PC-Compounds ::= { { id { id cid 70245525 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 27, 15, 19, 9, 10, 11, 10, 12, 15, 17, 41, 16, 19, 42, 29, 53, 54, 13, 15, 14, 12, 33, 19, 20, 34, 20, 35, 18, 36, 37, 21, 38, 39, 22, 24, 40, 25, 26, 23, 43, 27, 30, 28, 44, 29, 45, 31, 46, 28, 47, 32, 48, 49, 50, 32, 51, 52 }, order { single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { -61566, 10, -4 }, { 31706, 10, -4 }, { 8866, 10, -4 }, { 32509, 10, -4 }, { 32079, 10, -4 }, { 23154, 10, -4 }, { -4869, 10, -4 }, { -1963, 10, -3 }, { 38346, 10, -4 }, { 39901, 10, -4 }, { 19299, 10, -4 }, { 19327, 10, -4 }, { 51761, 10, -4 }, { 54084, 10, -4 }, { 3085, 10, -3 }, { -17415, 10, -4 }, { 14867, 10, -4 }, { -29183, 10, -4 }, { 7808, 10, -4 }, { 59758, 10, -4 }, { 969, 10, -4 }, { -33238, 10, -4 }, { -4417, 10, -3 }, { -36062, 10, -4 }, { -2854, 10, -4 }, { -8121, 10, -4 }, { -51047, 10, -4 }, { -46993, 10, -4 }, { -15768, 10, -4 }, { -48479, 10, -4 }, { -21033, 10, -4 }, { -24857, 10, -4 }, { 11346, 10, -4 }, { 5699, 10, -3 }, { 60162, 10, -4 }, { -18024, 10, -4 }, { -17182, 10, -4 }, { 14508, 10, -4 }, { 19664, 10, -4 }, { 70538, 10, -4 }, { 23215, 10, -4 }, { -5366, 10, -4 }, { -27873, 10, -4 }, { -32998, 10, -4 }, { 4228, 10, -4 }, { -5254, 10, -4 }, { -52345, 10, -4 }, { -56373, 10, -4 }, { -52258, 10, -4 }, { -40121, 10, -4 }, { -28107, 10, -4 }, { -34953, 10, -4 }, { -28988, 10, -4 }, { -13043, 10, -4 } }, y { { 1778, 10, -4 }, { 27798, 10, -4 }, { -44421, 10, -4 }, { -5957, 10, -4 }, { -28369, 10, -4 }, { 20291, 10, -4 }, { -25803, 10, -4 }, { 43233, 10, -4 }, { 6763, 10, -4 }, { -1777, 10, -3 }, { -9704, 10, -4 }, { -23441, 10, -4 }, { 7744, 10, -4 }, { -16571, 10, -4 }, { 19339, 10, -4 }, { -32978, 10, -4 }, { 31729, 10, -4 }, { -23703, 10, -4 }, { -31929, 10, -4 }, { -4372, 10, -4 }, { 30234, 10, -4 }, { -16388, 10, -4 }, { -7772, 10, -4 }, { -22403, 10, -4 }, { 37383, 10, -4 }, { 21706, 10, -4 }, { -6472, 10, -4 }, { -13788, 10, -4 }, { 36004, 10, -4 }, { 39, 10, -4 }, { 20327, 10, -4 }, { 27475, 10, -4 }, { -2402, 10, -4 }, { 17247, 10, -4 }, { -25528, 10, -4 }, { -39001, 10, -4 }, { -40044, 10, -4 }, { 32741, 10, -4 }, { 40778, 10, -4 }, { -3267, 10, -4 }, { 12658, 10, -4 }, { -15679, 10, -4 }, { -17425, 10, -4 }, { -28025, 10, -4 }, { 44024, 10, -4 }, { 16081, 10, -4 }, { -12765, 10, -4 }, { -5332, 10, -4 }, { 9903, 10, -4 }, { 1722, 10, -4 }, { 13705, 10, -4 }, { 26327, 10, -4 }, { 42227, 10, -4 }, { 49416, 10, -4 } }, z { { -3844, 10, -4 }, { 8959, 10, -4 }, { 1535, 10, -4 }, { 1071, 10, -4 }, { 1863, 10, -4 }, { -11393, 10, -4 }, { 2, 10, -4 }, { 18929, 10, -4 }, { 886, 10, -4 }, { 1853, 10, -4 }, { 577, 10, -4 }, { 1074, 10, -4 }, { 1493, 10, -4 }, { 2487, 10, -4 }, { 66, 10, -4 }, { -115, 10, -4 }, { -14469, 10, -4 }, { -1074, 10, -4 }, { 829, 10, -4 }, { 2316, 10, -4 }, { -8989, 10, -4 }, { 10089, 10, -4 }, { 9186, 10, -4 }, { -13139, 10, -4 }, { 2363, 10, -4 }, { -15252, 10, -4 }, { -2879, 10, -4 }, { -14042, 10, -4 }, { 7451, 10, -4 }, { 21141, 10, -4 }, { -10162, 10, -4 }, { 119, 10, -3 }, { 22, 10, -4 }, { 1371, 10, -4 }, { 3101, 10, -4 }, { 9027, 10, -4 }, { -8494, 10, -4 }, { -25376, 10, -4 }, { -10562, 10, -4 }, { 2789, 10, -4 }, { -18101, 10, -4 }, { -544, 10, -4 }, { 19492, 10, -4 }, { -2192, 10, -3 }, { 7266, 10, -4 }, { -24098, 10, -4 }, { -23436, 10, -4 }, { 2649, 10, -3 }, { 18249, 10, -4 }, { 28018, 10, -4 }, { -15059, 10, -4 }, { 5048, 10, -4 }, { 2263, 10, -3 }, { 23474, 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 "042FDC9500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 782621, 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 { 55936, 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 { "10006869 2 18192417594300084183", "10190206 1 17972910178825608524", "10439779 11 17836353127413308384", "10815517 723 18341337725661795086", "10864689 126 17762623884669285164", "11513181 2 17915183421137086143", "12788726 201 18340783618640107980", "13122387 1 17399792705334941431", "13402501 40 18334289859974325335", "14117953 113 18409730642806487359", "14394314 77 18341618165578345993", "14784336 7 17841426240221242295", "14790565 3 17181097051311915500", "150020 26 17610634389626322931", "15274700 232 16609980436774390242", "15320467 1 18410008814779091663", "19611394 137 18043541701655508139", "20567600 299 17907577278435949278", "20764821 26 18408606946027898116", "20775530 9 18334290950938476256", "21133410 38 17985272881113939577", "21796203 349 17901143898505765776", "21860390 5 18270407208246709238", "338550 245 18261115192134750268", "350125 39 18409448103089103014", "392239 28 18412543219177684348", "45266715 3 17406521060036912797", "463206 1 18267026231328431585", "46939830 39 17385443254275340636", "550186 83 17532347933305189080", "653340 110 18341043013516750600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61463, 10, -2 }, { 1191, 10, -2 }, { 614, 10, -2 }, { 132, 10, -2 }, { 12, 10, -1 }, { 221, 10, -2 }, { 13, 10, -2 }, { -48, 10, -1 }, { 144, 10, -2 }, { -51, 10, -2 }, { 36, 10, -2 }, { -159, 10, -2 }, { 84, 10, -2 }, { -116, 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 { 1343437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3346, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 39, 48, 46, 68, 34, 76, 7, 22, 47, 72, 57, 62, 77, 64, 2, 52, 75, 71, 80, 23, 5, 50, 27, 82, 70, 35, 78, 49, 11, 17, 32, 41, 74, 60, 54, 20, 69, 25, 56, 24, 66, 63, 13, 9, 36, 10, 83, 31, 55, 67, 6, 42, 26, 8, 61, 65, 81, 79, 40, 33, 14, 84, 44, 12, 15, 43, 16, 18, 51, 58, 21, 3, 29, 19, 38, 59, 30, 4, 73, 37, 28, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.19", "10 0.14", "11 -0.3", "12 0.14", "13 -0.15", "14 -0.11", "15 0.62", "16 0.44", "17 0.44", "18 -0.14", "19 0.72", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 0.1", "3 -0.57", "30 0.14", "31 -0.15", "32 -0.15", "33 0.15", "34 0.15", "35 0.15", "4 0.33", "40 0.15", "41 0.37", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "51 0.15", "52 0.15", "53 0.4", "54 0.4", "6 -0.73", "7 -0.73", "8 -0.9", "9 -0.02" } }, { 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 2 acceptor", "1 3 acceptor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "3 4 5 10 cation", "5 4 5 10 11 12 rings", "6 18 22 23 24 27 28 rings", "6 21 25 26 29 31 32 rings", "6 4 9 10 13 14 20 rings" } } }, count { heavy-atom 32, 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 4 } } }