PC-Compounds ::= { { id { id cid 6438576 }, 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, 49, 50, 51, 52, 53, 54 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 5, 6, 12, 50, 12, 17, 51, 6, 7, 25, 9, 26, 8, 27, 28, 10, 29, 30, 11, 31, 12, 32, 33, 16, 34, 14, 15, 35, 36, 17, 37, 38, 18, 39, 40, 21, 41, 19, 42, 20, 43, 44, 22, 45, 46, 47, 48, 23, 49, 24, 52, 24, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 14, bottom 19, below 42, parity clockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 31, right 11, rtop 34, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 11, lbottom 41, right 21, rtop 49, rbottom 23, parity opposite, type planar }, planar { left 19, ltop 17, lbottom 45, right 22, rtop 52, rbottom 24, parity opposite, type planar }, planar { left 23, ltop 21, lbottom 53, right 24, rtop 54, rbottom 22, parity opposite, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 59667, 10, -4 }, { 52727, 10, -4 }, { 56694, 10, -4 }, { -58494, 10, -4 }, { 59054, 10, -4 }, { 48442, 10, -4 }, { 69657, 10, -4 }, { 65429, 10, -4 }, { 34884, 10, -4 }, { 61109, 10, -4 }, { 25361, 10, -4 }, { 56745, 10, -4 }, { -67192, 10, -4 }, { -68237, 10, -4 }, { -78132, 10, -4 }, { 12194, 10, -4 }, { -56978, 10, -4 }, { -77792, 10, -4 }, { -43257, 10, -4 }, { -8844, 10, -3 }, { 2052, 10, -4 }, { -33778, 10, -4 }, { -11126, 10, -4 }, { -20589, 10, -4 }, { 57136, 10, -4 }, { 48465, 10, -4 }, { 78434, 10, -4 }, { 72936, 10, -4 }, { 57173, 10, -4 }, { 73777, 10, -4 }, { 32699, 10, -4 }, { 52603, 10, -4 }, { 69432, 10, -4 }, { 27457, 10, -4 }, { -57476, 10, -4 }, { -6771, 10, -3 }, { -68375, 10, -4 }, { -77888, 10, -4 }, { -7743, 10, -3 }, { -87925, 10, -4 }, { 10482, 10, -4 }, { -57991, 10, -4 }, { -79031, 10, -4 }, { -67931, 10, -4 }, { -4114, 10, -3 }, { -98465, 10, -4 }, { -87725, 10, -4 }, { -8723, 10, -3 }, { 3767, 10, -4 }, { 49857, 10, -4 }, { -51578, 10, -4 }, { -35936, 10, -4 }, { -13135, 10, -4 }, { -18502, 10, -4 } }, y { { -28092, 10, -4 }, { 36703, 10, -4 }, { 25694, 10, -4 }, { 2716, 10, -3 }, { -14136, 10, -4 }, { -23723, 10, -4 }, { -9492, 10, -4 }, { 2294, 10, -4 }, { -22475, 10, -4 }, { 14569, 10, -4 }, { -14067, 10, -4 }, { 25925, 10, -4 }, { -2337, 10, -4 }, { 11279, 10, -4 }, { -4593, 10, -4 }, { -13288, 10, -4 }, { 14112, 10, -4 }, { -18119, 10, -4 }, { 13193, 10, -4 }, { -19584, 10, -4 }, { -5263, 10, -4 }, { 4774, 10, -4 }, { -4483, 10, -4 }, { 3951, 10, -4 }, { -7355, 10, -4 }, { -26712, 10, -4 }, { -6564, 10, -4 }, { -17688, 10, -4 }, { -885, 10, -4 }, { 4946, 10, -4 }, { -2909, 10, -3 }, { 12123, 10, -4 }, { 18077, 10, -4 }, { -7442, 10, -4 }, { -3285, 10, -4 }, { -10297, 10, -4 }, { 1926, 10, -3 }, { 12044, 10, -4 }, { 3373, 10, -4 }, { -3433, 10, -4 }, { -20069, 10, -4 }, { 7008, 10, -4 }, { -26136, 10, -4 }, { -19522, 10, -4 }, { 19871, 10, -4 }, { -18577, 10, -4 }, { -29418, 10, -4 }, { -11955, 10, -4 }, { 1517, 10, -4 }, { 44106, 10, -4 }, { 2835, 10, -3 }, { -1846, 10, -4 }, { -11135, 10, -4 }, { 10575, 10, -4 } }, z { { 9858, 10, -4 }, { -5201, 10, -4 }, { -24665, 10, -4 }, { 20355, 10, -4 }, { 665, 10, -3 }, { 2087, 10, -4 }, { -2596, 10, -4 }, { -11496, 10, -4 }, { 7754, 10, -4 }, { -3458, 10, -4 }, { 3399, 10, -4 }, { -12436, 10, -4 }, { -2278, 10, -4 }, { 4729, 10, -4 }, { -12779, 10, -4 }, { 9343, 10, -4 }, { 14809, 10, -4 }, { -19937, 10, -4 }, { 8747, 10, -4 }, { -30693, 10, -4 }, { 5731, 10, -4 }, { 13138, 10, -4 }, { 11677, 10, -4 }, { 7262, 10, -4 }, { 14856, 10, -4 }, { -8346, 10, -4 }, { 3293, 10, -4 }, { -9116, 10, -4 }, { -17992, 10, -4 }, { -18099, 10, -4 }, { 1611, 10, -3 }, { 2987, 10, -4 }, { 2736, 10, -4 }, { -4958, 10, -4 }, { -726, 10, -3 }, { 5247, 10, -4 }, { -2816, 10, -4 }, { 9902, 10, -4 }, { -20297, 10, -4 }, { -7964, 10, -4 }, { 17704, 10, -4 }, { 23107, 10, -4 }, { -12561, 10, -4 }, { -24521, 10, -4 }, { 421, 10, -4 }, { -26417, 10, -4 }, { -35441, 10, -4 }, { -38448, 10, -4 }, { -2631, 10, -4 }, { -10962, 10, -4 }, { 27091, 10, -4 }, { 21486, 10, -4 }, { 20039, 10, -4 }, { -1111, 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 "00623EB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 187223, 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 { 40655, 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 { "10049733 162 18059008514279657551", "10162869 55 18335695049321171426", "10638233 991 18410017610946343920", "11101153 10 18262243226846528241", "11761917 116 17774709979124306855", "11828532 37 16487254374962629898", "12925494 130 18116444807302014792", "13878862 14 17967253105220818302", "14344974 204 15050581969021136453", "14344974 52 17418368109412406834", "14429380 56 18186236238717710910", "14598715 104 15502372327460703255", "15419008 91 15791737416296530271", "16120349 18 18260835873294912609", "18335252 114 18334584512918327030", "20554085 129 15213017154597094056", "21150785 3 18412260614967693723", "21781051 124 16271927155291151631", "23522609 53 18129122055636921721", "397830 11 17459776841297865280", "44555599 121 18266190447751713184", "445580 167 18410291419764834835", "5470011 282 18334569149625455615", "57634706 306 17531247309249033658", "68570916 9 18341054029944334515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 3084, 10, -2 }, { 343, 10, -2 }, { 215, 10, -2 }, { 2847, 10, -2 }, { 161, 10, -2 }, { 148, 10, -2 }, { -267, 10, -2 }, { 1747, 10, -2 }, { -418, 10, -2 }, { 73, 10, -2 }, { 352, 10, -2 }, { 15, 10, -2 }, { -984, 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 { 906103, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 285, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 11, 26, 22, 24, 31, 38, 18, 7, 16, 30, 9, 35, 15, 27, 34, 20, 13, 23, 37, 40, 19, 25, 36, 2, 33, 17, 32, 28, 10, 12, 3, 5, 41, 6, 4, 29, 21, 14, 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 { "30", "1 -0.3", "10 0.06", "11 -0.15", "12 0.66", "16 -0.15", "17 0.42", "19 -0.29", "2 -0.65", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.1", "26 0.1", "3 -0.57", "31 0.15", "34 0.15", "4 -0.68", "41 0.15", "45 0.15", "49 0.15", "5 -0.05", "50 0.5", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { 136, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "3 2 3 12 anion", "4 13 14 15 18 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }