PC-Compounds ::= { { id { id cid 53848655 }, 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, 55 }, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 47, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 10, 28, 29, 13, 30, 31, 9, 11, 32, 33, 12, 34, 35, 12, 36, 14, 37, 38, 39, 40, 41, 17, 42, 16, 18, 43, 44, 19, 45, 46, 20, 50, 23, 48, 49, 21, 51, 22, 52, 22, 53, 54 }, order { single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 14, below 37, parity clockwise, type tetrahedral }, planar { left 10, ltop 6, lbottom 36, right 12, rtop 9, rbottom 38, parity any, type planar }, planar { left 14, ltop 11, lbottom 42, right 17, rtop 20, rbottom 50, parity any, type planar }, planar { left 19, ltop 16, lbottom 51, right 21, rtop 22, rbottom 53, parity any, type planar }, planar { left 20, ltop 17, lbottom 52, right 22, rtop 21, rbottom 54, parity any, 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, 55 }, conformers { { x { { 42187, 10, -4 }, { -90799, 10, -4 }, { -76817, 10, -4 }, { 30831, 10, -4 }, { 31588, 10, -4 }, { 42171, 10, -4 }, { 19861, 10, -4 }, { 50547, 10, -4 }, { 49178, 10, -4 }, { 41, 10, -1 }, { 40082, 10, -4 }, { 50363, 10, -4 }, { 20699, 10, -4 }, { 26166, 10, -4 }, { -53792, 10, -4 }, { -4261, 10, -3 }, { 16717, 10, -4 }, { -67776, 10, -4 }, { -28894, 10, -4 }, { 3358, 10, -4 }, { -19449, 10, -4 }, { -6062, 10, -4 }, { -78553, 10, -4 }, { 21185, 10, -4 }, { 30978, 10, -4 }, { 31894, 10, -4 }, { 41, 10, -1 }, { 51831, 10, -4 }, { 41798, 10, -4 }, { 1978, 10, -3 }, { 10403, 10, -4 }, { 50006, 10, -4 }, { 60561, 10, -4 }, { 39793, 10, -4 }, { 57219, 10, -4 }, { 31981, 10, -4 }, { 41348, 10, -4 }, { 59439, 10, -4 }, { 20446, 10, -4 }, { 12247, 10, -4 }, { 29933, 10, -4 }, { 23866, 10, -4 }, { -52987, 10, -4 }, { -52422, 10, -4 }, { -43722, 10, -4 }, { -43711, 10, -4 }, { 41546, 10, -4 }, { -68732, 10, -4 }, { -69373, 10, -4 }, { 19033, 10, -4 }, { -2667, 10, -3 }, { 1096, 10, -4 }, { -21812, 10, -4 }, { -3684, 10, -4 }, { -98024, 10, -4 } }, y { { 32029, 10, -4 }, { 2077, 10, -4 }, { -3637, 10, -4 }, { -24729, 10, -4 }, { -39736, 10, -4 }, { -19745, 10, -4 }, { -44875, 10, -4 }, { 26999, 10, -4 }, { 18699, 10, -4 }, { -4981, 10, -4 }, { 2363, 10, -3 }, { 3939, 10, -4 }, { -59924, 10, -4 }, { 25984, 10, -4 }, { 54, 10, -3 }, { 3646, 10, -4 }, { 16471, 10, -4 }, { 3004, 10, -4 }, { 1496, 10, -4 }, { 18807, 10, -4 }, { 11017, 10, -4 }, { 9256, 10, -4 }, { 32, 10, -4 }, { -22514, 10, -4 }, { -19219, 10, -4 }, { -45214, 10, -4 }, { -41907, 10, -4 }, { -22194, 10, -4 }, { -24942, 10, -4 }, { -3986, 10, -3 }, { -42454, 10, -4 }, { 37666, 10, -4 }, { 25592, 10, -4 }, { 2113, 10, -3 }, { 21632, 10, -4 }, { -1552, 10, -4 }, { 13318, 10, -4 }, { 496, 10, -4 }, { -65216, 10, -4 }, { -63398, 10, -4 }, { -62662, 10, -4 }, { 36031, 10, -4 }, { -991, 10, -3 }, { 6681, 10, -4 }, { 13958, 10, -4 }, { -2851, 10, -4 }, { 41287, 10, -4 }, { 13484, 10, -4 }, { -3425, 10, -4 }, { 6465, 10, -4 }, { -8474, 10, -4 }, { 28788, 10, -4 }, { 2091, 10, -3 }, { -708, 10, -4 }, { 242, 10, -4 } }, z { { -22278, 10, -4 }, { 2465, 10, -4 }, { -14558, 10, -4 }, { 2259, 10, -4 }, { -717, 10, -4 }, { 11254, 10, -4 }, { -9079, 10, -4 }, { -221, 10, -4 }, { 1262, 10, -3 }, { 13718, 10, -4 }, { -10946, 10, -4 }, { 10161, 10, -4 }, { -11133, 10, -4 }, { -5745, 10, -4 }, { 1401, 10, -4 }, { 11395, 10, -4 }, { -5333, 10, -4 }, { 7098, 10, -4 }, { 5662, 10, -4 }, { -317, 10, -4 }, { 5253, 10, -4 }, { 74, 10, -4 }, { -3034, 10, -4 }, { 7011, 10, -4 }, { -7235, 10, -4 }, { 8786, 10, -4 }, { -5919, 10, -4 }, { 6677, 10, -4 }, { 209, 10, -2 }, { -18823, 10, -4 }, { -4097, 10, -4 }, { 2344, 10, -4 }, { -451, 10, -3 }, { 17739, 10, -4 }, { 19483, 10, -4 }, { 1873, 10, -3 }, { -14411, 10, -4 }, { 5264, 10, -4 }, { -1554, 10, -4 }, { -17156, 10, -4 }, { -16335, 10, -4 }, { -225, 10, -3 }, { -1872, 10, -4 }, { -7599, 10, -4 }, { 14969, 10, -4 }, { 20164, 10, -4 }, { -19364, 10, -4 }, { 10143, 10, -4 }, { 15823, 10, -4 }, { -8894, 10, -4 }, { 1926, 10, -4 }, { 3363, 10, -4 }, { 9119, 10, -4 }, { -3617, 10, -4 }, { -3913, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0335AA4F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 91318, 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 { 40653, 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 { "11719270 70 18411419544195639915", "13533116 47 18341892983049357673", "1361 2 18411981347277307586", "15119646 104 18412543202625556257", "15183329 4 18186805790273821033", "15419008 42 17971450937146322285", "1979834 28 18411410688479432810", "20765182 114 18337671901806361075", "3534868 343 18337685147528856645", "6441014 3 17330837916106126531" } }, { 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 }, { 2064, 10, -2 }, { 608, 10, -2 }, { 138, 10, -2 }, { 6311, 10, -2 }, { 125, 10, -1 }, { -29, 10, -2 }, { -426, 10, -2 }, { 83, 10, -2 }, { -1415, 10, -2 }, { -344, 10, -2 }, { -124, 10, -2 }, { -36, 10, -2 }, { -122, 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 { 861183, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2801, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 41, 71, 121, 53, 35, 30, 101, 102, 108, 32, 5, 126, 130, 113, 124, 111, 98, 127, 122, 50, 131, 20, 129, 136, 106, 138, 54, 61, 88, 60, 64, 22, 29, 94, 96, 51, 137, 134, 80, 83, 141, 13, 28, 74, 95, 45, 89, 115, 11, 36, 139, 68, 100, 79, 44, 42, 109, 92, 4, 38, 73, 12, 52, 90, 93, 77, 128, 132, 91, 69, 114, 48, 39, 46, 117, 140, 78, 125, 66, 58, 85, 135, 107, 81, 63, 82, 3, 87, 103, 119, 62, 120, 118, 72, 9, 21, 17, 110, 116, 23, 14, 59, 70, 75, 104, 84, 97, 43, 99, 56, 8, 19, 112, 105, 76, 16, 123, 6, 18, 24, 31, 133, 26, 2, 65, 34, 25, 55, 33, 49, 40, 10, 7, 37, 47, 27, 86, 15, 57, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.68", "10 -0.29", "11 0.42", "12 -0.29", "14 -0.29", "16 0.14", "17 -0.15", "18 0.06", "19 -0.29", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.66", "3 -0.57", "36 0.15", "38 0.15", "42 0.15", "47 0.4", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 0.14", "9 0.14" } }, { 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 { 14, 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 1 acceptor", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 15 16 18 19 hydrophobe", "5 4 5 6 7 10 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }