PC-Compounds ::= { { id { id cid 69897315 }, 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 }, element { 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 8, 12, 35, 15, 27, 6, 10, 11, 7, 9, 16, 15, 29, 30, 12, 17, 13, 14, 18, 19, 13, 31, 14, 32, 33, 34, 22, 20, 36, 21, 37, 23, 38, 24, 39, 21, 40, 41, 26, 42, 25, 43, 25, 44, 45, 28, 46, 28, 47, 48 }, order { double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 17454, 10, -4 }, { 9729, 10, -4 }, { -52675, 10, -4 }, { -3195, 10, -3 }, { 41212, 10, -4 }, { -46727, 10, -4 }, { 3329, 10, -3 }, { -4308, 10, -4 }, { 3613, 10, -3 }, { -23686, 10, -4 }, { -26392, 10, -4 }, { 19567, 10, -4 }, { -9865, 10, -4 }, { -12571, 10, -4 }, { -53508, 10, -4 }, { 54291, 10, -4 }, { 38446, 10, -4 }, { 37645, 10, -4 }, { 29715, 10, -4 }, { 59448, 10, -4 }, { 51526, 10, -4 }, { -60097, 10, -4 }, { 32747, 10, -4 }, { 24816, 10, -4 }, { 26332, 10, -4 }, { -66228, 10, -4 }, { -58752, 10, -4 }, { -65589, 10, -4 }, { -48929, 10, -4 }, { -51324, 10, -4 }, { -27881, 10, -4 }, { -32713, 10, -4 }, { -4135, 10, -4 }, { -8369, 10, -4 }, { 1289, 10, -3 }, { 60619, 10, -4 }, { 32438, 10, -4 }, { 42621, 10, -4 }, { 28441, 10, -4 }, { 69632, 10, -4 }, { 55547, 10, -4 }, { -60531, 10, -4 }, { 33925, 10, -4 }, { 19817, 10, -4 }, { 22516, 10, -4 }, { -71489, 10, -4 }, { -5796, 10, -3 }, { -70291, 10, -4 } }, y { { 2294, 10, -4 }, { 15528, 10, -4 }, { -8091, 10, -4 }, { 15362, 10, -4 }, { -38, 10, -4 }, { 15303, 10, -4 }, { 1087, 10, -3 }, { 15472, 10, -4 }, { -13563, 10, -4 }, { 8392, 10, -4 }, { 22386, 10, -4 }, { 92, 10, -2 }, { 8447, 10, -4 }, { 22441, 10, -4 }, { 256, 10, -3 }, { 1989, 10, -4 }, { 23803, 10, -4 }, { -20941, 10, -4 }, { -19225, 10, -4 }, { 14924, 10, -4 }, { 25831, 10, -4 }, { 241, 10, -3 }, { -33982, 10, -4 }, { -32264, 10, -4 }, { -39643, 10, -4 }, { -9432, 10, -4 }, { -19427, 10, -4 }, { -20604, 10, -4 }, { 16718, 10, -4 }, { 2398, 10, -3 }, { 2914, 10, -4 }, { 27841, 10, -4 }, { 2828, 10, -4 }, { 2795, 10, -3 }, { 20815, 10, -4 }, { -6391, 10, -4 }, { 32419, 10, -4 }, { -16681, 10, -4 }, { -13608, 10, -4 }, { 16503, 10, -4 }, { 35901, 10, -4 }, { 11168, 10, -4 }, { -39727, 10, -4 }, { -36671, 10, -4 }, { -49796, 10, -4 }, { -9956, 10, -4 }, { -27851, 10, -4 }, { -2994, 10, -3 } }, z { { 16061, 10, -4 }, { -171, 10, -3 }, { 9631, 10, -4 }, { 3954, 10, -4 }, { -2246, 10, -4 }, { 5961, 10, -4 }, { 1335, 10, -4 }, { 199, 10, -4 }, { -1498, 10, -4 }, { 12768, 10, -4 }, { -6739, 10, -4 }, { 5985, 10, -4 }, { 10892, 10, -4 }, { -8616, 10, -4 }, { 1347, 10, -4 }, { -6648, 10, -4 }, { 512, 10, -4 }, { 10242, 10, -4 }, { -12513, 10, -4 }, { -7472, 10, -4 }, { -3891, 10, -4 }, { -10841, 10, -4 }, { 10967, 10, -4 }, { -1179, 10, -3 }, { -5, 10, -3 }, { -14779, 10, -4 }, { 5467, 10, -4 }, { -6527, 10, -4 }, { 16633, 10, -4 }, { 1043, 10, -4 }, { 21166, 10, -4 }, { -13696, 10, -4 }, { 18129, 10, -4 }, { -16992, 10, -4 }, { -9816, 10, -4 }, { -9483, 10, -4 }, { 3318, 10, -4 }, { 18923, 10, -4 }, { -21738, 10, -4 }, { -10898, 10, -4 }, { -452, 10, -3 }, { -17225, 10, -4 }, { 20108, 10, -4 }, { -20366, 10, -4 }, { 514, 10, -4 }, { -24264, 10, -4 }, { 1226, 10, -3 }, { -9394, 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 "042A8C6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 949629, 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 { 35523, 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 { "10595046 47 18412265025683088657", "10763959 59 7925913703280789448", "11136131 41 18334286553362055274", "11315621 136 18200038335325384550", "11421498 54 17346046559157704112", "11443803 9 18188767392570300984", "11475781 23 16733529543192463277", "11963148 33 18335975458481796194", "12107183 9 17549553911279163313", "12596602 18 16917072161108504497", "12730499 353 18408613560894978912", "13150687 139 18263943175877893916", "1361 2 18337111297153691852", "13692114 37 18200023071407279026", "14840074 17 18060137674187223855", "14849402 71 10303805501860166386", "15183329 4 18335135397939030603", "15250474 111 18343014463566721011", "15537594 2 17846492651587471821", "15799311 1 18270978877099142193", "17134984 74 18339074994861163107", "17492 89 18196653995395122918", "17857418 61 18341609283548378699", "18365409 1 18050293871195559550", "20465049 17 18200887201609929318", "20567600 247 18343578564718713383", "20645477 70 18338240350003905400", "20715895 44 11314300651044970357", "21197605 99 18339646745244986250", "21344244 246 18270692961770235486", "23516275 137 17487088654651608999", "23559900 14 18264486364106829545", "23569914 152 17179365952100161711", "23572383 38 18040721393851696483", "25222932 49 18201999945208979012", "2838139 119 11386362669410890095", "3103668 31 17759536855883893658", "314194 84 18413111688660109337", "404807 78 18044102477679743834", "4073 2 18335710455168233481", "437795 51 17346031294585523360", "444735 86 18408877430526585907", "50009960 94 17824523215422725370", "59755656 215 18261393381661718132", "6431902 208 18339364166983601679", "7399639 24 18337098038911675324" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5604, 10, -1 }, { 1733, 10, -2 }, { 407, 10, -2 }, { 127, 10, -2 }, { 2106, 10, -2 }, { 345, 10, -2 }, { 3, 10, -2 }, { 339, 10, -2 }, { -384, 10, -2 }, { -416, 10, -2 }, { -26, 10, -2 }, { 45, 10, -2 }, { 35, 10, -2 }, { -89, 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 { 1237781, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2978, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 38, 42, 16, 43, 58, 48, 40, 50, 51, 54, 46, 22, 59, 20, 34, 55, 61, 47, 19, 33, 31, 52, 35, 32, 7, 21, 30, 49, 45, 44, 5, 36, 57, 28, 41, 62, 6, 29, 15, 56, 25, 39, 26, 23, 9, 14, 10, 60, 12, 24, 11, 27, 53, 37, 18, 13, 3, 17, 2, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.54", "13 -0.15", "14 -0.15", "15 0.17", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.14", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "6 0.29", "7 0.09", "8 0.12" } }, { 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 3 15 22 26 27 28 rings", "6 4 8 10 11 13 14 rings", "6 5 7 16 17 20 21 rings", "6 9 18 19 23 24 25 rings" } } }, count { heavy-atom 28, 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 } } }