PC-Compounds ::= { { id { id cid 24687847 }, 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 }, element { o, o, o, o, 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, 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, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 17, 18, 19, 21, 20, 22, 21, 22, 25, 53, 26, 54, 33, 55, 34, 56, 14, 16, 17, 13, 15, 18, 14, 35, 36, 39, 40, 16, 37, 38, 41, 42, 19, 20, 43, 44, 45, 46, 23, 24, 25, 27, 26, 28, 29, 30, 31, 47, 32, 48, 33, 49, 34, 50, 33, 51, 34, 52 }, order { double, 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, 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 } }, 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 }, conformers { { x { { 31486, 10, -4 }, { -31585, 10, -4 }, { 49324, 10, -4 }, { -49381, 10, -4 }, { 58403, 10, -4 }, { -58342, 10, -4 }, { 83891, 10, -4 }, { -8226, 10, -3 }, { 109104, 10, -4 }, { -109421, 10, -4 }, { 13314, 10, -4 }, { -13371, 10, -4 }, { -359, 10, -3 }, { 7556, 10, -4 }, { -7611, 10, -4 }, { 3533, 10, -4 }, { 26907, 10, -4 }, { -26964, 10, -4 }, { 36351, 10, -4 }, { -3635, 10, -3 }, { 59603, 10, -4 }, { -59622, 10, -4 }, { 72718, 10, -4 }, { -72803, 10, -4 }, { 8431, 10, -3 }, { -83569, 10, -4 }, { 73352, 10, -4 }, { -74341, 10, -4 }, { 96537, 10, -4 }, { -95874, 10, -4 }, { 8558, 10, -3 }, { -86646, 10, -4 }, { 97172, 10, -4 }, { -97413, 10, -4 }, { -8402, 10, -4 }, { 521, 10, -4 }, { -3615, 10, -4 }, { -15127, 10, -4 }, { 15071, 10, -4 }, { 3546, 10, -4 }, { -581, 10, -4 }, { 8345, 10, -4 }, { 34086, 10, -4 }, { 35459, 10, -4 }, { -35251, 10, -4 }, { -34211, 10, -4 }, { 64515, 10, -4 }, { -66174, 10, -4 }, { 105537, 10, -4 }, { -104274, 10, -4 }, { 86021, 10, -4 }, { -87796, 10, -4 }, { 74755, 10, -4 }, { -90744, 10, -4 }, { 116041, 10, -4 }, { -11572, 10, -3 } }, y { { -16532, 10, -4 }, { 16527, 10, -4 }, { 1364, 10, -4 }, { -1369, 10, -4 }, { 2252, 10, -3 }, { -22515, 10, -4 }, { 21157, 10, -4 }, { -2101, 10, -3 }, { -16009, 10, -4 }, { 15976, 10, -4 }, { -2144, 10, -4 }, { 2143, 10, -4 }, { 12996, 10, -4 }, { 11353, 10, -4 }, { -11352, 10, -4 }, { -12997, 10, -4 }, { -5091, 10, -4 }, { 5089, 10, -4 }, { 6658, 10, -4 }, { -6657, 10, -4 }, { 10381, 10, -4 }, { -10383, 10, -4 }, { 355, 10, -3 }, { -3559, 10, -4 }, { 9215, 10, -4 }, { -915, 10, -3 }, { -8687, 10, -4 }, { 8595, 10, -4 }, { 2641, 10, -4 }, { -2584, 10, -4 }, { -15262, 10, -4 }, { 15162, 10, -4 }, { -9597, 10, -4 }, { 9573, 10, -4 }, { 22747, 10, -4 }, { 1258, 10, -3 }, { -12546, 10, -4 }, { -1912, 10, -3 }, { 19127, 10, -4 }, { 12537, 10, -4 }, { -1258, 10, -3 }, { -22751, 10, -4 }, { 12934, 10, -4 }, { 12283, 10, -4 }, { -13065, 10, -4 }, { -12139, 10, -4 }, { -13284, 10, -4 }, { 13131, 10, -4 }, { 7107, 10, -4 }, { -6929, 10, -4 }, { -24778, 10, -4 }, { 24613, 10, -4 }, { 24343, 10, -4 }, { -23289, 10, -4 }, { -10677, 10, -4 }, { 10706, 10, -4 } }, z { { -2361, 10, -4 }, { 3799, 10, -4 }, { -137, 10, -3 }, { 2209, 10, -4 }, { -1487, 10, -4 }, { 607, 10, -4 }, { -11418, 10, -4 }, { -12651, 10, -4 }, { 4493, 10, -4 }, { 174, 10, -4 }, { -3834, 10, -4 }, { 4666, 10, -4 }, { 576, 10, -3 }, { -454, 10, -3 }, { 5379, 10, -4 }, { -492, 10, -3 }, { -294, 10, -3 }, { 3756, 10, -4 }, { -2645, 10, -4 }, { 263, 10, -3 }, { -896, 10, -4 }, { 1182, 10, -4 }, { 438, 10, -4 }, { 82, 10, -3 }, { -4865, 10, -4 }, { -6066, 10, -4 }, { 7106, 10, -4 }, { 7492, 10, -4 }, { -3503, 10, -4 }, { -6286, 10, -4 }, { 8463, 10, -4 }, { 7269, 10, -4 }, { 3158, 10, -4 }, { 38, 10, -3 }, { 4524, 10, -4 }, { 15919, 10, -4 }, { 15522, 10, -4 }, { 388, 10, -3 }, { -3075, 10, -4 }, { -14679, 10, -4 }, { -15076, 10, -4 }, { -3695, 10, -4 }, { 6035, 10, -4 }, { -11997, 10, -4 }, { 11438, 10, -4 }, { -6604, 10, -4 }, { 11452, 10, -4 }, { 13046, 10, -4 }, { -7659, 10, -4 }, { -11652, 10, -4 }, { 13688, 10, -4 }, { 12505, 10, -4 }, { -12136, 10, -4 }, { -16823, 10, -4 }, { 244, 10, -4 }, { -5036, 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 "0178B4E700000001" }, { 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 { 879496, 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 { 55824, 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 11097854094957711279", "11315181 36 17703795830482491379", "11409948 35 17313658249607704714", "11828042 53 18124312702311521065", "12013929 2 18408323272486802818", "12089408 11 18409730685566060820", "12144603 126 18408321069026590643", "12522641 33 18409731751109269322", "12664476 115 18343299267016778000", "14251764 46 18411138030321545938", "15061470 23 18409446990239548796", "15065858 18 18041278850135406923", "15150948 74 14045744815740198308", "15247644 1 15123795088864590981", "15510794 2 17418098693469129566", "15840311 113 18113339748132456988", "16087824 20 18412265009294367149", "1754911 235 18342740732320891877", "21362267 313 18271246002611320074", "21792934 111 18130782374504016296", "22164985 6 18187079576915563926", "232437 2 18410575098096762939", "249057 3 14923948976512783314", "3092352 35 18259704515460719123", "33684 2 18411138030326807696", "395649 100 18335422405029336531", "4017518 198 16272208601020704687", "44389302 135 18341888560251868842", "4625314 4 18410856606894985860", "59521270 166 18335699417508126871", "6081469 158 17748824116662334404", "6523845 18 15339116827503209706", "67123 10 18413108359464063305", "9663363 56 15554446289495789673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63105, 10, -2 }, { 4499, 10, -2 }, { 191, 10, -2 }, { 83, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 36, 10, -2 }, { -95, 10, -2 }, { 5, 10, -2 }, { -11, 10, -2 }, { -8, 10, -2 }, { -3, 10, -2 }, { -264, 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 { 134986, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3447, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 65, 55, 32, 38, 17, 75, 10, 19, 52, 85, 50, 72, 2, 40, 56, 60, 51, 67, 6, 11, 87, 5, 34, 43, 29, 86, 78, 54, 68, 70, 3, 42, 74, 61, 84, 82, 66, 14, 71, 44, 8, 41, 48, 35, 36, 73, 69, 57, 26, 18, 31, 47, 59, 80, 13, 30, 12, 23, 83, 37, 64, 46, 53, 22, 77, 76, 81, 45, 27, 24, 16, 20, 15, 4, 28, 49, 39, 33, 62, 58, 9, 21, 63, 7, 25 } } } } }, 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 { "44", "1 -0.57", "10 -0.53", "11 -0.66", "12 -0.66", "13 0.3", "14 0.3", "15 0.3", "16 0.3", "17 0.57", "18 0.57", "19 0.34", "2 -0.57", "20 0.34", "21 0.63", "22 0.63", "23 0.09", "24 0.09", "25 0.08", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.08", "4 -0.43", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.45", "54 0.45", "55 0.45", "56 0.45", "6 -0.57", "7 -0.53", "8 -0.53", "9 -0.53" } }, { 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 { 112, 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 { "11", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "6 11 12 13 14 15 16 rings", "6 23 25 27 29 31 33 rings", "6 24 26 28 30 32 34 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 78 } } }