PC-Compounds ::= { { id { id cid 71310938 }, 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 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 12, value 13 }, { aid 13, value 13 } } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 13, 13, 13 }, aid2 { 2, 7, 11, 5, 12, 12, 10, 12, 13, 24, 8, 9, 10, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 7, bottom 11, below -1, parity any, type tetrahedral }, planar { left 5, ltop -1, lbottom 3, right 10, rtop 7, rbottom 20, parity same, type planar } }, 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 }, conformers { { x { { 30172, 10, -4 }, { 43017, 10, -4 }, { -15889, 10, -4 }, { -26915, 10, -4 }, { -4635, 10, -4 }, { -38127, 10, -4 }, { 19751, 10, -4 }, { 25291, 10, -4 }, { 19971, 10, -4 }, { 5796, 10, -4 }, { 20023, 10, -4 }, { -26961, 10, -4 }, { -51493, 10, -4 }, { 35487, 10, -4 }, { 19044, 10, -4 }, { 25575, 10, -4 }, { 30144, 10, -4 }, { 15295, 10, -4 }, { 14305, 10, -4 }, { 4904, 10, -4 }, { 2421, 10, -3 }, { 20625, 10, -4 }, { 9678, 10, -4 }, { -36886, 10, -4 }, { -57695, 10, -4 }, { -55399, 10, -4 }, { -5155, 10, -3 } }, y { { 7665, 10, -4 }, { 699, 10, -3 }, { -1362, 10, -4 }, { -213, 10, -4 }, { -3001, 10, -4 }, { 1621, 10, -4 }, { -616, 10, -3 }, { -19505, 10, -4 }, { -5729, 10, -4 }, { -4281, 10, -4 }, { 20659, 10, -4 }, { -3, 10, -4 }, { 332, 10, -3 }, { -21254, 10, -4 }, { -27872, 10, -4 }, { -19853, 10, -4 }, { -5384, 10, -4 }, { -14798, 10, -4 }, { 2573, 10, -4 }, { -4129, 10, -4 }, { 30192, 10, -4 }, { 2066, 10, -3 }, { 20327, 10, -4 }, { 1613, 10, -4 }, { -4836, 10, -4 }, { 12842, 10, -4 }, { 3247, 10, -4 } }, z { { -6671, 10, -4 }, { 838, 10, -4 }, { -6632, 10, -4 }, { 1356, 10, -3 }, { 1555, 10, -4 }, { -6648, 10, -4 }, { -277, 10, -4 }, { -5317, 10, -4 }, { 15018, 10, -4 }, { -5976, 10, -4 }, { 697, 10, -4 }, { 1289, 10, -4 }, { -1437, 10, -4 }, { -1697, 10, -4 }, { -1982, 10, -4 }, { -16274, 10, -4 }, { 19066, 10, -4 }, { 19071, 10, -4 }, { 19323, 10, -4 }, { -17007, 10, -4 }, { -2688, 10, -4 }, { 11581, 10, -4 }, { -2728, 10, -4 }, { -16726, 10, -4 }, { -5235, 10, -4 }, { -5107, 10, -4 }, { 9488, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04401E5A00000001" }, { 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 { 200779, 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 { 25388, 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 { "11471102 20 18411420609505810964", "12346645 6 18413671301207520942", "12500047 106 17385722530128502955", "12932764 1 17603863390779898623", "170605 34 18260268585709020742", "17834072 33 18341048614243703759", "20279233 1 17168148935809538947", "20339313 130 18200040534242897926", "20606313 2 18410011044094127588", "20645476 183 17846211202623443975", "20645477 70 18338516335443122111", "212847 35 17632015248016550849", "23048698 100 18272373040341714803", "231179 274 18260544545853031284", "23402655 69 18272932713261437277", "3060560 45 18272091608557186398", "3248919 1 18272652337754266683", "522135 26 18343584014599818911", "8030462 33 17346883342591942699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 24381, 10, -2 }, { 856, 10, -2 }, { 145, 10, -2 }, { 105, 10, -2 }, { 1028, 10, -2 }, { 18, 10, -2 }, { -34, 10, -2 }, { 152, 10, -2 }, { 52, 10, -2 }, { -186, 10, -2 }, { 13, 10, -2 }, { -12, 10, -2 }, { -14, 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 { 449864, 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 { 1561, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 198, 186, 154, 183, 169, 108, 193, 56, 229, 128, 92, 206, 131, 137, 150, 195, 98, 134, 58, 185, 223, 174, 22, 228, 225, 171, 176, 79, 205, 214, 200, 86, 83, 121, 180, 44, 213, 140, 4, 64, 177, 207, 125, 77, 94, 230, 122, 96, 133, 109, 81, 139, 123, 93, 192, 37, 218, 210, 49, 106, 104, 115, 95, 165, 197, 212, 201, 28, 88, 167, 45, 145, 168, 194, 101, 50, 196, 202, 143, 191, 129, 67, 146, 107, 216, 182, 51, 21, 138, 141, 219, 11, 62, 10, 20, 148, 181, 24, 32, 170, 144, 116, 178, 61, 153, 204, 147, 149, 68, 188, 26, 190, 215, 158, 42, 118, 142, 5, 152, 209, 157, 126, 189, 9, 127, 19, 43, 135, 211, 74, 54, 184, 160, 73, 78, 112, 91, 30, 224, 187, 76, 199, 34, 90, 130, 105, 59, 159, 97, 33, 161, 156, 226, 57, 173, 203, 18, 75, 175, 36, 163, 114, 208, 2, 84, 8, 89, 221, 29, 99, 120, 72, 38, 136, 124, 102, 46, 71, 7, 85, 217, 162, 87, 227, 164, 222, 25, 47, 52, 110, 12, 31, 65, 35, 220, 3, 6, 117, 15, 60, 166, 17, 66, 70, 27, 151, 53, 119, 155, 69, 113, 103, 39, 63, 111, 48, 14, 100, 41, 80, 82, 172, 13, 55, 16, 179, 132, 23, 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 { "13", "1 0.11", "10 0.33", "11 0.19", "12 0.78", "13 0.3", "2 -0.5", "20 0.06", "24 0.37", "3 -0.09", "4 -0.57", "5 -0.51", "6 -0.73", "7 0.25" } }, { 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 { 5, 10, 0 } }, { 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 { "5", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 7 8 9 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 2, covalent-unit 1, tautomers 2 } } }