PC-Compounds ::= { { id { id cid 17587941 }, 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 { s, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 14, 14, 14, 15, 15, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 21, 18, 27, 19, 28, 24, 29, 13, 25, 30, 9, 13, 35, 12, 16, 10, 31, 32, 15, 17, 12, 13, 33, 34, 21, 16, 22, 23, 18, 36, 20, 37, 19, 20, 38, 39, 24, 40, 26, 41, 25, 26, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, 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 { { 16342, 10, -4 }, { -22271, 10, -4 }, { -10347, 10, -4 }, { 53777, 10, -4 }, { -35879, 10, -4 }, { 42866, 10, -4 }, { -33393, 10, -4 }, { -332, 10, -3 }, { -41372, 10, -4 }, { -33137, 10, -4 }, { -22639, 10, -4 }, { -8276, 10, -4 }, { -31302, 10, -4 }, { 18168, 10, -4 }, { -31471, 10, -4 }, { 9548, 10, -4 }, { -27154, 10, -4 }, { -23823, 10, -4 }, { -17839, 10, -4 }, { -19503, 10, -4 }, { 874, 10, -4 }, { 31975, 10, -4 }, { 12694, 10, -4 }, { 40309, 10, -4 }, { 34835, 10, -4 }, { 21027, 10, -4 }, { -11153, 10, -4 }, { -4579, 10, -4 }, { 58565, 10, -4 }, { 36475, 10, -4 }, { -49494, 10, -4 }, { -46058, 10, -4 }, { -26372, 10, -4 }, { -24098, 10, -4 }, { -28968, 10, -4 }, { -36131, 10, -4 }, { -28365, 10, -4 }, { -15148, 10, -4 }, { -697, 10, -4 }, { 36113, 10, -4 }, { 1969, 10, -4 }, { 16084, 10, -4 }, { -1748, 10, -4 }, { -11633, 10, -4 }, { -11541, 10, -4 }, { 1057, 10, -4 }, { 2591, 10, -4 }, { -12259, 10, -4 }, { 55051, 10, -4 }, { 5631, 10, -3 }, { 69479, 10, -4 }, { 44349, 10, -4 }, { 29888, 10, -4 }, { 31302, 10, -4 } }, y { { 37918, 10, -4 }, { -2552, 10, -3 }, { -39998, 10, -4 }, { 3462, 10, -4 }, { 23355, 10, -4 }, { -22079, 10, -4 }, { 17794, 10, -4 }, { 22743, 10, -4 }, { 5748, 10, -4 }, { -6394, 10, -4 }, { 37856, 10, -4 }, { 35539, 10, -4 }, { 25658, 10, -4 }, { 11258, 10, -4 }, { -10412, 10, -4 }, { 22811, 10, -4 }, { -13659, 10, -4 }, { -21696, 10, -4 }, { -2896, 10, -3 }, { -24941, 10, -4 }, { 45115, 10, -4 }, { 12902, 10, -4 }, { -1559, 10, -4 }, { 173, 10, -3 }, { -11088, 10, -4 }, { -12732, 10, -4 }, { -20069, 10, -4 }, { -46857, 10, -4 }, { 16887, 10, -4 }, { -34813, 10, -4 }, { 6868, 10, -4 }, { 4739, 10, -4 }, { 46077, 10, -4 }, { 40932, 10, -4 }, { 20363, 10, -4 }, { -482, 10, -3 }, { -10607, 10, -4 }, { -30083, 10, -4 }, { 55653, 10, -4 }, { 22856, 10, -4 }, { -3061, 10, -4 }, { -22369, 10, -4 }, { -23372, 10, -4 }, { -9132, 10, -4 }, { -23693, 10, -4 }, { -55335, 10, -4 }, { -40548, 10, -4 }, { -50996, 10, -4 }, { 221, 10, -2 }, { 2236, 10, -3 }, { 16364, 10, -4 }, { -42403, 10, -4 }, { -36452, 10, -4 }, { -36269, 10, -4 } }, z { { 5351, 10, -4 }, { 21619, 10, -4 }, { 1102, 10, -4 }, { -242, 10, -3 }, { 11447, 10, -4 }, { -1306, 10, -4 }, { -10962, 10, -4 }, { -1815, 10, -4 }, { -10762, 10, -4 }, { -7576, 10, -4 }, { -2749, 10, -4 }, { -241, 10, -4 }, { 282, 10, -4 }, { 308, 10, -4 }, { 5678, 10, -4 }, { 87, 10, -3 }, { -1787, 10, -3 }, { 8638, 10, -4 }, { -1657, 10, -4 }, { -1491, 10, -3 }, { 3605, 10, -4 }, { -798, 10, -4 }, { 87, 10, -3 }, { -1342, 10, -4 }, { -782, 10, -4 }, { 323, 10, -4 }, { 28697, 10, -4 }, { -9993, 10, -4 }, { -2932, 10, -4 }, { -675, 10, -4 }, { -3481, 10, -4 }, { -20617, 10, -4 }, { 348, 10, -3 }, { -13172, 10, -4 }, { -19737, 10, -4 }, { 13752, 10, -4 }, { -28231, 10, -4 }, { -23407, 10, -4 }, { 5419, 10, -4 }, { -1612, 10, -4 }, { 1773, 10, -4 }, { 83, 10, -3 }, { 2418, 10, -3 }, { 28808, 10, -4 }, { 39006, 10, -4 }, { -5961, 10, -4 }, { -15357, 10, -4 }, { -16613, 10, -4 }, { -11903, 10, -4 }, { 6285, 10, -4 }, { -368, 10, -3 }, { -1212, 10, -4 }, { -9273, 10, -4 }, { 887, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "010C5EE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1062892, 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 { 50759, 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 { "10675989 125 17831848058507144701", "11014199 57 17836929267042945254", "11135609 12 17898012575452917545", "11513181 2 18200873976873446918", "11578080 2 17560500885594874664", "12553582 1 18339633559462694412", "12788726 201 18336817603057944696", "13122387 1 17979350855061403661", "13140716 1 18268716000127216797", "14251757 5 18408604777280559836", "14279260 333 18187925046240712522", "14765038 42 18129116553388319112", "14931854 50 18335406959746354189", "15320467 1 18339919423806401959", "15322534 239 18047755892714964214", "16112460 7 18056488252975787456", "17977149 70 14740699511199699191", "19319366 153 17894630331371368034", "19591789 44 18124029027350224908", "19930381 70 16969133229599383783", "20764821 26 18268146461693976878", "20775438 99 16976691174092836879", "3298306 158 17615972110383579141", "338550 245 17545045901168616438", "469060 322 16609696315495360595", "5309563 4 17977387462233475587", "57527585 103 17100581945033627291" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58193, 10, -2 }, { 877, 10, -2 }, { 68, 10, -1 }, { 143, 10, -2 }, { 956, 10, -2 }, { 92, 10, -2 }, { 84, 10, -2 }, { -64, 10, -2 }, { -151, 10, -2 }, { -166, 10, -2 }, { 11, 10, -2 }, { -165, 10, -2 }, { -114, 10, -2 }, { 43, 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 { 1229555, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3307, 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, 122, 6, 141, 22, 63, 80, 34, 119, 19, 138, 113, 78, 96, 86, 2, 115, 85, 105, 76, 24, 26, 123, 4, 66, 64, 118, 104, 70, 11, 17, 57, 31, 109, 58, 99, 15, 25, 136, 59, 133, 40, 50, 21, 75, 79, 125, 121, 36, 38, 127, 60, 135, 98, 52, 65, 102, 3, 67, 56, 71, 5, 100, 55, 10, 62, 107, 114, 94, 35, 68, 137, 74, 82, 41, 87, 18, 39, 117, 83, 29, 53, 33, 43, 140, 91, 8, 14, 116, 132, 27, 134, 111, 23, 112, 32, 51, 108, 93, 84, 16, 120, 129, 9, 42, 12, 143, 106, 44, 128, 103, 89, 69, 13, 7, 45, 124, 97, 142, 20, 47, 131, 130, 126, 110, 77, 48, 95, 30, 54, 49, 37, 92, 61, 101, 72, 28, 46, 90, 73, 81, 139, 88, 144 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.14", "11 0.24", "12 0.05", "13 0.57", "14 0.05", "15 -0.15", "16 0.33", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.11", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.36", "7 -0.73", "8 -0.57", "9 0.44" } }, { 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 { 1, 10, 1 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 1 8 12 16 21 rings", "6 10 15 17 18 19 20 rings", "6 14 22 23 24 25 26 rings" } } }, count { heavy-atom 30, 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 2 } } }