PC-Compounds ::= { { id { id cid 70983400 }, 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 }, element { s, f, f, o, o, o, n, n, n, 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, 1, 1, 1, 2, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 4, 5, 7, 15, 23, 27, 14, 10, 13, 14, 16, 38, 25, 28, 48, 11, 14, 31, 12, 32, 33, 13, 34, 35, 36, 37, 17, 18, 19, 39, 40, 20, 41, 21, 42, 22, 24, 23, 43, 23, 44, 25, 45, 26, 46, 27, 27, 47, 29, 49, 50, 30, 51, 52, 53, 54, 55 }, order { double, double, single, single, single, single, double, single, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 31, 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 }, conformers { { x { { -19093, 10, -4 }, { -9163, 10, -4 }, { 43712, 10, -4 }, { -625, 10, -3 }, { -29724, 10, -4 }, { -15336, 10, -4 }, { -2501, 10, -3 }, { -3427, 10, -4 }, { 35449, 10, -4 }, { -26132, 10, -4 }, { -39534, 10, -4 }, { -42539, 10, -4 }, { -37346, 10, -4 }, { -14557, 10, -4 }, { -16117, 10, -4 }, { 9022, 10, -4 }, { -24182, 10, -4 }, { -5705, 10, -4 }, { 18264, 10, -4 }, { -21831, 10, -4 }, { -3355, 10, -4 }, { 22538, 10, -4 }, { -11416, 10, -4 }, { 22584, 10, -4 }, { 31133, 10, -4 }, { 31179, 10, -4 }, { 35453, 10, -4 }, { 31403, 10, -4 }, { 37184, 10, -4 }, { 32797, 10, -4 }, { -25878, 10, -4 }, { -47231, 10, -4 }, { -39559, 10, -4 }, { -37051, 10, -4 }, { -53185, 10, -4 }, { -35108, 10, -4 }, { -44714, 10, -4 }, { -3826, 10, -4 }, { 6801, 10, -4 }, { 13788, 10, -4 }, { -32372, 10, -4 }, { 631, 10, -4 }, { -2811, 10, -3 }, { 4747, 10, -4 }, { 19131, 10, -4 }, { 19332, 10, -4 }, { 34542, 10, -4 }, { 41747, 10, -4 }, { 348, 10, -2 }, { 20473, 10, -4 }, { 3413, 10, -3 }, { 48141, 10, -4 }, { 36019, 10, -4 }, { 37178, 10, -4 }, { 21904, 10, -4 } }, y { { 4755, 10, -4 }, { 48668, 10, -4 }, { -73, 10, -3 }, { 591, 10, -4 }, { 8993, 10, -4 }, { -34013, 10, -4 }, { -7193, 10, -4 }, { -28193, 10, -4 }, { 6871, 10, -4 }, { -21126, 10, -4 }, { -26338, 10, -4 }, { -17633, 10, -4 }, { -402, 10, -3 }, { -28422, 10, -4 }, { 17923, 10, -4 }, { -34718, 10, -4 }, { 29303, 10, -4 }, { 1693, 10, -3 }, { -25632, 10, -4 }, { 3969, 10, -3 }, { 27318, 10, -4 }, { -13661, 10, -4 }, { 38699, 10, -4 }, { -29167, 10, -4 }, { -5226, 10, -4 }, { -20733, 10, -4 }, { -8762, 10, -4 }, { 11077, 10, -4 }, { 24803, 10, -4 }, { 29946, 10, -4 }, { -21557, 10, -4 }, { -24656, 10, -4 }, { -37008, 10, -4 }, { -21213, 10, -4 }, { -17427, 10, -4 }, { 2238, 10, -4 }, { 985, 10, -4 }, { -23083, 10, -4 }, { -43788, 10, -4 }, { -37831, 10, -4 }, { 30326, 10, -4 }, { 8112, 10, -4 }, { 48549, 10, -4 }, { 26542, 10, -4 }, { -11245, 10, -4 }, { -38457, 10, -4 }, { -23481, 10, -4 }, { 12654, 10, -4 }, { 39, 10, -2 }, { 11745, 10, -4 }, { 32032, 10, -4 }, { 24368, 10, -4 }, { 23152, 10, -4 }, { 39787, 10, -4 }, { 30905, 10, -4 } }, z { { 13249, 10, -4 }, { -24832, 10, -4 }, { -21764, 10, -4 }, { 18564, 10, -4 }, { 2217, 10, -3 }, { -9033, 10, -4 }, { 269, 10, -3 }, { 10105, 10, -4 }, { 3705, 10, -4 }, { 7826, 10, -4 }, { 276, 10, -3 }, { -9327, 10, -4 }, { -5014, 10, -4 }, { 1875, 10, -4 }, { 184, 10, -3 }, { 6749, 10, -4 }, { 2062, 10, -4 }, { -7388, 10, -4 }, { -831, 10, -4 }, { -6945, 10, -4 }, { -16394, 10, -4 }, { 4912, 10, -4 }, { -16172, 10, -4 }, { -13614, 10, -4 }, { -2125, 10, -4 }, { -20653, 10, -4 }, { -14908, 10, -4 }, { 1676, 10, -3 }, { 20045, 10, -4 }, { 33687, 10, -4 }, { 18766, 10, -4 }, { 10399, 10, -4 }, { 327, 10, -4 }, { -18113, 10, -4 }, { -11823, 10, -4 }, { -1369, 10, -3 }, { 1357, 10, -4 }, { 18877, 10, -4 }, { 1011, 10, -4 }, { 16111, 10, -4 }, { 9118, 10, -4 }, { -7709, 10, -4 }, { -6784, 10, -4 }, { -23583, 10, -4 }, { 14935, 10, -4 }, { -18221, 10, -4 }, { -30607, 10, -4 }, { -1749, 10, -4 }, { 24324, 10, -4 }, { 17327, 10, -4 }, { 12378, 10, -4 }, { 19732, 10, -4 }, { 41641, 10, -4 }, { 35622, 10, -4 }, { 3418, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043B1EE800000001" }, { 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 { 579314, 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 { 50763, 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 18051155608659222360", "10498660 4 18334022674322614791", "10838868 49 16888011029589285833", "10871710 139 18190765075525576575", "11112241 14 16985455355111987139", "11513181 2 17125087886190369980", "12156800 1 15954616946994432324", "12160290 23 17677607549777302765", "12553582 1 18189070826743565725", "13761468 95 17187894876486725054", "14114206 34 17195742065347042304", "14117953 113 18193544782501748492", "14279260 333 12205061415339711433", "14840074 17 18121805858500548417", "151778 21 17325504206547098980", "15297060 5 17192939852426085960", "15840311 113 17845392041487701251", "161222 619 17626641041101983832", "17921350 177 17691416204482864150", "20600515 1 17828182622084412378", "20775438 99 17836322074947542981", "22113638 7 17763171845018141702", "238 59 17252864953756887917", "238918 7 17985531489478998976", "25019877 29 16050413152428395638", "27425 322 14352043303157115484", "35225 105 18057321674194341631", "469060 322 18191048843967812179", "474144 1 16533401195280642664", "508706 21 18264772060788075782", "5252454 2 18050584953455051840", "57307002 19 17979604017635207769", "6287921 2 17985000429383313674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57414, 10, -2 }, { 749, 10, -2 }, { 624, 10, -2 }, { 245, 10, -2 }, { 226, 10, -2 }, { 341, 10, -2 }, { 4, 10, -1 }, { -104, 10, -2 }, { 36, 10, -2 }, { -188, 10, -2 }, { -172, 10, -2 }, { 219, 10, -2 }, { 233, 10, -2 }, { 368, 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 { 1198569, 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 { 3287, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 29, 114, 148, 62, 54, 137, 40, 159, 183, 101, 120, 136, 79, 30, 146, 69, 23, 34, 55, 145, 76, 160, 41, 104, 182, 82, 166, 56, 175, 20, 191, 142, 109, 131, 78, 77, 33, 99, 144, 85, 57, 117, 118, 31, 106, 16, 116, 95, 192, 90, 187, 37, 134, 36, 86, 179, 50, 89, 97, 73, 46, 172, 143, 127, 59, 154, 35, 94, 72, 186, 51, 80, 64, 91, 108, 12, 27, 180, 174, 163, 149, 111, 47, 126, 53, 71, 17, 39, 124, 184, 112, 119, 103, 161, 92, 52, 18, 156, 190, 105, 26, 125, 102, 169, 9, 167, 19, 88, 157, 74, 75, 140, 13, 152, 173, 164, 98, 177, 121, 48, 170, 22, 4, 181, 155, 10, 138, 61, 122, 84, 133, 100, 178, 110, 65, 32, 129, 66, 15, 153, 96, 63, 141, 128, 176, 25, 68, 188, 123, 43, 38, 151, 168, 115, 28, 70, 14, 147, 2, 113, 44, 107, 135, 130, 189, 165, 185, 7, 158, 81, 150, 132, 5, 3, 87, 49, 171, 60, 58, 67, 162, 11, 21, 93, 8, 45, 83, 24, 6, 139, 42 } } } } }, 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 { "35", "1 1.45", "10 0.42", "13 0.36", "14 0.57", "15 -0.01", "16 0.44", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 0.1", "26 -0.15", "27 0.19", "28 0.37", "3 -0.19", "38 0.37", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "5 -0.65", "6 -0.57", "7 -0.85", "8 -0.73", "9 -0.87" } }, { 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 { 1, 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 { "10", "1 30 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "5 7 10 11 12 13 rings", "6 15 17 18 20 21 23 rings", "6 19 22 24 25 26 27 rings" } } }, count { heavy-atom 30, 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 } } }