PC-Compounds ::= { { id { id cid 44233102 }, 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 }, element { f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 19, 19, 21, 22, 23, 23, 24, 25, 25, 26, 28, 29, 29, 29 }, aid2 { 27, 27, 27, 18, 28, 12, 14, 15, 28, 36, 20, 21, 24, 25, 20, 39, 40, 12, 13, 16, 21, 15, 30, 18, 20, 19, 22, 31, 18, 23, 24, 22, 32, 33, 34, 26, 35, 37, 26, 27, 38, 29, 41, 42, 43 }, order { single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 56239, 10, -4 }, { 52077, 10, -4 }, { 43295, 10, -4 }, { 2355, 10, -4 }, { 816, 10, -3 }, { -14755, 10, -4 }, { -10245, 10, -4 }, { -34736, 10, -4 }, { 24139, 10, -4 }, { -19616, 10, -4 }, { -29287, 10, -4 }, { -27038, 10, -4 }, { -18685, 10, -4 }, { -12638, 10, -4 }, { -2085, 10, -3 }, { -42056, 10, -4 }, { 12769, 10, -4 }, { 68, 10, -3 }, { -33619, 10, -4 }, { -22451, 10, -4 }, { -36852, 10, -4 }, { -44221, 10, -4 }, { 23631, 10, -4 }, { 13512, 10, -4 }, { 34507, 10, -4 }, { 34747, 10, -4 }, { 46274, 10, -4 }, { 3146, 10, -4 }, { 11518, 10, -4 }, { -8991, 10, -4 }, { -50533, 10, -4 }, { -3545, 10, -3 }, { -46746, 10, -4 }, { -5415, 10, -3 }, { 23583, 10, -4 }, { -12637, 10, -4 }, { 5603, 10, -4 }, { 43219, 10, -4 }, { -10132, 10, -4 }, { -27134, 10, -4 }, { 10849, 10, -4 }, { 7963, 10, -4 }, { 21973, 10, -4 } }, y { { 2283, 10, -4 }, { 4278, 10, -4 }, { 18224, 10, -4 }, { -40639, 10, -4 }, { 254, 10, -2 }, { -11167, 10, -4 }, { 39132, 10, -4 }, { -28156, 10, -4 }, { -2033, 10, -4 }, { -46426, 10, -4 }, { 7518, 10, -4 }, { -6633, 10, -4 }, { 16503, 10, -4 }, { -24347, 10, -4 }, { 30145, 10, -4 }, { 12174, 10, -4 }, { -20319, 10, -4 }, { -29035, 10, -4 }, { 34802, 10, -4 }, { -32691, 10, -4 }, { -14977, 10, -4 }, { 25816, 10, -4 }, { -22059, 10, -4 }, { -10255, 10, -4 }, { -4023, 10, -4 }, { -13795, 10, -4 }, { 5015, 10, -4 }, { 36361, 10, -4 }, { 48902, 10, -4 }, { 12508, 10, -4 }, { 5492, 10, -4 }, { 45404, 10, -4 }, { -11624, 10, -4 }, { 29439, 10, -4 }, { -29765, 10, -4 }, { 48902, 10, -4 }, { -8462, 10, -4 }, { -1514, 10, -3 }, { -49189, 10, -4 }, { -522, 10, -2 }, { 54077, 10, -4 }, { 55499, 10, -4 }, { 46325, 10, -4 } }, z { { 756, 10, -3 }, { -13689, 10, -4 }, { 409, 10, -4 }, { 7888, 10, -4 }, { -4738, 10, -4 }, { 2218, 10, -4 }, { 604, 10, -4 }, { -7723, 10, -4 }, { -8183, 10, -4 }, { -6268, 10, -4 }, { 1036, 10, -4 }, { -974, 10, -4 }, { -159, 10, -4 }, { 351, 10, -4 }, { 1786, 10, -4 }, { 4176, 10, -4 }, { 2808, 10, -4 }, { 3856, 10, -4 }, { 4926, 10, -4 }, { -4532, 10, -4 }, { -5857, 10, -4 }, { 6125, 10, -4 }, { 11313, 10, -4 }, { -6685, 10, -4 }, { 262, 10, -4 }, { 10081, 10, -4 }, { -1351, 10, -4 }, { -2455, 10, -4 }, { -2785, 10, -4 }, { -2756, 10, -4 }, { 543, 10, -3 }, { 6484, 10, -4 }, { -8734, 10, -4 }, { 8625, 10, -4 }, { 18972, 10, -4 }, { 2177, 10, -4 }, { -13895, 10, -4 }, { 16715, 10, -4 }, { -8484, 10, -4 }, { -9836, 10, -4 }, { 6827, 10, -4 }, { -10749, 10, -4 }, { -4692, 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 "02A2F18E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 957482, 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 { 50747, 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 { "10411042 1 17907296907351308127", "10670039 82 18408609150010824438", "10864689 126 18268150843004295236", "10871710 139 18411138043586522319", "10937287 8 18196372520460753107", "1100329 8 18266462182095367519", "11014199 57 18123754424167992483", "11135609 187 18193262015431400509", "11513181 2 18057604269957238519", "12038231 1 18410291432196452288", "12107183 9 18120643635924162282", "12788726 201 18192731143944641175", "12978246 48 17976535018620163656", "13122387 1 18049442547915323329", "13140716 1 18118687617227318923", "13583140 156 16737763599304676915", "13773456 30 17251436709907675932", "138480 1 16754096736696434647", "14114211 80 18128272090151244689", "14117953 113 17906165157566496796", "14739800 52 18195787782654880018", "14765038 42 18199770092594579176", "14784336 7 17901360588623499690", "14790565 3 18196659488685460921", "15297060 5 18200883881204505376", "15320467 1 18410855490467882648", "15927050 60 18051985998205897493", "17818456 19 18263915563047889714", "19930381 70 17833551198224378553", "20642791 35 18194964269419624255", "20764821 26 18192434284221126016", "21033648 29 16686498809160957203", "21133410 127 17322407999674832948", "22113638 7 18409168783822588901", "23559900 14 17980751954865887971", "3178227 256 18338531768268094577", "373842 8 17762326312704522136", "437795 70 18198087844926406108", "463206 1 18338241577848100617", "5048184 11 18339645512293317291", "6287921 2 17402620645157850753", "6371009 1 17761753097224621625", "6700243 42 17770250411237891678", "7808743 9 18412261709967881602" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53834, 10, -2 }, { 893, 10, -2 }, { 679, 10, -2 }, { 89, 10, -2 }, { 663, 10, -2 }, { 79, 10, -2 }, { 1, 10, -2 }, { 44, 10, -1 }, { 71, 10, -2 }, { -337, 10, -2 }, { -62, 10, -2 }, { 42, 10, -2 }, { -21, 10, -2 }, { -17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1182207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2916, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 38, 131, 120, 202, 134, 172, 139, 75, 8, 121, 9, 90, 71, 141, 187, 68, 186, 109, 88, 154, 145, 54, 200, 65, 167, 123, 205, 10, 122, 207, 97, 43, 169, 137, 77, 111, 103, 179, 37, 170, 3, 142, 89, 92, 189, 127, 198, 183, 166, 159, 208, 151, 194, 79, 155, 171, 107, 114, 128, 32, 7, 69, 133, 19, 173, 2, 125, 177, 206, 150, 148, 99, 33, 188, 140, 16, 119, 126, 63, 201, 161, 160, 178, 24, 132, 117, 174, 136, 153, 85, 104, 175, 138, 100, 168, 158, 48, 66, 144, 203, 165, 130, 163, 135, 204, 102, 52, 12, 101, 118, 185, 129, 152, 58, 60, 74, 13, 124, 61, 182, 50, 39, 143, 110, 51, 184, 56, 147, 59, 94, 176, 164, 25, 116, 156, 108, 62, 47, 191, 199, 162, 86, 72, 34, 112, 36, 93, 180, 192, 53, 115, 44, 197, 41, 4, 49, 11, 67, 210, 195, 70, 83, 105, 113, 45, 73, 35, 157, 106, 96, 46, 30, 5, 181, 190, 81, 6, 149, 57, 84, 193, 64, 196, 40, 23, 82, 55, 42, 98, 95, 146, 76, 80, 28, 209, 29, 31, 22, 91, 27, 21, 20, 17, 15, 78, 18, 26, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.34", "10 -0.9", "12 0.31", "13 -0.15", "14 0.4", "15 0.12", "16 -0.15", "17 0.09", "18 0.4", "19 -0.15", "2 -0.34", "20 0.41", "21 0.16", "22 -0.15", "23 -0.15", "24 0.16", "25 0.17", "26 -0.15", "27 1.16", "28 0.57", "29 0.06", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.4", "4 -0.57", "40 0.4", "5 -0.57", "6 -0.62", "7 -0.55", "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 { 6, 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 { "10", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 acceptor", "3 8 10 20 cation", "6 11 13 15 16 19 22 rings", "6 6 8 12 14 20 21 rings", "6 9 17 23 24 25 26 rings" } } }, count { heavy-atom 29, 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 8 } } }