PC-Compounds ::= { { id { id cid 18521013 }, 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 }, element { o, o, o, 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 } }, 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, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19 }, aid2 { 13, 14, 20, 44, 20, 5, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 12, 36, 13, 37, 38, 39, 15, 16, 18, 40, 19, 41, 18, 19, 20, 42, 43 }, 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, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 36, right 12, rtop 37, rbottom 13, 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 }, conformers { { x { { -12995, 10, -4 }, { -75184, 10, -4 }, { -75227, 10, -4 }, { 64702, 10, -4 }, { 54774, 10, -4 }, { 78631, 10, -4 }, { 40766, 10, -4 }, { 88088, 10, -4 }, { 30886, 10, -4 }, { 101859, 10, -4 }, { 17358, 10, -4 }, { 6024, 10, -4 }, { -7435, 10, -4 }, { -26654, 10, -4 }, { -32587, 10, -4 }, { -34617, 10, -4 }, { -54449, 10, -4 }, { -46485, 10, -4 }, { -48514, 10, -4 }, { -6894, 10, -3 }, { 60723, 10, -4 }, { 65502, 10, -4 }, { 58648, 10, -4 }, { 54067, 10, -4 }, { 82719, 10, -4 }, { 77858, 10, -4 }, { 36913, 10, -4 }, { 41488, 10, -4 }, { 89057, 10, -4 }, { 83943, 10, -4 }, { 30068, 10, -4 }, { 34858, 10, -4 }, { 10127, 10, -3 }, { 106427, 10, -4 }, { 108458, 10, -4 }, { 16962, 10, -4 }, { 6415, 10, -4 }, { -13471, 10, -4 }, { -679, 10, -3 }, { -2643, 10, -3 }, { -304, 10, -2 }, { -50913, 10, -4 }, { -5434, 10, -3 }, { -84949, 10, -4 } }, y { { 813, 10, -4 }, { -6388, 10, -4 }, { 14901, 10, -4 }, { 2819, 10, -4 }, { -5226, 10, -4 }, { 3776, 10, -4 }, { -5963, 10, -4 }, { 11995, 10, -4 }, { -13952, 10, -4 }, { 13255, 10, -4 }, { -15283, 10, -4 }, { -10721, 10, -4 }, { -12131, 10, -4 }, { 1823, 10, -4 }, { 13614, 10, -4 }, { -8936, 10, -4 }, { 3889, 10, -4 }, { 14647, 10, -4 }, { -7902, 10, -4 }, { 4971, 10, -4 }, { 12932, 10, -4 }, { -1782, 10, -4 }, { -15395, 10, -4 }, { -714, 10, -4 }, { -6302, 10, -4 }, { 838, 10, -3 }, { 421, 10, -3 }, { -10514, 10, -4 }, { 7295, 10, -4 }, { 22019, 10, -4 }, { -9257, 10, -4 }, { -24042, 10, -4 }, { 1823, 10, -3 }, { 3412, 10, -4 }, { 19155, 10, -4 }, { -20355, 10, -4 }, { -5723, 10, -4 }, { -18247, 10, -4 }, { -17171, 10, -4 }, { 22025, 10, -4 }, { -18182, 10, -4 }, { 2392, 10, -3 }, { -16493, 10, -4 }, { -5557, 10, -4 } }, z { { 213, 10, -3 }, { 3933, 10, -4 }, { -4034, 10, -4 }, { 3979, 10, -4 }, { -4469, 10, -4 }, { -2287, 10, -4 }, { 17, 10, -2 }, { 648, 10, -3 }, { -6874, 10, -4 }, { 16, 10, -3 }, { -497, 10, -4 }, { -6026, 10, -4 }, { 293, 10, -4 }, { 1538, 10, -4 }, { -2969, 10, -4 }, { 5464, 10, -4 }, { 375, 10, -4 }, { -3551, 10, -4 }, { 4882, 10, -4 }, { -226, 10, -4 }, { 5489, 10, -4 }, { 13907, 10, -4 }, { -5855, 10, -4 }, { -14443, 10, -4 }, { -3704, 10, -4 }, { -1221, 10, -3 }, { 3154, 10, -4 }, { 11661, 10, -4 }, { 16335, 10, -4 }, { 8057, 10, -4 }, { -16754, 10, -4 }, { -8526, 10, -4 }, { -9573, 10, -4 }, { -128, 10, -3 }, { 6598, 10, -4 }, { 9111, 10, -4 }, { -15674, 10, -4 }, { -6541, 10, -4 }, { 10006, 10, -4 }, { -6036, 10, -4 }, { 9293, 10, -4 }, { -7091, 10, -4 }, { 8093, 10, -4 }, { 3484, 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 "011A9BB500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 360829, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30504, 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 { "10 15 18335137601204772194", "10299344 5 12391516377853817558", "10429389 143 18041271081173013341", "106641 1 17967816067595047634", "10968037 39 18412263914061466743", "11315181 36 18131072619893050675", "11638347 137 16660359260967761810", "12498461 61 12396305880485655993", "13668630 136 9799693697486317678", "13673619 4 9151173151969450926", "14123256 10 17489588957182762104", "14251764 18 17603587430609579502", "14251764 46 18410573985156725906", "14344974 52 16773225306379876914", "14428016 248 17560808727407535121", "14428016 86 18272653438056957742", "14729087 3 18334857203547233134", "155225 1 18342457041347024976", "15690457 1 12251902612083870520", "1754911 235 17418091018600240340", "1818759 1 10809340023826809112", "20281389 69 18408602557547059598", "20735858 18 15357695289006441858", "21150785 3 15985104115800667278", "21365058 27 16200433567937444559", "22224240 67 17167861972244711746", "23035841 295 11743834751208180015", "23559900 14 18409164416499796593", "246663 6 9367347042157682812", "4325135 7 18272650151726507663", "5470011 282 12679459812263639752", "559249 180 12180139687209919505", "5758199 1 17749389270050231074", "59682541 35 18334860545089902922", "636775 72 18337954485560900165", "636775 8 14692279686872152461", "9953998 17 17676205792641627754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39398, 10, -2 }, { 308, 10, -1 }, { 158, 10, -2 }, { 75, 10, -2 }, { 4915, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 1637, 10, -2 }, { 221, 10, -2 }, { 9, 10, -2 }, { -13, 10, -2 }, { 17, 10, -2 }, { -3, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 781561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2347, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 28, 13, 9, 17, 25, 46, 30, 21, 16, 43, 45, 40, 36, 24, 15, 22, 32, 44, 29, 14, 34, 20, 41, 6, 19, 1, 27, 39, 7, 35, 8, 10, 37, 31, 38, 18, 23, 11, 3, 12, 33, 42, 26, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "11 -0.29", "12 -0.29", "13 0.42", "14 0.08", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.63", "3 -0.57", "36 0.15", "37 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 { "6", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 20 anion", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }