PC-Compounds ::= { { id { id cid 65280121 }, 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 { s, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 3, 11, 8, 11, 8, 9, 13, 29, 6, 7, 8, 21, 7, 22, 23, 24, 25, 10, 12, 26, 11, 27, 28, 15, 16, 14, 30, 31, 17, 32, 33, 18, 34, 19, 35, 36, 37, 38, 20, 39, 20, 40, 41 }, order { single, single, single, double, double, 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, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 12, below 26, 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 }, conformers { { x { { -1477, 10, -3 }, { -19972, 10, -4 }, { -3045, 10, -3 }, { 27582, 10, -4 }, { -44255, 10, -4 }, { -5074, 10, -3 }, { -44176, 10, -4 }, { -3107, 10, -3 }, { 14172, 10, -4 }, { 3921, 10, -4 }, { -10146, 10, -4 }, { 10983, 10, -4 }, { 37622, 10, -4 }, { 51626, 10, -4 }, { 2933, 10, -4 }, { 16108, 10, -4 }, { 62308, 10, -4 }, { 8, 10, -4 }, { 13183, 10, -4 }, { 5133, 10, -4 }, { -50818, 10, -4 }, { -61564, 10, -4 }, { -45894, 10, -4 }, { -3493, 10, -3 }, { -50591, 10, -4 }, { 13764, 10, -4 }, { 6864, 10, -4 }, { 3761, 10, -4 }, { 28483, 10, -4 }, { 36035, 10, -4 }, { 37019, 10, -4 }, { 5338, 10, -3 }, { 5259, 10, -3 }, { -1062, 10, -4 }, { 22251, 10, -4 }, { 72263, 10, -4 }, { 61877, 10, -4 }, { 61058, 10, -4 }, { -6249, 10, -4 }, { 17136, 10, -4 }, { 285, 10, -3 } }, y { { -24674, 10, -4 }, { -7625, 10, -4 }, { -18824, 10, -4 }, { -9961, 10, -4 }, { -2748, 10, -4 }, { 5084, 10, -4 }, { 12251, 10, -4 }, { -10129, 10, -4 }, { -8012, 10, -4 }, { -15702, 10, -4 }, { -15087, 10, -4 }, { 6784, 10, -4 }, { -8264, 10, -4 }, { -1023, 10, -3 }, { 11292, 10, -4 }, { 15862, 10, -4 }, { -8298, 10, -4 }, { 24878, 10, -4 }, { 29447, 10, -4 }, { 33956, 10, -4 }, { -7826, 10, -4 }, { 5155, 10, -4 }, { 5624, 10, -4 }, { 17521, 10, -4 }, { 17139, 10, -4 }, { -12456, 10, -4 }, { -26243, 10, -4 }, { -1161, 10, -3 }, { -19346, 10, -4 }, { -15558, 10, -4 }, { 175, 10, -3 }, { -3096, 10, -4 }, { -20298, 10, -4 }, { 4379, 10, -4 }, { 12656, 10, -4 }, { -9754, 10, -4 }, { 1798, 10, -4 }, { -15486, 10, -4 }, { 28389, 10, -4 }, { 36513, 10, -4 }, { 44534, 10, -4 } }, z { { -8931, 10, -4 }, { 9078, 10, -4 }, { -8899, 10, -4 }, { 673, 10, -3 }, { 4119, 10, -4 }, { -6917, 10, -4 }, { 4516, 10, -4 }, { 1185, 10, -4 }, { 1401, 10, -4 }, { 10031, 10, -4 }, { 4531, 10, -4 }, { 99, 10, -4 }, { -3706, 10, -4 }, { 2045, 10, -4 }, { -10363, 10, -4 }, { 9365, 10, -4 }, { -8607, 10, -4 }, { -11558, 10, -4 }, { 8172, 10, -4 }, { -2291, 10, -4 }, { 111, 10, -2 }, { -7358, 10, -4 }, { -1659, 10, -3 }, { 2486, 10, -4 }, { 1175, 10, -3 }, { -865, 10, -3 }, { 10955, 10, -4 }, { 20224, 10, -4 }, { 10619, 10, -4 }, { -11748, 10, -4 }, { -8128, 10, -4 }, { 1019, 10, -3 }, { 6289, 10, -4 }, { -17728, 10, -4 }, { 17733, 10, -4 }, { -4296, 10, -4 }, { -12817, 10, -4 }, { -16769, 10, -4 }, { -19711, 10, -4 }, { 1541, 10, -3 }, { -3215, 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 "03E4187900000001" }, { 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 { 275749, 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 { 35521, 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 { "10366900 7 17240475927877450683", "104564 63 18191302667849592089", "12011746 2 18337104575634842725", "12166972 35 18202562917143638763", "12553582 1 18336250285101859458", "12788726 201 18261955120824655114", "13583140 156 16126950027492926746", "14347329 18 16517065356147844445", "14790565 3 18335427854709825756", "14955137 171 18339100236347058315", "15048467 5 16805609148542280134", "1601671 61 18339361868358394907", "17492 89 18052534662502506679", "17980427 23 15769506390683705706", "18769570 83 18261112933176760626", "20197701 30 9655576275684674014", "20671657 1 18265057010340431925", "21285901 2 18128544764797988366", "21304303 64 17240777228227904452", "22094290 62 18409447024978478243", "23402539 116 18413668002667719926", "23557571 272 18270408179325522870", "23558518 356 18048312537983702611", "23559900 14 17561077042868526154", "3084891 8 18196937660578801478", "350125 39 18192159398246441563", "352729 6 16603498351364130674", "59755656 215 18199194997359939534", "6328613 192 18410579500174913044", "68521 5 18336268942729521260", "7164475 11 17910663599418381071", "7832392 63 18338791312360770731", "81228 2 18192451696619391682", "9981440 41 17330545961181484201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4005, 10, -1 }, { 994, 10, -2 }, { 33, 10, -1 }, { 11, 10, -1 }, { 447, 10, -2 }, { 254, 10, -2 }, { -8, 10, -2 }, { -376, 10, -2 }, { -136, 10, -2 }, { 19, 10, -2 }, { -29, 10, -2 }, { 2, 10, -2 }, { 8, 10, -2 }, { 6, 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 { 816397, 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 { 2345, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 82, 168, 173, 59, 56, 100, 143, 18, 197, 129, 30, 189, 158, 54, 5, 134, 176, 174, 172, 200, 51, 167, 136, 44, 201, 17, 187, 71, 164, 130, 33, 31, 94, 108, 207, 152, 139, 26, 12, 190, 128, 85, 159, 60, 106, 138, 69, 50, 66, 196, 88, 171, 147, 102, 83, 193, 209, 67, 205, 7, 182, 121, 123, 45, 151, 156, 80, 157, 77, 90, 149, 116, 47, 131, 3, 135, 16, 183, 204, 161, 163, 166, 154, 119, 57, 160, 39, 110, 52, 146, 68, 41, 112, 13, 140, 185, 137, 25, 109, 142, 148, 91, 144, 21, 95, 124, 4, 122, 79, 62, 10, 55, 162, 127, 150, 188, 36, 191, 76, 170, 22, 165, 89, 125, 81, 2, 178, 73, 101, 61, 46, 186, 141, 9, 111, 177, 117, 58, 15, 199, 103, 198, 84, 64, 194, 133, 202, 37, 78, 195, 184, 14, 72, 23, 48, 11, 203, 70, 43, 98, 6, 87, 208, 8, 120, 97, 179, 99, 107, 65, 114, 86, 153, 53, 132, 145, 181, 155, 42, 35, 27, 206, 63, 118, 19, 96, 192, 20, 126, 49, 34, 93, 113, 28, 74, 92, 38, 24, 29, 115, 104, 169, 175, 180, 75, 105, 32, 40 } } } } }, 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 { "29", "1 0.18", "10 0.18", "11 0.2", "12 -0.14", "13 0.27", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.1", "22 0.1", "23 0.1", "24 0.1", "25 0.1", "29 0.36", "3 -0.51", "34 0.15", "35 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "5 -0.01", "6 -0.2", "7 -0.2", "8 0.43", "9 0.41" } }, { 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 { "7", "1 17 hydrophobe", "1 2 acceptor", "1 4 cation", "1 4 donor", "3 2 3 8 cation", "5 1 2 3 8 11 rings", "6 12 15 16 18 19 20 rings" } } }, count { heavy-atom 20, 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 3 } } }