PC-Compounds ::= { { id { id cid 56935874 }, 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, 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, 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, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 47, 19, 55, 19, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 16, 42, 19, 43, 44, 17, 45, 18, 46, 20, 48, 49, 21, 50, 51, 52, 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, 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 } }, stereo { tetrahedral { center 14, above 1, top 12, bottom 16, below 42, parity any, type tetrahedral }, planar { left 16, ltop 14, lbottom 45, right 17, rtop 46, rbottom 18, 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, 55 }, conformers { { x { { -70882, 10, -4 }, { 95615, 10, -4 }, { 86637, 10, -4 }, { -2885, 10, -4 }, { 10091, 10, -4 }, { -14778, 10, -4 }, { 21932, 10, -4 }, { -27689, 10, -4 }, { 34953, 10, -4 }, { -39932, 10, -4 }, { 47132, 10, -4 }, { -5304, 10, -3 }, { 60197, 10, -4 }, { -5823, 10, -3 }, { 72085, 10, -4 }, { -5993, 10, -3 }, { -53785, 10, -4 }, { -55399, 10, -4 }, { 85222, 10, -4 }, { -42152, 10, -4 }, { -35163, 10, -4 }, { -1826, 10, -4 }, { -4763, 10, -4 }, { 8979, 10, -4 }, { 1206, 10, -3 }, { -15958, 10, -4 }, { -12839, 10, -4 }, { 22951, 10, -4 }, { 2007, 10, -3 }, { -29476, 10, -4 }, { -26396, 10, -4 }, { 33826, 10, -4 }, { 36804, 10, -4 }, { -37759, 10, -4 }, { -41281, 10, -4 }, { 45358, 10, -4 }, { 48198, 10, -4 }, { -51759, 10, -4 }, { -60677, 10, -4 }, { 59065, 10, -4 }, { 62213, 10, -4 }, { -5146, 10, -3 }, { 70391, 10, -4 }, { 73078, 10, -4 }, { -66551, 10, -4 }, { -47238, 10, -4 }, { -76967, 10, -4 }, { -62324, 10, -4 }, { -59973, 10, -4 }, { -35375, 10, -4 }, { -44124, 10, -4 }, { -41748, 10, -4 }, { -26233, 10, -4 }, { -31985, 10, -4 }, { 104183, 10, -4 } }, y { { 16256, 10, -4 }, { -3806, 10, -4 }, { -5614, 10, -4 }, { 11156, 10, -4 }, { 7181, 10, -4 }, { 1082, 10, -3 }, { 7201, 10, -4 }, { 15113, 10, -4 }, { 3541, 10, -4 }, { 15047, 10, -4 }, { 3183, 10, -4 }, { 19985, 10, -4 }, { -236, 10, -4 }, { 11266, 10, -4 }, { -1178, 10, -4 }, { -2986, 10, -4 }, { -13382, 10, -4 }, { -27621, 10, -4 }, { -3837, 10, -4 }, { -34314, 10, -4 }, { -27774, 10, -4 }, { 21229, 10, -4 }, { 4329, 10, -4 }, { -2803, 10, -4 }, { 14149, 10, -4 }, { 712, 10, -4 }, { 17503, 10, -4 }, { 17112, 10, -4 }, { 57, 10, -4 }, { 8432, 10, -4 }, { 25199, 10, -4 }, { -6273, 10, -4 }, { 10773, 10, -4 }, { 21599, 10, -4 }, { 5046, 10, -4 }, { -4198, 10, -4 }, { 12926, 10, -4 }, { 30267, 10, -4 }, { 20645, 10, -4 }, { -9765, 10, -4 }, { 7376, 10, -4 }, { 11959, 10, -4 }, { -9273, 10, -4 }, { 8261, 10, -4 }, { -4774, 10, -4 }, { -11636, 10, -4 }, { 16037, 10, -4 }, { -28286, 10, -4 }, { -33269, 10, -4 }, { -34303, 10, -4 }, { -4482, 10, -3 }, { -27396, 10, -4 }, { -33489, 10, -4 }, { -17595, 10, -4 }, { -5424, 10, -4 } }, z { { -11086, 10, -4 }, { -971, 10, -3 }, { 11063, 10, -4 }, { -863, 10, -4 }, { 6195, 10, -4 }, { 8761, 10, -4 }, { -3501, 10, -4 }, { 1763, 10, -4 }, { 3656, 10, -4 }, { 10968, 10, -4 }, { -5629, 10, -4 }, { 4689, 10, -4 }, { 1614, 10, -4 }, { -6809, 10, -4 }, { -7969, 10, -4 }, { -2326, 10, -4 }, { -8165, 10, -4 }, { -3683, 10, -4 }, { -955, 10, -4 }, { 75, 10, -4 }, { 11912, 10, -4 }, { -5071, 10, -4 }, { -9239, 10, -4 }, { 10598, 10, -4 }, { 14433, 10, -4 }, { 1283, 10, -3 }, { 17238, 10, -4 }, { -8083, 10, -4 }, { -1161, 10, -3 }, { -6739, 10, -4 }, { -2353, 10, -4 }, { 8429, 10, -4 }, { 11696, 10, -4 }, { 19508, 10, -4 }, { 15238, 10, -4 }, { -13549, 10, -4 }, { -10557, 10, -4 }, { 1069, 10, -4 }, { 12559, 10, -4 }, { 6933, 10, -4 }, { 9254, 10, -4 }, { -15389, 10, -4 }, { -15156, 10, -4 }, { -13452, 10, -4 }, { 6117, 10, -4 }, { -16667, 10, -4 }, { -3501, 10, -4 }, { 4798, 10, -4 }, { -11897, 10, -4 }, { -855, 10, -3 }, { 2524, 10, -4 }, { 20647, 10, -4 }, { 14635, 10, -4 }, { 9519, 10, -4 }, { -5215, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364C5C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 43307, 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 { "10674148 151 17561365063992308113", "11315181 36 18060421317943232929", "12091667 2 17749113266382106097", "12643181 29 18341892991813118247", "13885169 127 18412545409932615676", "14251740 79 18335137648760707571", "14251764 18 18272931588491552556", "14251764 46 17489867107470293796", "15183329 4 17240755224741564602", "21360442 43 18333734645716459835", "22224240 67 18341892966591843128", "23559900 14 18200020876578952953", "395649 100 18335422391664224082", "445580 160 18272653480141805511", "4918590 53 17418093239203620408", "5047190 19 18262529206980123426", "54039377 194 18188497981945325355", "559249 180 18409166623806972983", "57828716 94 16444729585178304211", "58902169 19 17748831834322946420", "59521270 166 18261952943582788933", "6441014 3 17834677480405260611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 2886, 10, -2 }, { 283, 10, -2 }, { 105, 10, -2 }, { 6829, 10, -2 }, { 276, 10, -2 }, { -8, 10, -2 }, { 627, 10, -2 }, { 565, 10, -2 }, { -862, 10, -2 }, { -38, 10, -2 }, { -24, 10, -2 }, { 3, 10, -2 }, { 13, 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 { 766427, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 129, 72, 92, 89, 2, 51, 19, 132, 35, 32, 74, 76, 143, 58, 126, 131, 44, 115, 42, 101, 13, 83, 31, 53, 130, 110, 122, 48, 116, 37, 86, 117, 3, 71, 7, 93, 108, 34, 106, 23, 82, 104, 30, 14, 9, 128, 134, 47, 88, 87, 109, 81, 62, 99, 24, 75, 66, 61, 111, 15, 123, 33, 84, 18, 97, 4, 16, 127, 136, 100, 85, 36, 70, 91, 20, 118, 73, 63, 45, 60, 77, 133, 68, 59, 119, 103, 10, 28, 12, 105, 69, 140, 43, 49, 96, 25, 107, 40, 26, 95, 6, 55, 78, 141, 125, 52, 120, 124, 22, 98, 80, 137, 54, 64, 113, 41, 138, 114, 8, 90, 17, 79, 57, 50, 142, 11, 67, 29, 27, 112, 139, 121, 65, 38, 135, 39, 5, 102, 46, 94, 56, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.68", "14 0.42", "15 0.06", "16 -0.29", "17 -0.29", "18 0.14", "19 0.66", "2 -0.65", "3 -0.57", "45 0.15", "46 0.15", "47 0.4", "55 0.5" } }, { 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 { 15, 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 1 donor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "3 2 3 19 anion" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }