PC-Compounds ::= { { id { id cid 5280363 }, 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, 56, 57, 58, 59 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 35, 9, 36, 15, 49, 25, 59, 25, 7, 8, 11, 26, 9, 12, 27, 10, 28, 10, 29, 30, 31, 13, 32, 33, 14, 34, 16, 37, 15, 38, 17, 39, 19, 40, 18, 41, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 23, 50, 51, 24, 52, 53, 25, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 17, bottom 14, below 39, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 34, right 14, rtop 38, rbottom 15, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 37, right 16, rtop 19, rbottom 40, 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, 55, 56, 57, 58, 59 }, conformers { { x { { -40152, 10, -4 }, { -42614, 10, -4 }, { 6184, 10, -4 }, { 28155, 10, -4 }, { 6127, 10, -4 }, { -21011, 10, -4 }, { -22198, 10, -4 }, { -35568, 10, -4 }, { -35163, 10, -4 }, { -43281, 10, -4 }, { -1168, 10, -3 }, { -10412, 10, -4 }, { -10382, 10, -4 }, { -2942, 10, -4 }, { 891, 10, -3 }, { -1871, 10, -4 }, { 21794, 10, -4 }, { 25448, 10, -4 }, { 8068, 10, -4 }, { 37863, 10, -4 }, { 6129, 10, -4 }, { 41954, 10, -4 }, { 16367, 10, -4 }, { 54243, 10, -4 }, { 16031, 10, -4 }, { -17467, 10, -4 }, { -23592, 10, -4 }, { -3697, 10, -3 }, { -33239, 10, -4 }, { -43391, 10, -4 }, { -53622, 10, -4 }, { -14916, 10, -4 }, { -1737, 10, -4 }, { -7843, 10, -4 }, { -49521, 10, -4 }, { -50776, 10, -4 }, { -17251, 10, -4 }, { -548, 10, -3 }, { 10615, 10, -4 }, { -21, 10, -2 }, { 20756, 10, -4 }, { 30033, 10, -4 }, { 27107, 10, -4 }, { 17137, 10, -4 }, { 18069, 10, -4 }, { 8054, 10, -4 }, { 35967, 10, -4 }, { 46226, 10, -4 }, { -1702, 10, -4 }, { -397, 10, -3 }, { 6707, 10, -4 }, { 33677, 10, -4 }, { 44062, 10, -4 }, { 14599, 10, -4 }, { 264, 10, -2 }, { 62782, 10, -4 }, { 52333, 10, -4 }, { 57006, 10, -4 }, { 27923, 10, -4 } }, y { { -4171, 10, -4 }, { 2232, 10, -3 }, { 44487, 10, -4 }, { -17116, 10, -4 }, { -13725, 10, -4 }, { -4871, 10, -4 }, { 10027, 10, -4 }, { -8768, 10, -4 }, { 10722, 10, -4 }, { -1864, 10, -4 }, { -7495, 10, -4 }, { 15327, 10, -4 }, { -21758, 10, -4 }, { 25646, 10, -4 }, { 30958, 10, -4 }, { -31028, 10, -4 }, { 30979, 10, -4 }, { 1716, 10, -3 }, { -2844, 10, -3 }, { 17288, 10, -4 }, { -37378, 10, -4 }, { 3406, 10, -4 }, { -3493, 10, -3 }, { 4105, 10, -4 }, { -20881, 10, -4 }, { -10512, 10, -4 }, { 15905, 10, -4 }, { -19625, 10, -4 }, { 11126, 10, -4 }, { -8449, 10, -4 }, { 403, 10, -4 }, { -1619, 10, -4 }, { -347, 10, -3 }, { 10412, 10, -4 }, { -6649, 10, -4 }, { 22256, 10, -4 }, { -24809, 10, -4 }, { 30642, 10, -4 }, { 25285, 10, -4 }, { -41001, 10, -4 }, { 3808, 10, -3 }, { 34859, 10, -4 }, { 10293, 10, -4 }, { 1307, 10, -3 }, { -30291, 10, -4 }, { -17969, 10, -4 }, { 23805, 10, -4 }, { 21731, 10, -4 }, { 44451, 10, -4 }, { -358, 10, -2 }, { -47913, 10, -4 }, { -1134, 10, -4 }, { -3106, 10, -4 }, { -41866, 10, -4 }, { -36868, 10, -4 }, { 8329, 10, -4 }, { 10303, 10, -4 }, { -5916, 10, -4 }, { -8071, 10, -4 } }, z { { 19909, 10, -4 }, { -3959, 10, -4 }, { -1371, 10, -3 }, { -28673, 10, -4 }, { -24422, 10, -4 }, { 4504, 10, -4 }, { 836, 10, -4 }, { 7251, 10, -4 }, { -7458, 10, -4 }, { -3993, 10, -4 }, { 16266, 10, -4 }, { -6634, 10, -4 }, { 20833, 10, -4 }, { -2443, 10, -4 }, { -10006, 10, -4 }, { 16179, 10, -4 }, { -1667, 10, -4 }, { 3836, 10, -4 }, { 5233, 10, -4 }, { 12815, 10, -4 }, { -7094, 10, -4 }, { 17755, 10, -4 }, { -18221, 10, -4 }, { 26695, 10, -4 }, { -23834, 10, -4 }, { -4249, 10, -4 }, { 10027, 10, -4 }, { 6943, 10, -4 }, { -18245, 10, -4 }, { -12763, 10, -4 }, { -1205, 10, -4 }, { 24967, 10, -4 }, { 14007, 10, -4 }, { -15988, 10, -4 }, { 20697, 10, -4 }, { -9246, 10, -4 }, { 28706, 10, -4 }, { 6877, 10, -4 }, { -19233, 10, -4 }, { 20489, 10, -4 }, { 665, 10, -3 }, { -7794, 10, -4 }, { -4558, 10, -4 }, { 9686, 10, -4 }, { 9359, 10, -4 }, { 2111, 10, -4 }, { 21434, 10, -4 }, { 7272, 10, -4 }, { -19406, 10, -4 }, { -11096, 10, -4 }, { -4082, 10, -4 }, { 23326, 10, -4 }, { 9195, 10, -4 }, { -26511, 10, -4 }, { -14248, 10, -4 }, { 21303, 10, -4 }, { 35514, 10, -4 }, { 3012, 10, -3 }, { -32463, 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 "0050926B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 307, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66031, 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 { "12539773 59 16180210559652496130", "12788726 201 17048798314240247638", "13402501 40 18340774741538513494", "17921350 177 18046360883574662068", "20531524 4 18262248715745426486", "22113638 7 18190162650559431704", "23598288 3 17547292662985058940", "238918 7 18342727495521653858", "3493558 16 17771320240204279678" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 77, 10, -1 }, { 535, 10, -2 }, { 266, 10, -2 }, { 203, 10, -2 }, { 32, 10, -2 }, { 66, 10, -2 }, { -351, 10, -2 }, { -496, 10, -2 }, { 225, 10, -2 }, { 276, 10, -2 }, { 233, 10, -2 }, { 22, 10, -1 }, { 194, 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 { 945478, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2925, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 118, 101, 68, 16, 63, 61, 5, 31, 78, 123, 104, 89, 99, 109, 10, 48, 105, 108, 79, 117, 8, 94, 17, 53, 115, 19, 38, 74, 58, 85, 22, 59, 97, 93, 20, 7, 76, 70, 9, 86, 39, 25, 125, 27, 80, 33, 119, 72, 90, 43, 29, 111, 66, 71, 45, 41, 92, 24, 107, 34, 37, 103, 124, 75, 121, 95, 55, 65, 91, 113, 77, 35, 112, 47, 40, 42, 82, 67, 2, 122, 110, 44, 60, 120, 14, 126, 12, 64, 57, 54, 88, 32, 21, 127, 106, 96, 26, 49, 102, 11, 56, 114, 69, 52, 50, 4, 36, 28, 23, 98, 46, 73, 116, 3, 15, 62, 6, 81, 87, 100, 13, 83, 51, 18, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.29", "15 0.42", "16 -0.29", "19 0.14", "2 -0.68", "23 0.06", "25 0.66", "3 -0.68", "34 0.15", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "4 -0.65", "40 0.15", "49 0.4", "5 -0.57", "59 0.5", "7 0.14", "8 0.28", "9 0.28" } }, { 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 { 13, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 16 19 21 23 hydrophobe", "4 17 18 20 22 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }