PC-Compounds ::= { { id { id cid 70506498 }, 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 }, element { o, o, 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, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 8, 28, 8, 4, 5, 7, 15, 6, 8, 16, 9, 10, 17, 18, 19, 14, 20, 11, 21, 12, 22, 13, 23, 13, 24, 25, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 15, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 8, bottom 6, below 16, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -34227, 10, -4 }, { -337, 10, -2 }, { -4271, 10, -4 }, { -13148, 10, -4 }, { 10706, 10, -4 }, { -10416, 10, -4 }, { -8865, 10, -4 }, { -27943, 10, -4 }, { 19658, 10, -4 }, { 15442, 10, -4 }, { 33346, 10, -4 }, { 29129, 10, -4 }, { 38082, 10, -4 }, { -13793, 10, -4 }, { -595, 10, -3 }, { -11481, 10, -4 }, { -1154, 10, -3 }, { -335, 10, -4 }, { -17527, 10, -4 }, { -814, 10, -3 }, { 1611, 10, -3 }, { 8825, 10, -4 }, { 40318, 10, -4 }, { 32827, 10, -4 }, { 48741, 10, -4 }, { -16946, 10, -4 }, { -14769, 10, -4 }, { -43726, 10, -4 } }, y { { -7689, 10, -4 }, { 198, 10, -4 }, { 4172, 10, -4 }, { -8495, 10, -4 }, { 1469, 10, -4 }, { -1987, 10, -3 }, { 15465, 10, -4 }, { -4831, 10, -4 }, { 8162, 10, -4 }, { -7698, 10, -4 }, { 5689, 10, -4 }, { -10172, 10, -4 }, { -3479, 10, -4 }, { 27078, 10, -4 }, { 7411, 10, -4 }, { -12658, 10, -4 }, { -16387, 10, -4 }, { -23948, 10, -4 }, { -28075, 10, -4 }, { 13921, 10, -4 }, { 15343, 10, -4 }, { -12919, 10, -4 }, { 10905, 10, -4 }, { -17267, 10, -4 }, { -5395, 10, -4 }, { 34754, 10, -4 }, { 29127, 10, -4 }, { -5257, 10, -4 } }, z { { 11171, 10, -4 }, { -10091, 10, -4 }, { -1878, 10, -4 }, { -183, 10, -4 }, { -741, 10, -4 }, { -10077, 10, -4 }, { 7133, 10, -4 }, { -53, 10, -3 }, { -9086, 10, -4 }, { 8645, 10, -4 }, { -8045, 10, -4 }, { 9687, 10, -4 }, { 1341, 10, -4 }, { 2653, 10, -4 }, { -12273, 10, -4 }, { 9843, 10, -4 }, { -20402, 10, -4 }, { -8937, 10, -4 }, { -8603, 10, -4 }, { 17874, 10, -4 }, { -1643, 10, -3 }, { 15472, 10, -4 }, { -14537, 10, -4 }, { 17031, 10, -4 }, { 2162, 10, -4 }, { 9634, 10, -4 }, { -795, 10, -3 }, { 10904, 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 "0433D80200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 327442, 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 { 30505, 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 { "10130415 120 18411138069192542521", "11132069 177 17775565334049146473", "11680986 33 17622171170031428255", "12932764 1 18337949107606737102", "13538477 17 18409443730464580470", "13764800 53 17631458847540603361", "14144814 61 18409169883344226832", "14614273 12 18196657298272790549", "14993402 34 18272366520771244303", "15076042 46 18338516339626806130", "15375462 175 18202014208800779662", "15375462 189 18262804097882238859", "15490181 8 17692814787620790809", "16752209 62 18341885243359774469", "16945 1 18272087205809531998", "18186145 218 15140949660585422382", "18619055 16 18335413607991581479", "200 152 18187359935031945970", "20510252 161 18131352964534129528", "20871998 184 18271527494187663845", "228727 97 18263661682819109844", "23402539 116 18130496479140411252", "23557571 272 17775006782807329544", "23559900 14 18202278131047790296", "23598291 2 17898570869998704858", "23598294 1 18341619165825275344", "25610 137 18187655746509413376", "2748010 2 17912373034581582383", "3312278 4 18187648032779791859", "353137 74 18334016103043302400", "465052 167 18194133039030588939", "53812653 8 18411424998677505236", "77492 1 18260551095630535360", "8030462 33 18260556610574291220", "81228 2 18201446852195315897", "90525 40 18339923706078752006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27637, 10, -2 }, { 591, 10, -2 }, { 194, 10, -2 }, { 108, 10, -2 }, { 123, 10, -2 }, { 94, 10, -2 }, { 0, 10, 0 }, { -99, 10, -2 }, { 7, 10, -2 }, { -116, 10, -2 }, { 1, 10, -2 }, { 5, 10, -2 }, { -16, 10, -2 }, { -65, 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 { 563708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1594, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 12, 19, 15, 27, 21, 33, 20, 18, 6, 22, 25, 5, 31, 23, 29, 24, 16, 9, 7, 4, 28, 10, 17, 30, 11, 2, 3, 14, 13, 26, 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 { "22", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.3", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.5", "3 0.28", "4 0.06", "5 -0.14", "7 -0.29", "8 0.66", "9 -0.15" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 6 hydrophobe", "3 1 2 8 anion", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }