PC-Compounds ::= { { id { id cid 70013282 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 10, 11, 25, 58, 28, 60, 28, 32, 35, 14, 15, 18, 8, 9, 10, 36, 9, 37, 38, 39, 40, 41, 42, 19, 20, 13, 14, 17, 15, 16, 23, 28, 21, 22, 24, 25, 27, 43, 44, 21, 45, 22, 46, 47, 48, 26, 49, 29, 50, 51, 26, 52, 30, 31, 53, 54, 55, 32, 56, 33, 57, 34, 34, 59, 61, 62, 63, 64 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 52977, 10, -4 }, { -1521, 10, -4 }, { 11, 10, -3 }, { -16912, 10, -4 }, { -5171, 10, -3 }, { -20921, 10, -4 }, { 73602, 10, -4 }, { 81448, 10, -4 }, { 79574, 10, -4 }, { 58825, 10, -4 }, { 40272, 10, -4 }, { -4296, 10, -4 }, { 82, 10, -3 }, { -17957, 10, -4 }, { -9637, 10, -4 }, { 14232, 10, -4 }, { 14, 10, -2 }, { -34083, 10, -4 }, { 36106, 10, -4 }, { 31418, 10, -4 }, { 23086, 10, -4 }, { 18398, 10, -4 }, { -26239, 10, -4 }, { 15963, 10, -4 }, { -6763, 10, -4 }, { -20367, 10, -4 }, { -41069, 10, -4 }, { -9437, 10, -4 }, { 23777, 10, -4 }, { -4319, 10, -3 }, { -45403, 10, -4 }, { -49645, 10, -4 }, { -51858, 10, -4 }, { -53978, 10, -4 }, { -47021, 10, -4 }, { 78134, 10, -4 }, { 91279, 10, -4 }, { 76136, 10, -4 }, { 73012, 10, -4 }, { 88141, 10, -4 }, { 5487, 10, -3 }, { 56592, 10, -4 }, { -33149, 10, -4 }, { -40313, 10, -4 }, { 42961, 10, -4 }, { 3416, 10, -3 }, { 20001, 10, -4 }, { 11603, 10, -4 }, { -36849, 10, -4 }, { 1707, 10, -3 }, { 20623, 10, -4 }, { -26657, 10, -4 }, { 20192, 10, -4 }, { 3437, 10, -3 }, { 23002, 10, -4 }, { -39782, 10, -4 }, { -43889, 10, -4 }, { -8588, 10, -4 }, { -55245, 10, -4 }, { 51, 10, -4 }, { -59013, 10, -4 }, { -49466, 10, -4 }, { -52201, 10, -4 }, { -36128, 10, -4 } }, y { { 16717, 10, -4 }, { -50812, 10, -4 }, { 26278, 10, -4 }, { 24403, 10, -4 }, { 6825, 10, -4 }, { -2589, 10, -4 }, { 14725, 10, -4 }, { 9426, 10, -4 }, { 972, 10, -4 }, { 16194, 10, -4 }, { 12001, 10, -4 }, { -15673, 10, -4 }, { -2654, 10, -4 }, { -1536, 10, -3 }, { 5164, 10, -4 }, { 2344, 10, -4 }, { -27728, 10, -4 }, { 1968, 10, -4 }, { 6366, 10, -4 }, { 1281, 10, -3 }, { 1539, 10, -4 }, { 7981, 10, -4 }, { -26547, 10, -4 }, { -28913, 10, -4 }, { -38999, 10, -4 }, { -38394, 10, -4 }, { 10079, 10, -4 }, { 18982, 10, -4 }, { -36073, 10, -4 }, { 4636, 10, -4 }, { 23031, 10, -4 }, { 12142, 10, -4 }, { 30536, 10, -4 }, { 25093, 10, -4 }, { -6469, 10, -4 }, { 22565, 10, -4 }, { 13612, 10, -4 }, { 6527, 10, -4 }, { -7611, 10, -4 }, { -509, 10, -4 }, { 7814, 10, -4 }, { 25567, 10, -4 }, { 7388, 10, -4 }, { -671, 10, -3 }, { 5705, 10, -4 }, { 17386, 10, -4 }, { -2836, 10, -4 }, { 8725, 10, -4 }, { -26247, 10, -4 }, { -34504, 10, -4 }, { -19314, 10, -4 }, { -47188, 10, -4 }, { -46291, 10, -4 }, { -36638, 10, -4 }, { -30736, 10, -4 }, { -5496, 10, -4 }, { 2739, 10, -3 }, { -5748, 10, -3 }, { 40615, 10, -4 }, { 35679, 10, -4 }, { 30989, 10, -4 }, { -9072, 10, -4 }, { -13687, 10, -4 }, { -7117, 10, -4 } }, z { { 2017, 10, -4 }, { -5786, 10, -4 }, { 8879, 10, -4 }, { 23826, 10, -4 }, { -29758, 10, -4 }, { 11736, 10, -4 }, { -9744, 10, -4 }, { -21386, 10, -4 }, { -9129, 10, -4 }, { -10988, 10, -4 }, { 3287, 10, -4 }, { 4655, 10, -4 }, { 7266, 10, -4 }, { 7539, 10, -4 }, { 11605, 10, -4 }, { 5911, 10, -4 }, { 103, 10, -4 }, { 15718, 10, -4 }, { 15347, 10, -4 }, { -7462, 10, -4 }, { 1666, 10, -3 }, { -6149, 10, -4 }, { 609, 10, -3 }, { -321, 10, -3 }, { -1396, 10, -4 }, { 1557, 10, -4 }, { 5091, 10, -4 }, { 15443, 10, -4 }, { 7741, 10, -4 }, { -7575, 10, -4 }, { 7932, 10, -4 }, { -174, 10, -2 }, { -1893, 10, -4 }, { -1456, 10, -3 }, { -31969, 10, -4 }, { -3806, 10, -4 }, { -23163, 10, -4 }, { -30368, 10, -4 }, { -9877, 10, -4 }, { -2667, 10, -4 }, { -1688, 10, -3 }, { -16213, 10, -4 }, { 2518, 10, -3 }, { 18144, 10, -4 }, { 23752, 10, -4 }, { -16921, 10, -4 }, { 26125, 10, -4 }, { -14608, 10, -4 }, { 8305, 10, -4 }, { -12597, 10, -4 }, { -5332, 10, -4 }, { 362, 10, -4 }, { 9335, 10, -4 }, { 5034, 10, -4 }, { 17273, 10, -4 }, { -93, 10, -2 }, { 17767, 10, -4 }, { -6201, 10, -4 }, { 322, 10, -4 }, { 11681, 10, -4 }, { -22173, 10, -4 }, { -4232, 10, -3 }, { -25561, 10, -4 }, { -3101, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042C516200000001" }, { 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 { 1137316, 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 { 61045, 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 { "10165383 225 18409456882398343489", "10369192 42 18261119560802350557", "105312 117 18334580152613632431", "10577160 183 18041265635386213450", "11285246 1 17769628100546200999", "11578080 2 18113897139464903822", "11828422 8 16664557058491334911", "13690498 29 18048885383303961818", "13782708 43 14836402549632786788", "13911987 19 18410854348286085441", "14068700 675 17625519217002735755", "14294032 229 18410579518087583275", "14713325 29 18115591590341939955", "14856354 85 16081665481519662080", "14931854 50 18201137920146673701", "15064981 113 18265597828190143084", "15230672 131 18409175394721678350", "15297060 5 18270974465609223137", "15439362 3 18192998114863953741", "15775530 1 17338984670360068465", "18603816 31 16343433902367021951", "19958102 18 18341627975657559828", "20771845 165 18116158770426619948", "21033648 144 18040715823342150613", "21033648 29 14129332924195049525", "21033650 10 17917714565444523689", "22393880 68 17631711834611227281", "22899556 105 18057866104718781351", "23559900 14 18197772194193976555", "23569943 247 13539694504222897588", "23576562 1 17970070152295042028", "4015057 19 16845293907881356776", "4058900 60 18335141929814297682", "4409770 3 18339646771072702139", "44802255 64 17748830734611013626", "46194498 28 17901650589578855877", "504843 32 18113335336468015707", "5104073 3 9222417086091395452", "563151 97 18196944279023548344", "57527295 17 16629974200729813472", "59755656 520 18410862087442164622" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68596, 10, -2 }, { 1585, 10, -2 }, { 477, 10, -2 }, { 215, 10, -2 }, { 2839, 10, -2 }, { 649, 10, -2 }, { 12, 10, -1 }, { -1508, 10, -2 }, { 1204, 10, -2 }, { -278, 10, -2 }, { 5, 10, -2 }, { -2, 10, 0 }, { -96, 10, -2 }, { -61, 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 { 1508686, 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 { 3722, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 35, 37, 40, 29, 27, 14, 17, 43, 25, 12, 22, 38, 24, 44, 39, 13, 15, 36, 20, 2, 10, 32, 16, 26, 33, 11, 23, 30, 9, 28, 21, 41, 42, 18, 4, 19, 6, 5, 7, 8, 31, 45, 34, 3 } } } } }, 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 { "50", "1 -0.36", "10 0.38", "11 0.08", "13 -0.05", "14 -0.15", "15 -0.24", "16 0.05", "17 -0.14", "18 0.4", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 0.08", "26 -0.15", "27 -0.14", "28 0.81", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 0.28", "36 0.1", "37 0.1", "38 0.1", "39 0.1", "4 -0.57", "40 0.1", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "52 0.15", "56 0.15", "57 0.15", "58 0.45", "59 0.15", "6 0.05", "60 0.5", "61 0.15", "7 -0.19", "8 -0.2", "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 { 96, 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 { "12", "1 1 acceptor", "1 2 donor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "3 3 4 28 anion", "5 6 12 13 14 15 rings", "6 11 16 19 20 21 22 rings", "6 12 14 17 23 25 26 rings", "6 27 30 31 32 33 34 rings" } } }, count { heavy-atom 35, 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 26 } } }