PC-Compounds ::= { { id { id cid 24818838 }, 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 }, element { s, s, s, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 18, 18, 18, 19, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 6, 7, 17, 25, 16, 17, 28, 32, 24, 27, 23, 29, 20, 27, 11, 15, 16, 17, 16, 20, 15, 40, 15, 19, 20, 19, 21, 22, 33, 23, 34, 26, 35, 24, 26, 36, 37, 38, 39, 28, 30, 41, 42, 43, 31, 44, 32, 45, 46 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 15, lbottom 20, right 19, rtop 18, rbottom 33, parity same, 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 }, conformers { { x { { -61248, 10, -4 }, { -61929, 10, -4 }, { 7843, 10, -3 }, { 39178, 10, -4 }, { 27756, 10, -4 }, { -73322, 10, -4 }, { -61612, 10, -4 }, { -30525, 10, -4 }, { 51454, 10, -4 }, { -36264, 10, -4 }, { -40328, 10, -4 }, { -45022, 10, -4 }, { -12994, 10, -4 }, { -20599, 10, -4 }, { -22896, 10, -4 }, { -46253, 10, -4 }, { -53279, 10, -4 }, { 4234, 10, -4 }, { -8146, 10, -4 }, { -32332, 10, -4 }, { 10242, 10, -4 }, { 9967, 10, -4 }, { 21985, 10, -4 }, { 27717, 10, -4 }, { -50232, 10, -4 }, { 21708, 10, -4 }, { 50884, 10, -4 }, { 62915, 10, -4 }, { 23632, 10, -4 }, { 6363, 10, -3 }, { 77094, 10, -4 }, { 86157, 10, -4 }, { -6391, 10, -4 }, { 5841, 10, -4 }, { 5401, 10, -4 }, { -5497, 10, -3 }, { -40835, 10, -4 }, { -48587, 10, -4 }, { 26115, 10, -4 }, { -16813, 10, -4 }, { 29105, 10, -4 }, { 1291, 10, -3 }, { 25957, 10, -4 }, { 54992, 10, -4 }, { 79987, 10, -4 }, { 96944, 10, -4 } }, y { { -2748, 10, -3 }, { 31, 10, -2 }, { 639, 10, -4 }, { -5536, 10, -4 }, { 1125, 10, -4 }, { -25588, 10, -4 }, { -31799, 10, -4 }, { 41547, 10, -4 }, { 1427, 10, -3 }, { 1387, 10, -4 }, { -11775, 10, -4 }, { 23776, 10, -4 }, { -3439, 10, -4 }, { 19845, 10, -4 }, { 4978, 10, -4 }, { 10911, 10, -4 }, { -12091, 10, -4 }, { 16846, 10, -4 }, { 24785, 10, -4 }, { 29403, 10, -4 }, { 12676, 10, -4 }, { 13499, 10, -4 }, { 5158, 10, -4 }, { 1808, 10, -4 }, { -38069, 10, -4 }, { 5979, 10, -4 }, { 2079, 10, -4 }, { -6604, 10, -4 }, { -11477, 10, -4 }, { -20344, 10, -4 }, { -24987, 10, -4 }, { -1462, 10, -3 }, { 35517, 10, -4 }, { 15258, 10, -4 }, { 1668, 10, -3 }, { -47872, 10, -4 }, { -39016, 10, -4 }, { -33858, 10, -4 }, { 3398, 10, -4 }, { -12962, 10, -4 }, { -1327, 10, -3 }, { -11391, 10, -4 }, { -19529, 10, -4 }, { -26867, 10, -4 }, { -35401, 10, -4 }, { -15275, 10, -4 } }, z { { 784, 10, -4 }, { 19, 10, -3 }, { 2953, 10, -4 }, { 2616, 10, -4 }, { -21818, 10, -4 }, { 8589, 10, -4 }, { -13054, 10, -4 }, { 128, 10, -4 }, { 1959, 10, -4 }, { 762, 10, -4 }, { 928, 10, -4 }, { 153, 10, -4 }, { 134, 10, -3 }, { 743, 10, -4 }, { 975, 10, -4 }, { 369, 10, -4 }, { 672, 10, -4 }, { 133, 10, -3 }, { 918, 10, -4 }, { 315, 10, -4 }, { -10546, 10, -4 }, { 13598, 10, -4 }, { -10158, 10, -4 }, { 211, 10, -3 }, { 9789, 10, -4 }, { 13987, 10, -4 }, { 2547, 10, -4 }, { 3116, 10, -4 }, { -27074, 10, -4 }, { 3794, 10, -4 }, { 4189, 10, -4 }, { 3795, 10, -4 }, { 769, 10, -4 }, { -20155, 10, -4 }, { 22939, 10, -4 }, { 1067, 10, -3 }, { 4321, 10, -4 }, { 19724, 10, -4 }, { 23579, 10, -4 }, { 1438, 10, -4 }, { -36367, 10, -4 }, { -29279, 10, -4 }, { -20034, 10, -4 }, { 4004, 10, -4 }, { 4733, 10, -4 }, { 3961, 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 "017AB49600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 963104, 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 { 66084, 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 { "10 15 17775278353684180092", "10169797 241 18126583433242437142", "10319926 262 18270384006833187768", "10411042 1 18337953515203454025", "11135609 99 18409449224155299398", "11524674 6 16845565409637791158", "117089 54 18117002298189362787", "11963148 33 17836363026954541383", "12013929 94 18411984672642024658", "12166972 35 17821729463613006828", "12236239 1 17822015272217337668", "12643181 29 18410009915166484149", "12717326 120 18341065077086205622", "13165053 68 18190748729602422636", "1361 4 18337388228624845794", "13782708 43 18201717375068517250", "13911987 19 14273740625081354640", "14068700 675 18334013912515373869", "14178184 131 18130220570706067303", "14251757 52 10159703486760211030", "14931854 50 17749096825447705571", "15183329 4 17095522864691152338", "15510800 12 18202290186530854647", "16994733 274 10879696686314567878", "18608769 82 18341892995823521875", "19611394 137 18272931622376998928", "20505436 4 17461156548709849577", "21130935 74 18339920404182669266", "21223535 225 15068893127762996799", "21623969 137 17346317064492443956", "21781051 124 17775013375882595486", "22224240 67 16200141089581314878", "23522609 53 18123784003782970505", "23559900 14 18411691101930340985", "23569943 247 17535180048300398650", "23576562 1 13696457506857924906", "25025965 108 18129926958394663711", "3178227 256 17060617811605512584", "3383291 50 18187083991879032018", "397830 11 18272638066163602568", "437795 163 18407479968665129946", "439807 62 18335423512750941227", "465052 167 18202282516093471848", "5028188 123 18262526888984271262", "54039377 194 18114188557912753811", "5718773 13 18411134770478752819", "57527293 21 17558828623341587789", "5758199 1 13254792439402781588", "59682541 35 17917704713458933354", "636775 8 18272660005215207350", "6376802 90 17982173314226813036", "6691757 9 18270964519499096041" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61495, 10, -2 }, { 23, 10, 0 }, { 387, 10, -2 }, { 128, 10, -2 }, { 2259, 10, -2 }, { 84, 10, -2 }, { 84, 10, -2 }, { 2062, 10, -2 }, { -354, 10, -2 }, { -773, 10, -2 }, { -44, 10, -2 }, { 8, 10, -1 }, { 39, 10, -2 }, { 11, 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 { 1306768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3446, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 32, 59, 51, 100, 93, 87, 63, 99, 75, 72, 90, 15, 81, 23, 53, 71, 56, 74, 85, 80, 57, 34, 89, 88, 67, 14, 78, 49, 3, 97, 42, 101, 38, 18, 96, 77, 30, 64, 66, 26, 5, 61, 48, 91, 83, 7, 79, 25, 31, 58, 50, 45, 68, 17, 41, 94, 36, 46, 55, 76, 95, 84, 69, 33, 86, 27, 29, 65, 24, 35, 21, 43, 60, 47, 73, 9, 39, 62, 52, 10, 98, 44, 8, 40, 82, 54, 6, 37, 12, 28, 22, 4, 70, 11, 13, 20, 16, 19, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.17", "10 -0.06", "11 -0.49", "12 -0.66", "13 -0.85", "14 0.03", "15 0.49", "16 0.64", "17 0.61", "18 0.03", "19 -0.18", "2 -0.28", "20 0.77", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.11", "26 -0.15", "27 0.81", "28 -0.05", "29 0.28", "3 -0.08", "30 -0.15", "31 -0.15", "32 -0.11", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.23", "40 0.4", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 62, 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 { "13", "1 11 acceptor", "1 12 donor", "1 13 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 13 15 cation", "5 2 10 11 16 17 rings", "5 3 28 30 31 32 rings", "6 10 12 14 15 16 20 rings", "6 18 21 22 23 24 26 rings" } } }, count { heavy-atom 32, 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 1 } } }