PC-Compounds ::= { { id { id cid 40490667 }, 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, 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, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 12, 31, 11, 32, 13, 33, 34, 15, 35, 14, 36, 37, 16, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 20, 48, 21, 49, 50, 22, 51, 52, 23, 53, 54 }, order { single, single, single, double, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 11, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 12, rtop 15, rbottom 35, parity same, type planar }, planar { left 17, ltop 15, lbottom 44, right 19, rtop 20, rbottom 48, parity same, 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 { { 41037, 10, -4 }, { -32659, 10, -4 }, { -44112, 10, -4 }, { 27834, 10, -4 }, { 40053, 10, -4 }, { 20451, 10, -4 }, { 44666, 10, -4 }, { 1425, 10, -3 }, { 39516, 10, -4 }, { 1623, 10, -4 }, { -7999, 10, -4 }, { 28314, 10, -4 }, { -16739, 10, -4 }, { -26407, 10, -4 }, { 19523, 10, -4 }, { -35116, 10, -4 }, { 12636, 10, -4 }, { -4502, 10, -3 }, { 661, 10, -4 }, { -7319, 10, -4 }, { -21066, 10, -4 }, { -20393, 10, -4 }, { -33732, 10, -4 }, { 21849, 10, -4 }, { 43029, 10, -4 }, { 12905, 10, -4 }, { 27104, 10, -4 }, { 42679, 10, -4 }, { 5562, 10, -3 }, { 20526, 10, -4 }, { 45142, 10, -4 }, { -2016, 10, -4 }, { -2777, 10, -4 }, { -14422, 10, -4 }, { 25224, 10, -4 }, { -22464, 10, -4 }, { -10355, 10, -4 }, { -20738, 10, -4 }, { -32813, 10, -4 }, { 25182, 10, -4 }, { 12353, 10, -4 }, { -28781, 10, -4 }, { -40631, 10, -4 }, { 17802, 10, -4 }, { -51727, 10, -4 }, { -3982, 10, -3 }, { -5113, 10, -3 }, { -3543, 10, -4 }, { -8965, 10, -4 }, { -2117, 10, -4 }, { -26816, 10, -4 }, { -26619, 10, -4 }, { -15551, 10, -4 }, { -14115, 10, -4 } }, y { { -17123, 10, -4 }, { 3853, 10, -4 }, { 15689, 10, -4 }, { -13979, 10, -4 }, { -8898, 10, -4 }, { -25647, 10, -4 }, { 5206, 10, -4 }, { -34594, 10, -4 }, { 14998, 10, -4 }, { -33427, 10, -4 }, { -23031, 10, -4 }, { 22204, 10, -4 }, { -28025, 10, -4 }, { -17359, 10, -4 }, { 21374, 10, -4 }, { -22853, 10, -4 }, { 34439, 10, -4 }, { -1244, 10, -3 }, { 37688, 10, -4 }, { 28679, 10, -4 }, { 25001, 10, -4 }, { 16607, 10, -4 }, { 11636, 10, -4 }, { -729, 10, -3 }, { -13175, 10, -4 }, { -22061, 10, -4 }, { -3195, 10, -3 }, { 8482, 10, -4 }, { 5259, 10, -4 }, { -42431, 10, -4 }, { 16029, 10, -4 }, { -40434, 10, -4 }, { -13871, 10, -4 }, { -20096, 10, -4 }, { 28652, 10, -4 }, { -36775, 10, -4 }, { -31418, 10, -4 }, { -8681, 10, -4 }, { -13937, 10, -4 }, { 19065, 10, -4 }, { 13193, 10, -4 }, { -26079, 10, -4 }, { -31662, 10, -4 }, { 4168, 10, -3 }, { -9257, 10, -4 }, { -36, 10, -2 }, { -16566, 10, -4 }, { 47433, 10, -4 }, { 3414, 10, -3 }, { 19526, 10, -4 }, { 34147, 10, -4 }, { 19453, 10, -4 }, { 22396, 10, -4 }, { 7813, 10, -4 } }, z { { 783, 10, -3 }, { 24485, 10, -4 }, { 8655, 10, -4 }, { 322, 10, -3 }, { -3867, 10, -4 }, { -2145, 10, -4 }, { -1738, 10, -4 }, { 8309, 10, -4 }, { -11892, 10, -4 }, { 12673, 10, -4 }, { 7699, 10, -4 }, { -10305, 10, -4 }, { -3851, 10, -4 }, { -909, 10, -3 }, { 1831, 10, -4 }, { -20394, 10, -4 }, { 447, 10, -3 }, { -25359, 10, -4 }, { -624, 10, -4 }, { -9574, 10, -4 }, { -3837, 10, -4 }, { 8924, 10, -4 }, { 14581, 10, -4 }, { 9225, 10, -4 }, { -1334, 10, -3 }, { -9235, 10, -4 }, { -8203, 10, -4 }, { 8518, 10, -4 }, { -2493, 10, -4 }, { 12473, 10, -4 }, { -21133, 10, -4 }, { 20139, 10, -4 }, { 4727, 10, -4 }, { 16098, 10, -4 }, { -18503, 10, -4 }, { -514, 10, -4 }, { -12106, 10, -4 }, { -12664, 10, -4 }, { -883, 10, -4 }, { 10906, 10, -4 }, { 678, 10, -4 }, { -28738, 10, -4 }, { -16909, 10, -4 }, { 1072, 10, -3 }, { -17313, 10, -4 }, { -29188, 10, -4 }, { -33448, 10, -4 }, { 1713, 10, -4 }, { -18956, 10, -4 }, { -12498, 10, -4 }, { -1892, 10, -4 }, { -11508, 10, -4 }, { 16883, 10, -4 }, { 7086, 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 "0269D6AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 159902, 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 { 35577, 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 { "12038231 1 18265062503519051672", "12539773 59 17341286957276791691", "12553582 1 18336553831947120168", "13122387 1 17904206931963273896", "13165054 189 17118899349957168937", "14251757 17 17686042199962982351", "14765038 42 18198932312501034968", "14931854 50 18337664329947921782", "15420108 30 17914348870611203737", "17093844 170 17978495761659627920", "19930381 70 18118694218285825177", "20764821 26 18408036312657591476", "21315764 21 17677315212568857038", "23558518 356 17909564083284575809", "25265897 201 17485968256581412015", "3014063 31 18266165300638404460", "3027735 51 18195519522997255981", "463206 1 18411136926541740385", "6438718 38 18130796684875818038" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 857, 10, -2 }, { 583, 10, -2 }, { 181, 10, -2 }, { 4, 10, -2 }, { 46, 10, -2 }, { 23, 10, -2 }, { -74, 10, -2 }, { 268, 10, -2 }, { -41, 10, -2 }, { -75, 10, -2 }, { 27, 10, -1 }, { -38, 10, -2 }, { -269, 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 { 872037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2777, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 27, 80, 62, 39, 42, 88, 85, 12, 71, 47, 66, 7, 8, 29, 70, 5, 46, 16, 17, 94, 35, 86, 11, 98, 14, 6, 65, 50, 59, 95, 99, 67, 78, 52, 93, 92, 21, 87, 25, 91, 4, 43, 23, 57, 83, 81, 20, 75, 74, 84, 2, 19, 69, 63, 38, 61, 54, 68, 58, 34, 37, 30, 33, 26, 32, 64, 90, 79, 73, 60, 96, 49, 55, 44, 10, 53, 31, 89, 13, 56, 76, 15, 82, 77, 40, 48, 97, 24, 3, 72, 36, 22, 45, 18, 9, 41, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.3", "10 -0.29", "11 0.14", "12 -0.29", "15 0.28", "17 -0.29", "19 -0.29", "2 -0.9", "20 0.14", "22 -0.11", "23 0.91", "24 0.1", "25 0.1", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "4 -0.05", "44 0.15", "48 0.15", "5 -0.05", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 19 20 21 22 hydrophobe", "5 10 11 13 14 16 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }