }, { 13982, 10, -4 }, { 34601, 10, -4 }, { 46965, 10, -4 }, { 33136, 10, -4 }, { -48298, 10, -4 }, { 46339, 10, -4 }, { -40526, 10, -4 }, { -59202, 10, -4 }, { -47807, 10, -4 }, { -33697, 10, -4 }, { -45067, 10, -4 }, { -17457, 10, -4 }, { -22593, 10, -4 }, { -2082, 10, -4 }, { -26086, 10, -4 }, { -2306, 10, -4 }, { 46159, 10, -4 }, { 55535, 10, -4 }, { 39832, 10, -4 }, { -45903, 10, -4 }, { -461, 10, -2 }, { -59104, 10, -4 }, { 5525, 10, -3 }, { 4808, 10, -3 } }, y { { 8056, 10, -4 }, { -13988, 10, -4 }, { -25354, 10, -4 }, { 2809, 10, -3 }, { 25204, 10, -4 }, { -4743, 10, -4 }, { 7408, 10, -4 }, { 28936, 10, -4 }, { 2642, 10, -3 }, { 38747, 10, -4 }, { 20471, 10, -4 }, { -2845, 10, -4 }, { -2889, 10, -4 }, { -13907, 10, -4 }, { -13993, 10, -4 }, { -25012, 10, -4 }, { -25055, 10, -4 }, { -14043, 10, -4 }, { -10341, 10, -4 }, { -3121, 10, -4 }, { -22856, 10, -4 }, { -25685, 10, -4 }, { 20502, 10, -4 }, { 31794, 10, -4 }, { 27626, 10, -4 }, { 1864, 10, -3 }, { 39264, 10, -4 }, { 48238, 10, -4 }, { 25602, 10, -4 }, { 18804, 10, -4 }, { 5741, 10, -4 }, { -33944, 10, -4 }, { -33887, 10, -4 }, { 1238, 10, -4 }, { -9944, 10, -4 }, { -30654, 10, -4 }, { -27254, 10, -4 }, { -34494, 10, -4 }, { -24019, 10, -4 }, { 4952, 10, -4 }, { 375, 10, -2 } }, z { { 989, 10, -3 }, { 166, 10, -4 }, { -4039, 10, -4 }, { -12211, 10, -4 }, { 7582, 10, -4 }, { 4932, 10, -4 }, { -3521, 10, -4 }, { 3929, 10, -4 }, { -5792, 10, -4 }, { -7103, 10, -4 }, { 3309, 10, -4 }, { 5239, 10, -4 }, { 5386, 10, -4 }, { 363, 10, -4 }, { 653, 10, -4 }, { -4369, 10, -4 }, { -4225, 10, -4 }, { 802, 10, -4 }, { 2645, 10, -4 }, { 5934, 10, -4 }, { -28, 10, -2 }, { -4978, 10, -4 }, { -1791, 10, -4 }, { 14036, 10, -4 }, { -2229, 10, -4 }, { -13225, 10, -4 }, { -15442, 10, -4 }, { -442, 10, -3 }, { 8474, 10, -4 }, { -7109, 10, -4 }, { 9285, 10, -4 }, { -8296, 10, -4 }, { -7994, 10, -4 }, { 15956, 10, -4 }, { 6013, 10, -4 }, { -6105, 10, -4 }, { -15551, 10, -4 }, { 115, 10, -3 }, { -4385, 10, -4 }, { -11927, 10, -4 }, { -11191, 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 "043AF2B800000001" }, { 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 { 587424, 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 { 35526, 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 { "10498660 4 18343306929301230960", "10670039 82 18338247080307595796", "12107183 9 18046897183288037490", "12403259 118 18337379483775466946", "12788726 201 18335972169016551579", "13617811 41 18049992583234355917", "14251764 38 18407758123035781636", "14251764 75 18268722618783272289", "14848178 96 18339640019167834952", "15575132 122 18339083795169739285", "17834072 32 18339645516577994865", "17844677 252 18410299098876709790", "17868525 174 18118677713459664770", "20715895 44 18050561846394310593", "21049683 271 17980200009346633883", "21315764 268 18044092350383911701", "21709351 56 18342175523510429278", "22907989 373 18272358764323830879", "23227448 37 18339359665362003469", "23559900 14 17986670368550695706", "245318 6 18115328694956447948", "2838139 119 18118398441490063709", "350125 39 18341615936584680273", "46194498 28 17773898505051128238" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43402, 10, -2 }, { 1221, 10, -2 }, { 472, 10, -2 }, { 84, 10, -2 }, { 586, 10, -2 }, { 281, 10, -2 }, { -3, 10, -2 }, { 882, 10, -2 }, { -154, 10, -2 }, { -354, 10, -2 }, { -117, 10, -2 }, { 7, 10, -2 }, { 28, 10, -2 }, { -37, 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 { 92356, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2437, 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, 86, 51, 99, 85, 81, 32, 19, 102, 100, 73, 91, 9, 46, 74, 26, 58, 39, 59, 61, 50, 55, 38, 49, 6, 54, 95, 71, 75, 77, 27, 3, 15, 96, 70, 78, 22, 88, 83, 60, 94, 69, 101, 25, 2, 44, 40, 89, 42, 90, 64, 72, 82, 37, 20, 65, 5, 18, 98, 97, 56, 29, 4, 84, 93, 57, 67, 87, 48, 31, 52, 68, 45, 92, 43, 53, 66, 17, 30, 12, 41, 28, 76, 21, 62, 7, 23, 33, 24, 80, 63, 36, 79, 13, 34, 8, 47, 35, 10, 14, 16, 11 } } } } }, 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 -0.36", "10 -0.2", "11 0.38", "12 0.08", "13 -0.15", "14 0.08", "15 0.05", "16 -0.15", "17 -0.15", "18 0.43", "19 0.05", "2 -0.36", "20 0.48", "21 -0.01", "22 0.28", "23 0.78", "24 0.1", "25 0.1", "26 0.1", "27 0.1", "28 0.1", "3 -0.28", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "4 -0.65", "40 0.37", "41 0.5", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.19", "9 -0.2" } }, { 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 { 86, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 5 acceptor", "1 7 donor", "3 4 5 23 anion", "5 3 6 18 19 21 rings", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }