PC-Compounds ::= { { id { id cid 60008162 }, 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 }, element { br, o, o, o, o, o, o, n, n, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 24, 24, 24 }, aid2 { 22, 14, 24, 13, 23, 35, 23, 9, 9, 11, 13, 26, 17, 12, 13, 16, 15, 19, 14, 25, 17, 20, 23, 18, 27, 18, 28, 21, 29, 22, 30, 22, 31, 32, 33, 34 }, order { single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -71137, 10, -4 }, { 345, 10, -2 }, { -4322, 10, -4 }, { -33102, 10, -4 }, { -14689, 10, -4 }, { 58135, 10, -4 }, { 61092, 10, -4 }, { -10236, 10, -4 }, { 5373, 10, -3 }, { 12907, 10, -4 }, { -24395, 10, -4 }, { 17121, 10, -4 }, { -1172, 10, -4 }, { 30629, 10, -4 }, { -31949, 10, -4 }, { 22201, 10, -4 }, { 39923, 10, -4 }, { 35708, 10, -4 }, { -30772, 10, -4 }, { -45882, 10, -4 }, { -44704, 10, -4 }, { -52259, 10, -4 }, { -256, 10, -2 }, { 24273, 10, -4 }, { 9795, 10, -4 }, { -6458, 10, -4 }, { 19131, 10, -4 }, { 42837, 10, -4 }, { -25703, 10, -4 }, { -51919, 10, -4 }, { -49533, 10, -4 }, { 16947, 10, -4 }, { 19623, 10, -4 }, { 29121, 10, -4 }, { -28765, 10, -4 } }, y { { 6091, 10, -4 }, { -183, 10, -2 }, { 25969, 10, -4 }, { -30918, 10, -4 }, { -22227, 10, -4 }, { -3994, 10, -4 }, { 2382, 10, -4 }, { 3501, 10, -4 }, { 584, 10, -4 }, { 10579, 10, -4 }, { 3917, 10, -4 }, { -2289, 10, -4 }, { 14093, 10, -4 }, { -5656, 10, -4 }, { -764, 10, -3 }, { 20081, 10, -4 }, { 3845, 10, -4 }, { 16712, 10, -4 }, { 16122, 10, -4 }, { -6991, 10, -4 }, { 16771, 10, -4 }, { 5214, 10, -4 }, { -20549, 10, -4 }, { -27298, 10, -4 }, { -9281, 10, -4 }, { -5675, 10, -4 }, { 3015, 10, -3 }, { 24218, 10, -4 }, { 25507, 10, -4 }, { -15882, 10, -4 }, { 26352, 10, -4 }, { -29147, 10, -4 }, { -24048, 10, -4 }, { -36897, 10, -4 }, { -39566, 10, -4 } }, z { { -871, 10, -4 }, { -6241, 10, -4 }, { -3187, 10, -4 }, { -346, 10, -4 }, { 9756, 10, -4 }, { 1309, 10, -3 }, { -7706, 10, -4 }, { 108, 10, -4 }, { 2281, 10, -4 }, { -449, 10, -4 }, { -84, 10, -4 }, { -3799, 10, -4 }, { -1387, 10, -4 }, { -2917, 10, -4 }, { 1899, 10, -4 }, { 3783, 10, -4 }, { 1317, 10, -4 }, { 4668, 10, -4 }, { -2301, 10, -4 }, { 1668, 10, -4 }, { -2535, 10, -4 }, { -549, 10, -4 }, { 4253, 10, -4 }, { -10453, 10, -4 }, { -7605, 10, -4 }, { 2206, 10, -4 }, { 6489, 10, -4 }, { 7995, 10, -4 }, { -3985, 10, -4 }, { 3339, 10, -4 }, { -4288, 10, -4 }, { -2519, 10, -4 }, { -19824, 10, -4 }, { -12531, 10, -4 }, { 1277, 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 "0393A6E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 934248, 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 { 61038, 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 18200861960256215080", "10366900 7 17775281647169748488", "10616163 171 18339645645427104727", "10906281 52 18336847332842666200", "11045977 3 18271804665918614296", "11405975 8 18410572928600481512", "11524674 6 17775281668628936423", "12107183 9 17410227105258721297", "12236239 1 17095241414703692008", "12516196 113 17989485212527313089", "12788726 201 18269270171020150032", "12838862 33 18263343872645830805", "13402501 40 18410857641998162439", "13533116 47 18060138700478347345", "14341114 176 18411422851189206232", "14386348 63 18412547608676296428", "14617045 38 18411426093778212310", "14866123 147 17334788478484064225", "15042514 8 18189620626419840923", "15099037 51 18335139796049000997", "15183329 4 18411982447252736609", "15196674 1 18337953522848909120", "15375358 24 18412827983993829198", "17492 89 17974571604601852459", "1813 80 17312827065054008573", "19141452 34 18410293649000463501", "20645477 70 17917715656107059062", "21065198 57 18339922713899387841", "21267235 1 18408328800088834553", "21279426 13 18194683653563058197", "21285901 2 18261958431775124053", "21421861 104 17823689773008266538", "21781051 124 17823442508036944387", "21859007 373 17823678808046995805", "2215653 11 18342458119251635965", "22224240 67 17988630918431741226", "23402539 116 18408598179946821445", "23559900 14 18341608273730463169", "26918003 58 18272650159952666104", "3004659 81 18260268555634077004", "335352 9 18408322207619919157", "3545911 37 18412545409748265693", "3680242 22 18189614951961123202", "4073 2 18114746065863036288", "4093350 32 17131276753506396399", "4214541 1 18410011057074091793", "4325135 7 17967536774947189388", "495365 180 17846204596684089624", "5104073 3 18339923839017127489", "559249 180 18187639185326432257", "59755656 215 18411139112769407822", "9709674 26 18412267254823498999" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45467, 10, -2 }, { 1459, 10, -2 }, { 273, 10, -2 }, { 81, 10, -2 }, { 223, 10, -2 }, { 148, 10, -2 }, { 4, 10, -2 }, { -94, 10, -2 }, { 36, 10, -2 }, { 43, 10, -2 }, { -15, 10, -2 }, { -5, 10, -1 }, { 2, 10, -1 }, { 99, 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 { 967054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2596, 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, 19, 6, 13, 12, 15, 2, 16, 17, 5, 20, 4, 18, 11, 9, 14, 3, 7, 10, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.11", "10 0.09", "11 0.12", "12 -0.15", "13 0.54", "14 0.08", "15 0.09", "16 -0.15", "17 0.13", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.11", "23 0.63", "24 0.28", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.5", "4 -0.65", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.55", "9 0.91" } }, { 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 { "12", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "3 4 5 23 anion", "6 10 12 14 16 17 18 rings", "6 11 15 19 20 21 22 rings" } } }, count { heavy-atom 24, 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 5 } } }