PC-Compounds ::= { { id { id cid 24418559 }, 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 { s, f, o, o, n, n, n, n, n, c, c, c, 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, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 29, 29, 30, 30, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 28, 31, 26, 16, 27, 10, 11, 14, 7, 18, 27, 47, 29, 31, 30, 31, 12, 16, 13, 15, 13, 17, 18, 19, 35, 20, 36, 21, 37, 38, 39, 40, 20, 41, 42, 22, 23, 24, 43, 25, 44, 26, 45, 26, 46, 28, 48, 49, 32, 33, 32, 34, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 18, rtop 40, rbottom 13, parity opposite, 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, 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 { { -57368, 10, -4 }, { 69779, 10, -4 }, { 39195, 10, -4 }, { -26742, 10, -4 }, { 23336, 10, -4 }, { -12832, 10, -4 }, { -24818, 10, -4 }, { -5914, 10, -3 }, { -51507, 10, -4 }, { 24896, 10, -4 }, { 11221, 10, -4 }, { 1388, 10, -3 }, { 5247, 10, -4 }, { 31962, 10, -4 }, { 7663, 10, -4 }, { 36214, 10, -4 }, { 11483, 10, -4 }, { -7433, 10, -4 }, { 28562, 10, -4 }, { 15975, 10, -4 }, { 45174, 10, -4 }, { 51616, 10, -4 }, { 47044, 10, -4 }, { 59927, 10, -4 }, { 55355, 10, -4 }, { 61797, 10, -4 }, { -31139, 10, -4 }, { -44462, 10, -4 }, { -57874, 10, -4 }, { -50477, 10, -4 }, { -55833, 10, -4 }, { -53548, 10, -4 }, { -61435, 10, -4 }, { -45718, 10, -4 }, { 4124, 10, -3 }, { -168, 10, -3 }, { 1664, 10, -4 }, { 18788, 10, -4 }, { 11936, 10, -4 }, { -12738, 10, -4 }, { 34943, 10, -4 }, { 13462, 10, -4 }, { 5024, 10, -3 }, { 42225, 10, -4 }, { 64934, 10, -4 }, { 56833, 10, -4 }, { -28756, 10, -4 }, { -4406, 10, -3 }, { -46747, 10, -4 }, { -52625, 10, -4 }, { -69629, 10, -4 }, { -64665, 10, -4 }, { -52779, 10, -4 }, { -36459, 10, -4 }, { -43675, 10, -4 }, { -53308, 10, -4 } }, y { { -23324, 10, -4 }, { -37398, 10, -4 }, { 9693, 10, -4 }, { -28753, 10, -4 }, { 21839, 10, -4 }, { -5075, 10, -4 }, { -6361, 10, -4 }, { -13999, 10, -4 }, { 1484, 10, -4 }, { 9015, 10, -4 }, { 22569, 10, -4 }, { 1621, 10, -4 }, { 10157, 10, -4 }, { 32717, 10, -4 }, { 35109, 10, -4 }, { 446, 10, -3 }, { -12655, 10, -4 }, { 6878, 10, -4 }, { 44512, 10, -4 }, { 45626, 10, -4 }, { -6727, 10, -4 }, { -14799, 10, -4 }, { -9017, 10, -4 }, { -2516, 10, -3 }, { -19378, 10, -4 }, { -2745, 10, -3 }, { -18645, 10, -4 }, { -18551, 10, -4 }, { -4138, 10, -4 }, { 10869, 10, -4 }, { -10549, 10, -4 }, { 8609, 10, -4 }, { -7533, 10, -4 }, { 24352, 10, -4 }, { 31346, 10, -4 }, { 36172, 10, -4 }, { -1406, 10, -3 }, { -16752, 10, -4 }, { -18661, 10, -4 }, { 14979, 10, -4 }, { 53229, 10, -4 }, { 55258, 10, -4 }, { -13214, 10, -4 }, { -2805, 10, -4 }, { -31457, 10, -4 }, { -2115, 10, -3 }, { 1813, 10, -4 }, { -2589, 10, -3 }, { -8822, 10, -4 }, { 16337, 10, -4 }, { -1174, 10, -4 }, { -17963, 10, -4 }, { -6147, 10, -4 }, { 26945, 10, -4 }, { 24584, 10, -4 }, { 31936, 10, -4 } }, z { { -12803, 10, -4 }, { -4975, 10, -4 }, { 23168, 10, -4 }, { -11985, 10, -4 }, { -84, 10, -4 }, { -11583, 10, -4 }, { -17724, 10, -4 }, { 12244, 10, -4 }, { -4571, 10, -4 }, { 467, 10, -3 }, { -6891, 10, -4 }, { 935, 10, -4 }, { -6357, 10, -4 }, { 1292, 10, -4 }, { -12651, 10, -4 }, { 12212, 10, -4 }, { 3969, 10, -4 }, { -12264, 10, -4 }, { -4153, 10, -4 }, { -11341, 10, -4 }, { 7622, 10, -4 }, { 16998, 10, -4 }, { -601, 10, -3 }, { 12743, 10, -4 }, { -10267, 10, -4 }, { -889, 10, -4 }, { -17445, 10, -4 }, { -24539, 10, -4 }, { 21366, 10, -4 }, { 5067, 10, -4 }, { -346, 10, -4 }, { 18328, 10, -4 }, { 35449, 10, -4 }, { 815, 10, -4 }, { 6706, 10, -4 }, { -18053, 10, -4 }, { 8605, 10, -4 }, { 10999, 10, -4 }, { -5174, 10, -4 }, { -17589, 10, -4 }, { -3362, 10, -4 }, { -15647, 10, -4 }, { 27661, 10, -4 }, { -1351, 10, -3 }, { 20038, 10, -4 }, { -20878, 10, -4 }, { -22278, 10, -4 }, { -32648, 10, -4 }, { -28991, 10, -4 }, { 25862, 10, -4 }, { 38945, 10, -4 }, { 36287, 10, -4 }, { 42006, 10, -4 }, { 6049, 10, -4 }, { -9942, 10, -4 }, { 2979, 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 "017498FF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837432, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55928, 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 { "10721379 63 18339372980330723404", "10928967 22 17749653151981385602", "11049842 53 17488767664682769245", "11059845 2 17559965337706764275", "11062273 23 17760351211974807424", "11331351 85 18272092634933453416", "11991303 11 17246381193775952268", "12107183 9 18342176631479895245", "12422481 6 18131066000399031237", "13726171 33 12757429389559977343", "13782708 43 17458059356938429242", "14739800 52 17414988342652384993", "14955137 171 18334579001504842388", "15021287 119 18411417306649664335", "15183329 4 18060134340644099647", "15274700 232 17762902065749601198", "15392192 29 18271816709513853854", "16112460 7 18338794632022473826", "17818456 19 17989488545479723085", "21987440 362 16412403870760250049", "22033318 11 18198928979632495265", "22849341 161 18409451379516569524", "2303208 19 17385719218693178911", "23569943 247 18267294335835859410", "24771293 8 18270104834549472920", "249057 25 17917428783126765647", "3504750 166 17703494585033677735", "397638 26 17702950210855203721", "4197921 191 18129379474685909743", "5104073 3 17703500077768827538", "5912855 24 17979077411874386391", "6058803 2 18056758969354541501", "6201320 77 17097230337234446931", "7918774 8 17894628136690655906", "9555976 147 17203611523296181959" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65964, 10, -2 }, { 1839, 10, -2 }, { 491, 10, -2 }, { 232, 10, -2 }, { 702, 10, -2 }, { 455, 10, -2 }, { -125, 10, -2 }, { -1628, 10, -2 }, { -715, 10, -2 }, { -696, 10, -2 }, { 199, 10, -2 }, { 399, 10, -2 }, { -104, 10, -2 }, { -186, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1422688, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3675, 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 { 2, 88, 95, 59, 20, 11, 61, 81, 37, 39, 50, 52, 91, 77, 80, 71, 68, 69, 101, 35, 65, 109, 66, 76, 99, 84, 12, 15, 96, 86, 26, 25, 70, 90, 106, 41, 107, 63, 72, 85, 102, 57, 62, 108, 92, 104, 93, 27, 28, 14, 43, 17, 34, 73, 58, 3, 75, 40, 32, 42, 103, 48, 56, 44, 87, 67, 38, 21, 83, 100, 1, 105, 97, 7, 79, 22, 19, 36, 94, 24, 18, 89, 46, 8, 74, 60, 4, 45, 49, 82, 33, 29, 51, 9, 53, 31, 55, 10, 47, 6, 98, 54, 23, 30, 16, 78, 13, 5, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.33", "10 -0.24", "11 -0.2", "12 -0.18", "13 -0.09", "14 -0.18", "15 -0.11", "16 0.57", "17 0.18", "18 0.48", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 0.57", "28 0.29", "29 0.17", "3 -0.57", "30 0.17", "31 0.72", "32 -0.15", "33 0.14", "34 0.14", "35 0.15", "36 0.15", "4 -0.57", "40 0.06", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "5 0.33", "50 0.15", "6 -0.51", "7 -0.37", "8 -0.62", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "3 8 9 31 cation", "5 5 10 11 12 13 rings", "6 21 22 23 24 25 26 rings", "6 5 11 14 15 19 20 rings", "6 8 9 29 30 31 32 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }