PC-Compounds ::= { { id { id cid 67604028 }, 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 }, element { f, f, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29 }, aid2 { 26, 27, 8, 20, 9, 21, 10, 47, 11, 48, 14, 15, 46, 10, 12, 30, 11, 13, 31, 14, 32, 15, 33, 16, 34, 35, 17, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 20, 22, 21, 23, 24, 25, 26, 49, 27, 50, 28, 51, 29, 52, 28, 29, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 11, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 8, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 9, bottom 15, below 33, 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 }, conformers { { x { { 29848, 10, -4 }, { -54311, 10, -4 }, { 25841, 10, -4 }, { -25785, 10, -4 }, { 40462, 10, -4 }, { -21285, 10, -4 }, { 3647, 10, -4 }, { 26837, 10, -4 }, { -14923, 10, -4 }, { 28076, 10, -4 }, { -10506, 10, -4 }, { 38846, 10, -4 }, { -19131, 10, -4 }, { 16723, 10, -4 }, { -6981, 10, -4 }, { 36943, 10, -4 }, { -22931, 10, -4 }, { 32377, 10, -4 }, { -31741, 10, -4 }, { 27053, 10, -4 }, { -32573, 10, -4 }, { 33179, 10, -4 }, { -39068, 10, -4 }, { 22975, 10, -4 }, { -4092, 10, -3 }, { 28982, 10, -4 }, { -473, 10, -2 }, { 23921, 10, -4 }, { -48255, 10, -4 }, { 17594, 10, -4 }, { -6671, 10, -4 }, { 28507, 10, -4 }, { -2059, 10, -4 }, { 40078, 10, -4 }, { 48077, 10, -4 }, { -11095, 10, -4 }, { -27879, 10, -4 }, { 1839, 10, -3 }, { 17383, 10, -4 }, { -4515, 10, -4 }, { -1589, 10, -3 }, { 4637, 10, -3 }, { 29372, 10, -4 }, { -28019, 10, -4 }, { -13884, 10, -4 }, { 3268, 10, -4 }, { 41403, 10, -4 }, { -18333, 10, -4 }, { 37135, 10, -4 }, { -38443, 10, -4 }, { 18972, 10, -4 }, { -41704, 10, -4 }, { 20687, 10, -4 }, { -54696, 10, -4 } }, y { { -4811, 10, -3 }, { -30439, 10, -4 }, { 6358, 10, -4 }, { 14594, 10, -4 }, { 29585, 10, -4 }, { 33208, 10, -4 }, { 30247, 10, -4 }, { 11655, 10, -4 }, { 13143, 10, -4 }, { 26793, 10, -4 }, { 27165, 10, -4 }, { 5815, 10, -4 }, { 5057, 10, -4 }, { 33094, 10, -4 }, { 36008, 10, -4 }, { -9225, 10, -4 }, { -9029, 10, -4 }, { -1527, 10, -3 }, { -8556, 10, -4 }, { -7271, 10, -4 }, { 3021, 10, -4 }, { -29126, 10, -4 }, { -19889, 10, -4 }, { -13018, 10, -4 }, { 3361, 10, -4 }, { -34859, 10, -4 }, { -19569, 10, -4 }, { -26805, 10, -4 }, { -7939, 10, -4 }, { 9162, 10, -4 }, { 8028, 10, -4 }, { 31298, 10, -4 }, { 26506, 10, -4 }, { 10423, 10, -4 }, { 755, 10, -3 }, { 4602, 10, -4 }, { 9636, 10, -4 }, { 43941, 10, -4 }, { 29632, 10, -4 }, { 46183, 10, -4 }, { 37296, 10, -4 }, { -1377, 10, -3 }, { -11265, 10, -4 }, { -1415, 10, -3 }, { -14723, 10, -4 }, { 34277, 10, -4 }, { 39251, 10, -4 }, { 42024, 10, -4 }, { -35526, 10, -4 }, { -2902, 10, -3 }, { -6813, 10, -4 }, { 12383, 10, -4 }, { -31271, 10, -4 }, { -7685, 10, -4 } }, z { { 8935, 10, -4 }, { -13839, 10, -4 }, { 2536, 10, -4 }, { -349, 10, -4 }, { -3011, 10, -4 }, { 20083, 10, -4 }, { -7172, 10, -4 }, { -10772, 10, -4 }, { 893, 10, -3 }, { -9527, 10, -4 }, { 12941, 10, -4 }, { -18192, 10, -4 }, { 21189, 10, -4 }, { -1424, 10, -4 }, { 955, 10, -4 }, { -197, 10, -2 }, { 16807, 10, -4 }, { -6734, 10, -4 }, { 4656, 10, -4 }, { 3463, 10, -4 }, { -3191, 10, -4 }, { -4822, 10, -4 }, { 895, 10, -4 }, { 15528, 10, -4 }, { -14391, 10, -4 }, { 7186, 10, -4 }, { -10366, 10, -4 }, { 17367, 10, -4 }, { -17979, 10, -4 }, { -16156, 10, -4 }, { 3791, 10, -4 }, { -1952, 10, -3 }, { 19891, 10, -4 }, { -28055, 10, -4 }, { -1251, 10, -3 }, { 28623, 10, -4 }, { 25986, 10, -4 }, { -1015, 10, -4 }, { 896, 10, -3 }, { 4263, 10, -4 }, { -5323, 10, -4 }, { -22954, 10, -4 }, { -27369, 10, -4 }, { 25053, 10, -4 }, { 1435, 10, -3 }, { -16535, 10, -4 }, { -2519, 10, -4 }, { 22936, 10, -4 }, { -12668, 10, -4 }, { 676, 10, -3 }, { 23504, 10, -4 }, { -20401, 10, -4 }, { 26723, 10, -4 }, { -26719, 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 "04078E3C00000001" }, { 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 { 689879, 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 { 60963, 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 { "11112662 9 16697778046299904912", "12553582 1 17900555479770253576", "12788726 201 18129955468508231225", "13911987 19 17901964258818793892", "14114206 34 16809559535165227386", "14114207 22 16156199141732348232", "14117953 113 17618782453778010461", "14251757 17 17822835542630809389", "14279260 333 16162742043430164850", "14468879 13 15068632577919841971", "14674994 50 16886929900785065782", "14918310 93 15223478183428436571", "150020 26 16341754776328463095", "15003188 105 18337101379994805094", "15721738 15 18116412801000665567", "17134984 74 18049991492529253023", "17809404 112 18266714944640775880", "19026451 147 18338507638160610882", "20028762 73 18341611564566273364", "20764821 26 17039794963202441943", "20775438 99 17832095582036224437", "20775530 9 18341334370806871338", "21133410 171 17977907325048791879", "21315764 21 15431444893372965666", "238 59 18187652469707751546", "25222932 49 17914042364185050559", "4017518 198 16537910747516414462", "444735 86 17407378700423984215", "44880168 125 17266951930944714062", "4573279 73 17901689085529823502", "463206 1 17981892148613568527", "6438754 60 18341046402351350885", "7471813 234 18189048690856947858", "86090 222 17761216918034803011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5538, 10, -1 }, { 1008, 10, -2 }, { 54, 10, -1 }, { 199, 10, -2 }, { 673, 10, -2 }, { 4, 10, -2 }, { -18, 10, -2 }, { -694, 10, -2 }, { 517, 10, -2 }, { -349, 10, -2 }, { -11, 10, -1 }, { 53, 10, -2 }, { -27, 10, -2 }, { -297, 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 { 1193292, 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 { 3049, 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, 9, 165, 11, 116, 152, 30, 164, 23, 43, 4, 18, 170, 35, 135, 104, 78, 140, 79, 89, 77, 74, 17, 13, 118, 175, 45, 5, 66, 47, 2, 110, 171, 94, 34, 21, 107, 158, 124, 8, 80, 91, 16, 50, 150, 71, 105, 112, 25, 6, 93, 56, 62, 38, 121, 49, 57, 90, 24, 29, 48, 85, 36, 72, 82, 46, 160, 92, 28, 156, 131, 145, 58, 67, 139, 97, 115, 22, 84, 87, 119, 63, 98, 144, 59, 161, 54, 166, 65, 159, 147, 122, 15, 148, 95, 55, 149, 157, 113, 120, 137, 111, 114, 100, 167, 123, 44, 19, 155, 133, 3, 143, 20, 138, 42, 33, 7, 75, 169, 130, 76, 154, 151, 51, 163, 64, 101, 129, 128, 83, 73, 103, 127, 134, 177, 136, 32, 31, 27, 88, 70, 146, 26, 96, 142, 61, 37, 125, 173, 141, 102, 86, 162, 53, 60, 172, 99, 153, 109, 14, 41, 126, 69, 132, 108, 168, 176, 117, 40, 68, 39, 12, 106, 52, 10, 81, 174 } } } } }, 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 { "36", "1 -0.19", "10 0.28", "11 0.28", "14 0.27", "15 0.27", "16 0.14", "17 0.14", "18 -0.14", "19 -0.14", "2 -0.19", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.36", "4 -0.36", "46 0.36", "47 0.4", "48 0.4", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.68", "7 -0.9", "8 0.28", "9 0.28" } }, { 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 { 76, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 18 20 22 24 26 28 rings", "6 19 21 23 25 27 29 rings", "6 3 8 12 16 18 20 rings", "6 4 9 13 17 19 21 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }