PC-Compounds ::= { { id { id cid 70632959 }, 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, 60, 61 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 26, 26 }, aid2 { 25, 9, 38, 10, 41, 18, 54, 24, 26, 24, 8, 9, 12, 27, 10, 13, 28, 11, 29, 11, 30, 31, 32, 14, 33, 34, 16, 35, 15, 36, 37, 17, 39, 40, 18, 42, 19, 43, 44, 20, 45, 22, 46, 47, 21, 48, 49, 23, 50, 51, 24, 52, 53, 25, 55, 56, 57, 58, 59, 60, 61 }, order { 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, 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 } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 9, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 10, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 7, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 11, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 16, bottom 20, below 45, parity any, type tetrahedral }, planar { left 13, ltop 8, lbottom 35, right 16, rtop 18, rbottom 42, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 1999, 10, -4 }, { 14507, 10, -4 }, { 48896, 10, -4 }, { 5834, 10, -3 }, { -80604, 10, -4 }, { -67998, 10, -4 }, { 17461, 10, -4 }, { 31201, 10, -4 }, { 16825, 10, -4 }, { 40213, 10, -4 }, { 30845, 10, -4 }, { 5967, 10, -4 }, { 36494, 10, -4 }, { -7492, 10, -4 }, { -18998, 10, -4 }, { 3974, 10, -3 }, { -32434, 10, -4 }, { 45095, 10, -4 }, { -43902, 10, -4 }, { 36746, 10, -4 }, { 21909, 10, -4 }, { -57434, 10, -4 }, { 1951, 10, -3 }, { -68975, 10, -4 }, { 4618, 10, -4 }, { -92527, 10, -4 }, { 17529, 10, -4 }, { 30513, 10, -4 }, { 9147, 10, -4 }, { 46435, 10, -4 }, { 33715, 10, -4 }, { 31142, 10, -4 }, { 5843, 10, -4 }, { 7403, 10, -4 }, { 37679, 10, -4 }, { -9298, 10, -4 }, { -7371, 10, -4 }, { 14515, 10, -4 }, { -19267, 10, -4 }, { -17269, 10, -4 }, { 54226, 10, -4 }, { 38612, 10, -4 }, { -3429, 10, -3 }, { -32103, 10, -4 }, { 45904, 10, -4 }, { -41933, 10, -4 }, { -44289, 10, -4 }, { 41304, 10, -4 }, { 3752, 10, -3 }, { 17117, 10, -4 }, { 17003, 10, -4 }, { -59328, 10, -4 }, { -57275, 10, -4 }, { 637, 10, -2 }, { 23871, 10, -4 }, { 24529, 10, -4 }, { -694, 10, -4 }, { 132, 10, -4 }, { -10103, 10, -3 }, { -93806, 10, -4 }, { -92171, 10, -4 } }, y { { 3925, 10, -3 }, { -37687, 10, -4 }, { -30522, 10, -4 }, { 22368, 10, -4 }, { -1475, 10, -4 }, { 8113, 10, -4 }, { -1697, 10, -3 }, { -14342, 10, -4 }, { -32273, 10, -4 }, { -25266, 10, -4 }, { -36359, 10, -4 }, { -10379, 10, -4 }, { -583, 10, -4 }, { -13595, 10, -4 }, { -6673, 10, -4 }, { 81, 10, -2 }, { -9625, 10, -4 }, { 21884, 10, -4 }, { -2417, 10, -4 }, { 32873, 10, -4 }, { 33179, 10, -4 }, { -4953, 10, -4 }, { 36091, 10, -4 }, { 1516, 10, -4 }, { 36017, 10, -4 }, { 3727, 10, -4 }, { -13342, 10, -4 }, { -1594, 10, -3 }, { -36097, 10, -4 }, { -21536, 10, -4 }, { -46287, 10, -4 }, { -36425, 10, -4 }, { -13515, 10, -4 }, { 495, 10, -4 }, { 2412, 10, -4 }, { -24401, 10, -4 }, { -10397, 10, -4 }, { -47375, 10, -4 }, { -10021, 10, -4 }, { 4159, 10, -4 }, { -3751, 10, -3 }, { 5142, 10, -4 }, { -20433, 10, -4 }, { -6429, 10, -4 }, { 23919, 10, -4 }, { 8376, 10, -4 }, { -5699, 10, -4 }, { 42615, 10, -4 }, { 31799, 10, -4 }, { 2372, 10, -3 }, { 40969, 10, -4 }, { -15742, 10, -4 }, { -1028, 10, -4 }, { 15805, 10, -4 }, { 45822, 10, -4 }, { 28556, 10, -4 }, { 43721, 10, -4 }, { 26296, 10, -4 }, { 64, 10, -3 }, { -348, 10, -4 }, { 1466, 10, -3 } }, z { { 27095, 10, -4 }, { -7216, 10, -4 }, { -4768, 10, -4 }, { -10685, 10, -4 }, { 26, 10, -2 }, { -14169, 10, -4 }, { 554, 10, -3 }, { -833, 10, -4 }, { 5738, 10, -4 }, { 5194, 10, -4 }, { 10245, 10, -4 }, { -1917, 10, -4 }, { 1741, 10, -4 }, { 4571, 10, -4 }, { -2757, 10, -4 }, { -7952, 10, -4 }, { 394, 10, -3 }, { -5341, 10, -4 }, { -3215, 10, -4 }, { -12069, 10, -4 }, { -8257, 10, -4 }, { 3424, 10, -4 }, { 6574, 10, -4 }, { -3913, 10, -4 }, { 9801, 10, -4 }, { -3371, 10, -4 }, { 15925, 10, -4 }, { -11693, 10, -4 }, { 12534, 10, -4 }, { 13415, 10, -4 }, { 6631, 10, -4 }, { 21208, 10, -4 }, { -12428, 10, -4 }, { -1945, 10, -4 }, { 1213, 10, -3 }, { 4486, 10, -4 }, { 15062, 10, -4 }, { -6383, 10, -4 }, { -13197, 10, -4 }, { -2875, 10, -4 }, { -606, 10, -4 }, { -18357, 10, -4 }, { 3899, 10, -4 }, { 14426, 10, -4 }, { 5393, 10, -4 }, { -3411, 10, -4 }, { -1368, 10, -3 }, { -9862, 10, -4 }, { -22976, 10, -4 }, { -11039, 10, -4 }, { -1423, 10, -3 }, { 3805, 10, -4 }, { 13655, 10, -4 }, { -5907, 10, -4 }, { 914, 10, -3 }, { 12744, 10, -4 }, { 4132, 10, -4 }, { 7534, 10, -4 }, { 2768, 10, -4 }, { -13445, 10, -4 }, { -3635, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435C5FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 34058, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50747, 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 { "10411042 1 17974284323209919274", "10675989 125 18340208617130370856", "10835480 77 18260268569009504891", "12769317 202 18336540633517537140", "13533116 47 18410572894873628677", "13692115 27 17909545057081134482", "13878862 14 18262498365315102877", "14931854 50 18269854141007916796", "15082195 135 18197476615003711943", "15322687 12 18267304407533285040", "15483637 11 17974002856216397653", "19427546 62 18334015020696512219", "20157964 124 18334858311992050591", "21344244 78 18267568135979370762", "23559900 14 18343009013701752259", "23845131 108 18115028640056631674", "255183 451 18127135165032250686", "397830 11 17895769499498097211", "4073 2 17968382333891632059", "44555599 121 18342182103901486833", "5047190 2 18198920131894584617", "5312510 48 18336548312993175245", "57676310 167 17629467864856077760", "60111433 81 17630027498197713992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50759, 10, -2 }, { 1828, 10, -2 }, { 589, 10, -2 }, { 134, 10, -2 }, { 5845, 10, -2 }, { 211, 10, -2 }, { -65, 10, -2 }, { 178, 10, -2 }, { 596, 10, -2 }, { -1097, 10, -2 }, { -187, 10, -2 }, { -48, 10, -2 }, { 154, 10, -2 }, { -135, 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 { 976149, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3102, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 121, 33, 15, 118, 126, 177, 180, 12, 66, 128, 75, 147, 9, 119, 31, 162, 152, 64, 49, 186, 87, 100, 10, 97, 129, 133, 77, 125, 114, 144, 167, 21, 54, 178, 26, 94, 11, 71, 182, 123, 161, 127, 59, 41, 74, 141, 14, 188, 158, 166, 32, 143, 134, 90, 106, 112, 98, 22, 187, 155, 88, 102, 122, 107, 40, 76, 172, 173, 83, 130, 185, 115, 93, 45, 171, 132, 111, 16, 79, 56, 109, 61, 135, 67, 82, 65, 42, 23, 81, 157, 103, 175, 57, 124, 62, 139, 38, 165, 189, 131, 151, 169, 55, 149, 108, 110, 96, 137, 159, 142, 163, 183, 20, 78, 116, 95, 44, 25, 145, 153, 5, 113, 181, 84, 136, 30, 50, 13, 140, 160, 91, 35, 19, 27, 80, 18, 184, 73, 148, 46, 70, 29, 17, 105, 53, 43, 86, 24, 138, 99, 69, 179, 120, 63, 34, 39, 156, 104, 176, 47, 85, 174, 164, 170, 58, 36, 6, 68, 51, 168, 7, 48, 117, 92, 28, 72, 101, 150, 52, 89, 2, 154, 60, 146, 37, 3, 8, 4 } } } } }, 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 -0.29", "10 0.28", "13 -0.29", "16 -0.29", "18 0.42", "2 -0.68", "22 0.06", "24 0.66", "25 0.29", "26 0.28", "3 -0.68", "35 0.15", "38 0.4", "4 -0.68", "41 0.4", "42 0.15", "5 -0.43", "54 0.4", "6 -0.57", "8 0.14", "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 { 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "3 12 14 15 hydrophobe", "3 17 19 22 hydrophobe", "5 7 8 9 10 11 rings" } } }, count { heavy-atom 26, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }