PC-Compounds ::= { { id { id cid 645847 }, 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 }, element { s, 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, 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, 1, 1, 2, 2, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 3, 4, 8, 17, 10, 14, 25, 32, 26, 33, 20, 12, 15, 20, 21, 49, 11, 12, 35, 13, 36, 37, 38, 39, 14, 40, 41, 42, 43, 16, 44, 45, 18, 20, 22, 23, 19, 46, 21, 24, 28, 25, 47, 27, 48, 30, 31, 26, 27, 50, 29, 51, 30, 34, 52, 53, 54, 55, 33, 56, 57, 58, 59, 60, 61, 62 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 35, parity any, 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 }, conformers { { x { { -1732, 10, -3 }, { 18722, 10, -4 }, { -14934, 10, -4 }, { -19054, 10, -4 }, { -50315, 10, -4 }, { -65896, 10, -4 }, { 4896, 10, -4 }, { -507, 10, -3 }, { 27186, 10, -4 }, { 5657, 10, -4 }, { 7317, 10, -4 }, { -4086, 10, -4 }, { 21133, 10, -4 }, { 28445, 10, -4 }, { -2711, 10, -4 }, { 11452, 10, -4 }, { -31757, 10, -4 }, { 21571, 10, -4 }, { 35278, 10, -4 }, { 14087, 10, -4 }, { 37824, 10, -4 }, { -35502, 10, -4 }, { -39512, 10, -4 }, { 45862, 10, -4 }, { -47041, 10, -4 }, { -54654, 10, -4 }, { -50977, 10, -4 }, { 50786, 10, -4 }, { 61291, 10, -4 }, { 58837, 10, -4 }, { 43864, 10, -4 }, { -63798, 10, -4 }, { -66752, 10, -4 }, { 75173, 10, -4 }, { 272, 10, -3 }, { -432, 10, -4 }, { 7208, 10, -4 }, { -584, 10, -4 }, { -13913, 10, -4 }, { 25837, 10, -4 }, { 20702, 10, -4 }, { 36503, 10, -4 }, { 32641, 10, -4 }, { -4851, 10, -4 }, { -9401, 10, -4 }, { 19551, 10, -4 }, { -29675, 10, -4 }, { -36812, 10, -4 }, { 29283, 10, -4 }, { -56913, 10, -4 }, { 52677, 10, -4 }, { 67109, 10, -4 }, { 3962, 10, -3 }, { 53299, 10, -4 }, { 37263, 10, -4 }, { -70538, 10, -4 }, { -64955, 10, -4 }, { -59741, 10, -4 }, { -76897, 10, -4 }, { 80865, 10, -4 }, { 75136, 10, -4 }, { 80358, 10, -4 } }, y { { 8474, 10, -4 }, { 24641, 10, -4 }, { -2442, 10, -4 }, { 21937, 10, -4 }, { -25241, 10, -4 }, { -4242, 10, -4 }, { -21064, 10, -4 }, { 858, 10, -3 }, { -21303, 10, -4 }, { 30582, 10, -4 }, { 43368, 10, -4 }, { 2076, 10, -3 }, { 47755, 10, -4 }, { 34536, 10, -4 }, { -3802, 10, -4 }, { -8153, 10, -4 }, { 4488, 10, -4 }, { -417, 10, -3 }, { -8608, 10, -4 }, { -17354, 10, -4 }, { -17178, 10, -4 }, { -885, 10, -3 }, { 14673, 10, -4 }, { -4495, 10, -4 }, { -11978, 10, -4 }, { -1794, 10, -4 }, { 11547, 10, -4 }, { -21645, 10, -4 }, { -17502, 10, -4 }, { -8947, 10, -4 }, { 465, 10, -3 }, { -27057, 10, -4 }, { -1794, 10, -3 }, { -22226, 10, -4 }, { 33056, 10, -4 }, { 50776, 10, -4 }, { 41308, 10, -4 }, { 18142, 10, -4 }, { 25379, 10, -4 }, { 5472, 10, -3 }, { 52546, 10, -4 }, { 34723, 10, -4 }, { 31678, 10, -4 }, { -248, 10, -3 }, { -11854, 10, -4 }, { 2441, 10, -4 }, { -16901, 10, -4 }, { 25126, 10, -4 }, { -27532, 10, -4 }, { 19535, 10, -4 }, { -28296, 10, -4 }, { -5765, 10, -4 }, { 14192, 10, -4 }, { 6915, 10, -4 }, { 17, 10, -4 }, { -25098, 10, -4 }, { -37537, 10, -4 }, { -19606, 10, -4 }, { -1969, 10, -3 }, { -23326, 10, -4 }, { -3202, 10, -3 }, { -15089, 10, -4 } }, z { { -1664, 10, -3 }, { -2913, 10, -4 }, { -25902, 10, -4 }, { -21773, 10, -4 }, { 2432, 10, -4 }, { 14572, 10, -4 }, { -17837, 10, -4 }, { -4414, 10, -4 }, { -12466, 10, -4 }, { -2096, 10, -4 }, { 5934, 10, -4 }, { 4113, 10, -4 }, { 1773, 10, -4 }, { 775, 10, -4 }, { 3183, 10, -4 }, { 1006, 10, -4 }, { -7502, 10, -4 }, { 8873, 10, -4 }, { 6465, 10, -4 }, { -10548, 10, -4 }, { -4276, 10, -4 }, { -5857, 10, -4 }, { -1949, 10, -4 }, { 14623, 10, -4 }, { 1336, 10, -4 }, { 7126, 10, -4 }, { 5359, 10, -4 }, { -6918, 10, -4 }, { 1262, 10, -4 }, { 12008, 10, -4 }, { 26287, 10, -4 }, { 6845, 10, -4 }, { 18596, 10, -4 }, { -1477, 10, -4 }, { -12362, 10, -4 }, { 3778, 10, -4 }, { 16706, 10, -4 }, { 14166, 10, -4 }, { 5413, 10, -4 }, { 8761, 10, -4 }, { -808, 10, -3 }, { -6614, 10, -4 }, { 10456, 10, -4 }, { 13858, 10, -4 }, { 82, 10, -4 }, { 17226, 10, -4 }, { -10251, 10, -4 }, { -3148, 10, -4 }, { -20215, 10, -4 }, { 9723, 10, -4 }, { -15309, 10, -4 }, { 18314, 10, -4 }, { 23075, 10, -4 }, { 31376, 10, -4 }, { 33696, 10, -4 }, { -1586, 10, -4 }, { 9782, 10, -4 }, { 26867, 10, -4 }, { 22309, 10, -4 }, { 7816, 10, -4 }, { -6382, 10, -4 }, { -7955, 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 "0009DAD700000001" }, { 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 { 855885, 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 { 60991, 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 { "10076449 9 18411143516013264810", "10169797 241 18048625860279965859", "11445158 3 18339355365809402493", "12107183 9 18269285582306975737", "12166972 35 17749394720405564044", "12422481 6 17917702492180320564", "12758862 65 18188510063076835099", "13540713 4 18042668646451677741", "13673619 4 18113057138529654877", "13782708 43 17821442469603242691", "14444916 359 17978226394502511328", "14849402 71 18264496254978531944", "14955137 171 18342734118034611840", "15021287 119 18272925033896868087", "15064986 96 17918003763020021269", "15183329 4 8790887371748772487", "15324884 4 17981568703496678976", "15448158 91 18261403299317042763", "15927050 60 17837212941491096700", "16112460 7 18337403750324962859", "18608769 82 18412261706211432346", "18785283 64 18337389473331612724", "19319366 153 17696473262571312705", "19611394 137 18408047320817468786", "1979834 28 17917715694878094678", "19841028 212 18044654442172757443", "21033648 29 17559655283695984267", "21927370 108 18339654334736405218", "2260408 40 17417829300277899367", "23559900 14 18411129239330879057", "24771750 20 17900267695999165236", "25222932 49 18187633713633517306", "2747138 104 18340484479164139024", "3411729 13 18192155021131447793", "44802255 64 10159109814952856712", "469060 322 17678469553992369692", "5104073 3 18265914608757849931", "6371380 46 18114177507162334833", "7495541 125 18260829306284310606", "9962374 69 18340766057231146671" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65838, 10, -2 }, { 1653, 10, -2 }, { 453, 10, -2 }, { 174, 10, -2 }, { 567, 10, -2 }, { 613, 10, -2 }, { 1, 10, -1 }, { -16, 10, 0 }, { -744, 10, -2 }, { -243, 10, -2 }, { 8, 10, -2 }, { 2, 10, -1 }, { -25, 10, -2 }, { 214, 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 { 1419422, 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 { 3634, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 101, 34, 112, 32, 223, 178, 243, 193, 136, 231, 207, 121, 156, 219, 64, 133, 44, 203, 163, 148, 250, 83, 41, 77, 229, 24, 181, 113, 57, 171, 134, 240, 170, 103, 62, 161, 91, 18, 153, 252, 195, 196, 95, 53, 10, 179, 185, 151, 174, 71, 227, 197, 40, 184, 45, 233, 247, 58, 115, 9, 189, 80, 25, 214, 205, 42, 61, 127, 147, 144, 16, 86, 43, 239, 187, 192, 241, 249, 190, 105, 200, 49, 84, 60, 242, 131, 124, 35, 63, 88, 50, 167, 177, 47, 210, 54, 12, 19, 217, 117, 33, 123, 221, 150, 244, 234, 104, 211, 11, 138, 152, 176, 89, 237, 96, 102, 17, 225, 36, 137, 59, 158, 226, 48, 140, 232, 29, 132, 92, 173, 65, 30, 23, 201, 69, 120, 149, 125, 245, 75, 191, 251, 236, 52, 116, 82, 218, 76, 90, 168, 154, 97, 72, 194, 146, 141, 128, 66, 56, 224, 70, 108, 198, 248, 68, 78, 160, 37, 129, 118, 119, 27, 164, 85, 79, 230, 22, 204, 220, 186, 202, 215, 208, 74, 6, 142, 26, 139, 111, 228, 15, 180, 155, 212, 235, 175, 216, 182, 87, 122, 13, 81, 246, 28, 209, 162, 4, 169, 39, 93, 51, 8, 143, 172, 94, 199, 135, 7, 114, 110, 159, 109, 31, 107, 183, 222, 2, 38, 157, 98, 165, 46, 206, 106, 100, 213, 73, 67, 126, 166, 99, 55, 130, 5, 238, 3, 145, 14, 188, 21 } } } } }, 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 { "39", "1 1.45", "10 0.28", "12 0.36", "14 0.28", "15 0.49", "16 -0.12", "17 -0.01", "18 -0.18", "19 0.03", "2 -0.56", "20 0.62", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.08", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.65", "30 -0.15", "31 0.14", "32 0.28", "33 0.28", "34 0.14", "4 -0.65", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "6 -0.36", "7 -0.57", "8 -0.85", "9 -0.55" } }, { 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 { 78, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 10 11 13 14 rings", "6 17 22 23 25 26 27 rings", "6 19 21 24 28 29 30 rings", "6 5 6 25 26 32 33 rings", "6 9 16 18 19 20 21 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }