PC-Compounds ::= { { id { id cid 60400202 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 11, 12, 18, 22, 15, 18, 20, 24, 19, 11, 15, 29, 14, 19, 36, 10, 12, 16, 11, 18, 17, 14, 15, 25, 26, 27, 28, 30, 31, 32, 33, 34, 35, 20, 21, 23, 37, 39, 40, 41, 24, 38, 42 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -30191, 10, -4 }, { -3916, 10, -4 }, { -11591, 10, -4 }, { -10833, 10, -4 }, { 23801, 10, -4 }, { 37751, 10, -4 }, { -6278, 10, -4 }, { 22616, 10, -4 }, { -33418, 10, -4 }, { -20651, 10, -4 }, { -17648, 10, -4 }, { -39686, 10, -4 }, { 9517, 10, -4 }, { 20882, 10, -4 }, { -4059, 10, -4 }, { -39299, 10, -4 }, { -5293, 10, -3 }, { -11653, 10, -4 }, { 31039, 10, -4 }, { 31524, 10, -4 }, { 38604, 10, -4 }, { 5446, 10, -4 }, { 34999, 10, -4 }, { 25974, 10, -4 }, { 8662, 10, -4 }, { 11722, 10, -4 }, { 18776, 10, -4 }, { 30224, 10, -4 }, { 982, 10, -4 }, { -34082, 10, -4 }, { -49911, 10, -4 }, { -38529, 10, -4 }, { -5366, 10, -3 }, { -54909, 10, -4 }, { -60891, 10, -4 }, { 17326, 10, -4 }, { 45501, 10, -4 }, { 3853, 10, -3 }, { 12362, 10, -4 }, { 121, 10, -4 }, { 11156, 10, -4 }, { 20475, 10, -4 } }, y { { -14516, 10, -4 }, { 9705, 10, -4 }, { -35316, 10, -4 }, { 28324, 10, -4 }, { 8921, 10, -4 }, { -10462, 10, -4 }, { -13893, 10, -4 }, { -16587, 10, -4 }, { 10497, 10, -4 }, { 7052, 10, -4 }, { -6247, 10, -4 }, { -297, 10, -4 }, { -3167, 10, -3 }, { -30217, 10, -4 }, { -27424, 10, -4 }, { 2411, 10, -3 }, { -917, 10, -4 }, { 16108, 10, -4 }, { -7698, 10, -4 }, { 6103, 10, -4 }, { 17228, 10, -4 }, { 17661, 10, -4 }, { 27545, 10, -4 }, { 21989, 10, -4 }, { -4217, 10, -3 }, { -25984, 10, -4 }, { -36099, 10, -4 }, { -3389, 10, -3 }, { -86, 10, -2 }, { 30848, 10, -4 }, { 24203, 10, -4 }, { 28201, 10, -4 }, { 6675, 10, -4 }, { -10628, 10, -4 }, { 938, 10, -4 }, { -13362, 10, -4 }, { 17876, 10, -4 }, { 37755, 10, -4 }, { 22661, 10, -4 }, { 24979, 10, -4 }, { 11022, 10, -4 }, { 25796, 10, -4 } }, z { { -6811, 10, -4 }, { 19444, 10, -4 }, { -3072, 10, -4 }, { 7808, 10, -4 }, { -15973, 10, -4 }, { 1023, 10, -3 }, { 495, 10, -3 }, { -6246, 10, -4 }, { -192, 10, -3 }, { 3382, 10, -4 }, { 1408, 10, -4 }, { -7746, 10, -4 }, { 8024, 10, -4 }, { -1999, 10, -4 }, { 2535, 10, -4 }, { -1259, 10, -4 }, { -1433, 10, -3 }, { 10083, 10, -4 }, { 323, 10, -4 }, { -5152, 10, -4 }, { -1239, 10, -4 }, { 26792, 10, -4 }, { -10231, 10, -4 }, { -19001, 10, -4 }, { 11071, 10, -4 }, { 17145, 10, -4 }, { -10994, 10, -4 }, { 2379, 10, -4 }, { 9716, 10, -4 }, { -8136, 10, -4 }, { -393, 10, -3 }, { 8871, 10, -4 }, { -22191, 10, -4 }, { -18991, 10, -4 }, { -704, 10, -3 }, { -14299, 10, -4 }, { 7056, 10, -4 }, { -10309, 10, -4 }, { 1995, 10, -3 }, { 32933, 10, -4 }, { 33335, 10, -4 }, { -27483, 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 "0399A24A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 398586, 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 { 40598, 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 { "10498660 4 18196663006236360606", "10708813 3 17979079284252676388", "11135609 187 18338233877509828521", "11370993 70 18335419135799348268", "12166972 35 18338790109717336386", "12788726 201 17416987061665827249", "13583140 156 17168144516272724819", "13617811 41 18264754610926997549", "14068700 675 18200024020320316170", "14468879 13 17822583822786611297", "14787075 74 18264490766411390783", "14790565 3 18270689662955711857", "14931854 50 18342740723504286348", "15420108 30 16902723242804149568", "192875 21 18335979770960413162", "19319366 153 18338784676900731439", "19930381 70 18260829272099120285", "20715895 44 18190166906935396989", "22749437 52 18408889537843707878", "23557571 272 17274537620683616066", "23559900 14 18129658578677370038", "238 59 18191045442347788754", "469060 322 17323829001977088050", "474 4 18261109643047624351", "5048184 11 18189627196960285180", "6328613 192 18187369891789739380", "9981440 41 18263924509169154090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45845, 10, -2 }, { 819, 10, -2 }, { 415, 10, -2 }, { 165, 10, -2 }, { 306, 10, -2 }, { 222, 10, -2 }, { 64, 10, -2 }, { -343, 10, -2 }, { -38, 10, -1 }, { -162, 10, -2 }, { 15, 10, -2 }, { -48, 10, -2 }, { -115, 10, -2 }, { -135, 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 { 949991, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2635, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 58, 103, 20, 112, 68, 54, 10, 134, 131, 87, 119, 77, 53, 67, 114, 121, 48, 57, 98, 85, 17, 7, 107, 5, 108, 91, 34, 44, 55, 110, 99, 73, 116, 12, 102, 101, 115, 137, 75, 135, 132, 88, 56, 50, 26, 51, 96, 105, 70, 127, 24, 69, 64, 118, 100, 41, 65, 81, 32, 6, 139, 13, 129, 60, 23, 117, 106, 80, 120, 84, 8, 11, 14, 126, 21, 3, 18, 43, 45, 76, 35, 22, 47, 113, 28, 93, 97, 4, 89, 42, 49, 90, 2, 33, 66, 52, 19, 62, 9, 124, 40, 78, 31, 92, 130, 94, 79, 74, 37, 72, 38, 15, 27, 86, 29, 109, 36, 25, 16, 61, 63, 95, 133, 39, 82, 136, 30, 122, 104, 123, 83, 46, 111, 125, 128, 71, 138, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.09", "11 0.1", "12 -0.14", "13 0.06", "14 0.3", "15 0.57", "16 0.18", "17 0.18", "18 0.81", "19 0.71", "2 -0.43", "20 0.05", "21 -0.15", "22 0.28", "23 -0.15", "24 -0.01", "29 0.37", "3 -0.57", "36 0.37", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.73", "9 -0.18" } }, { 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 { 9, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 10 11 12 rings", "5 5 20 21 23 24 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 14 } } }