PC-Compounds ::= { { id { id cid 70035104 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { cl, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 31, 31, 32, 33, 34, 34, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 30, 13, 17, 16, 20, 59, 25, 61, 25, 29, 37, 32, 33, 38, 14, 16, 18, 15, 32, 54, 14, 20, 21, 22, 15, 16, 39, 40, 41, 23, 25, 19, 24, 42, 19, 26, 27, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 29, 31, 28, 55, 30, 56, 30, 57, 33, 34, 58, 36, 35, 35, 60, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, double, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 16, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 13, bottom 23, below 25, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 24, below 42, parity clockwise, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 20445, 10, -4 }, { 42, 10, -2 }, { -27691, 10, -4 }, { -27001, 10, -4 }, { -23238, 10, -4 }, { -1994, 10, -4 }, { 27983, 10, -4 }, { -19253, 10, -4 }, { 54354, 10, -4 }, { -20813, 10, -4 }, { -24101, 10, -4 }, { -3163, 10, -3 }, { -8716, 10, -4 }, { -32983, 10, -4 }, { -11327, 10, -4 }, { -19841, 10, -4 }, { 7357, 10, -4 }, { -10636, 10, -4 }, { 3112, 10, -4 }, { -28038, 10, -4 }, { -45146, 10, -4 }, { -20893, 10, -4 }, { -287, 10, -4 }, { 21933, 10, -4 }, { -11493, 10, -4 }, { -14324, 10, -4 }, { 12549, 10, -4 }, { -476, 10, -3 }, { 3155, 10, -3 }, { 8642, 10, -4 }, { 25627, 10, -4 }, { -26908, 10, -4 }, { 4486, 10, -3 }, { 38937, 10, -4 }, { 48554, 10, -4 }, { -40958, 10, -4 }, { 3421, 10, -3 }, { 67719, 10, -4 }, { -844, 10, -3 }, { -40911, 10, -4 }, { -3685, 10, -3 }, { 1636, 10, -4 }, { -35711, 10, -4 }, { -18398, 10, -4 }, { -48033, 10, -4 }, { -4476, 10, -3 }, { -53125, 10, -4 }, { -22684, 10, -4 }, { -21057, 10, -4 }, { -10764, 10, -4 }, { 1586, 10, -4 }, { 9238, 10, -4 }, { -2913, 10, -4 }, { -31336, 10, -4 }, { -24636, 10, -4 }, { 23144, 10, -4 }, { -7967, 10, -4 }, { 18248, 10, -4 }, { -24778, 10, -4 }, { 41803, 10, -4 }, { -23093, 10, -4 }, { 58687, 10, -4 }, { -48048, 10, -4 }, { -42253, 10, -4 }, { -42936, 10, -4 }, { 26731, 10, -4 }, { 37979, 10, -4 }, { 42338, 10, -4 }, { 73923, 10, -4 }, { 71668, 10, -4 }, { 68555, 10, -4 } }, y { { -31099, 10, -4 }, { 10121, 10, -4 }, { 8353, 10, -4 }, { -29979, 10, -4 }, { 34115, 10, -4 }, { 2665, 10, -3 }, { 14098, 10, -4 }, { 27972, 10, -4 }, { 11155, 10, -4 }, { -8583, 10, -4 }, { 31911, 10, -4 }, { -27034, 10, -4 }, { 13196, 10, -4 }, { -16371, 10, -4 }, { 27835, 10, -4 }, { 4155, 10, -4 }, { -3782, 10, -4 }, { -14282, 10, -4 }, { -11592, 10, -4 }, { -20328, 10, -4 }, { -34345, 10, -4 }, { -37421, 10, -4 }, { 36789, 10, -4 }, { -519, 10, -3 }, { 29379, 10, -4 }, { -2278, 10, -3 }, { -16744, 10, -4 }, { -2798, 10, -3 }, { 3842, 10, -4 }, { -24845, 10, -4 }, { -15664, 10, -4 }, { 31604, 10, -4 }, { 2401, 10, -4 }, { -17106, 10, -4 }, { -8073, 10, -4 }, { 36118, 10, -4 }, { 14545, 10, -4 }, { 8959, 10, -4 }, { 12005, 10, -4 }, { -937, 10, -3 }, { -20709, 10, -4 }, { -7686, 10, -4 }, { -1307, 10, -3 }, { -15193, 10, -4 }, { -39017, 10, -4 }, { -42257, 10, -4 }, { -27397, 10, -4 }, { -41658, 10, -4 }, { -45849, 10, -4 }, { -33334, 10, -4 }, { 34961, 10, -4 }, { 35389, 10, -4 }, { 47384, 10, -4 }, { 35053, 10, -4 }, { -25174, 10, -4 }, { -14731, 10, -4 }, { -34314, 10, -4 }, { -22795, 10, -4 }, { -25165, 10, -4 }, { -2527, 10, -3 }, { 35012, 10, -4 }, { -9817, 10, -4 }, { 28654, 10, -4 }, { 37277, 10, -4 }, { 45734, 10, -4 }, { 17874, 10, -4 }, { 4772, 10, -4 }, { 21861, 10, -4 }, { 16832, 10, -4 }, { -595, 10, -4 }, { 9973, 10, -4 } }, z { { -39206, 10, -4 }, { 2838, 10, -4 }, { 12004, 10, -4 }, { 34799, 10, -4 }, { 21428, 10, -4 }, { 23851, 10, -4 }, { -4838, 10, -4 }, { -26528, 10, -4 }, { 2987, 10, -4 }, { -2408, 10, -4 }, { -4108, 10, -4 }, { 10947, 10, -4 }, { -2049, 10, -4 }, { -166, 10, -4 }, { 1402, 10, -4 }, { 3467, 10, -4 }, { 3786, 10, -4 }, { -10818, 10, -4 }, { -8612, 10, -4 }, { 24396, 10, -4 }, { 12252, 10, -4 }, { 7175, 10, -4 }, { -4303, 10, -4 }, { 794, 10, -3 }, { 16604, 10, -4 }, { -21414, 10, -4 }, { -17694, 10, -4 }, { -30121, 10, -4 }, { 3414, 10, -4 }, { -28349, 10, -4 }, { 1638, 10, -3 }, { -17636, 10, -4 }, { 7325, 10, -4 }, { 20292, 10, -4 }, { 15764, 10, -4 }, { -20604, 10, -4 }, { -17656, 10, -4 }, { 746, 10, -3 }, { -12929, 10, -4 }, { 2827, 10, -4 }, { -9411, 10, -4 }, { 12317, 10, -4 }, { 273, 10, -2 }, { 23858, 10, -4 }, { 2766, 10, -4 }, { 19819, 10, -4 }, { 15109, 10, -4 }, { -2756, 10, -4 }, { 14196, 10, -4 }, { 7631, 10, -4 }, { -14931, 10, -4 }, { 937, 10, -4 }, { -3201, 10, -4 }, { 23, 10, -2 }, { -23748, 10, -4 }, { -16417, 10, -4 }, { -38352, 10, -4 }, { 19962, 10, -4 }, { 4295, 10, -3 }, { 26857, 10, -4 }, { 31195, 10, -4 }, { 19211, 10, -4 }, { -16916, 10, -4 }, { -314, 10, -2 }, { -15782, 10, -4 }, { -24914, 10, -4 }, { -20861, 10, -4 }, { -17548, 10, -4 }, { 3051, 10, -4 }, { 384, 10, -3 }, { 18335, 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 "042CA6A000000001" }, { 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 { 1556951, 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 { 7623, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 16988016001824320978", "10305334 12 17831278524796178730", "10906281 52 18342461400775721201", "11578080 2 17273161027846407059", "11763715 3 17241915209355452294", "12160290 23 18342457015065323589", "12422481 6 18058190408787236706", "12788726 201 18266998661585484810", "13149001 5 17409677362097782350", "133893 2 17261292113346575943", "13911987 19 17987498369283450764", "14400156 147 16088728899363644354", "14856354 85 18263367065796842210", "14955137 171 17625004976215181399", "15775530 1 17986404282156931286", "19315092 285 16951948751947196106", "19319366 153 17253163428378102356", "20600515 1 18118707601973878435", "23419403 2 14613407392194201863", "23598288 3 18337371791299213246", "3380486 145 18059574732691933047", "3493558 16 17168699872749879815", "35225 105 17754766869330423715", "352729 6 18200584792271891036", "376196 1 17695316223829249136", "4409770 3 18200859747387812116", "469060 322 17702930548236647879", "497634 4 17531236263094424838", "57527306 92 17688903107601337948", "6669772 16 17832688094349451655", "9981440 41 17629741406235718682" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72698, 10, -2 }, { 867, 10, -2 }, { 561, 10, -2 }, { 342, 10, -2 }, { 1214, 10, -2 }, { 21, 10, -1 }, { -152, 10, -2 }, { 4, 10, -1 }, { 386, 10, -2 }, { -673, 10, -2 }, { -13, 10, -1 }, { -81, 10, -2 }, { -263, 10, -2 }, { 291, 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 { 1541731, 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 { 4062, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 34, 19, 28, 35, 36, 21, 8, 22, 37, 6, 2, 13, 30, 32, 14, 20, 29, 25, 33, 26, 15, 11, 24, 12, 27, 23, 31, 17, 3, 4, 18, 16, 9, 7, 10, 5 } } } } }, 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 { "43", "1 -0.18", "10 -0.48", "11 -0.73", "13 0.34", "14 0.3", "15 0.36", "16 0.57", "17 0.57", "18 0.12", "19 -0.14", "2 -0.56", "20 0.28", "24 -0.14", "25 0.66", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.18", "31 -0.15", "32 0.57", "33 0.08", "34 -0.15", "35 -0.15", "36 0.06", "37 0.28", "38 0.28", "4 -0.68", "5 -0.65", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.57", "60 0.15", "61 0.5", "62 0.15", "7 -0.36", "8 -0.57", "9 -0.36" } }, { 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 { 108, 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 { "15", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 12 21 22 hydrophobe", "3 5 6 25 anion", "6 18 19 26 27 28 30 rings", "6 24 29 31 33 34 35 rings", "7 2 10 13 16 17 18 19 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }