PC-Compounds ::= { { id { id cid 44484769 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { cl, s, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, 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, 2, 2, 3, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 35, 6, 7, 10, 27, 14, 20, 19, 22, 60, 34, 15, 17, 19, 16, 24, 28, 34, 63, 34, 36, 66, 14, 15, 18, 39, 16, 40, 41, 42, 43, 44, 22, 23, 45, 46, 47, 48, 21, 21, 26, 25, 49, 50, 51, 52, 53, 54, 55, 56, 28, 57, 29, 58, 30, 31, 29, 59, 32, 61, 33, 62, 35, 64, 35, 65, 37, 38, 67, 68, 69, 70, 71, 72, 73 }, order { single, double, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 18, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 16, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 22, bottom 23, below 45, parity clockwise, type tetrahedral } }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 2126, 10, -4 }, { -6978, 10, -4 }, { -3341, 10, -4 }, { -13977, 10, -4 }, { -10528, 10, -4 }, { -18475, 10, -4 }, { -7143, 10, -4 }, { 859, 10, -4 }, { 4518, 10, -4 }, { 73, 10, -2 }, { -282, 10, -4 }, { 1089, 10, -4 }, { 15213, 10, -4 }, { 9584, 10, -4 }, { 1678, 10, -3 }, { 7971, 10, -4 }, { 269, 10, -3 }, { 7497, 10, -4 }, { -4431, 10, -4 }, { -2354, 10, -4 }, { -2546, 10, -4 }, { -10953, 10, -4 }, { 4299, 10, -4 }, { 20363, 10, -4 }, { -1918, 10, -4 }, { -1665, 10, -4 }, { -4412, 10, -4 }, { -985, 10, -4 }, { -889, 10, -4 }, { 2125, 10, -4 }, { -8928, 10, -4 }, { 4147, 10, -4 }, { -6906, 10, -4 }, { 577, 10, -4 }, { -369, 10, -4 }, { 1997, 10, -4 }, { 9866, 10, -4 }, { -11918, 10, -4 }, { 254, 10, -2 }, { 16845, 10, -4 }, { 20961, 10, -4 }, { 24285, 10, -4 }, { -105, 10, -3 }, { 16402, 10, -4 }, { 10461, 10, -4 }, { -3256, 10, -4 }, { 905, 10, -3 }, { 10941, 10, -4 }, { -18926, 10, -4 }, { -13811, 10, -4 }, { 13736, 10, -4 }, { 4507, 10, -4 }, { -3762, 10, -4 }, { 19719, 10, -4 }, { 28015, 10, -4 }, { 23495, 10, -4 }, { -2173, 10, -4 }, { -1768, 10, -4 }, { -309, 10, -4 }, { -19338, 10, -4 }, { 5763, 10, -4 }, { -14005, 10, -4 }, { -419, 10, -4 }, { 9267, 10, -4 }, { -10469, 10, -4 }, { 43, 10, -4 }, { 7369, 10, -4 }, { 4946, 10, -4 }, { 19918, 10, -4 }, { 10894, 10, -4 }, { -17415, 10, -4 }, { -1781, 10, -3 }, { -11342, 10, -4 } }, y { { 21144, 10, -4 }, { 18827, 10, -4 }, { -9894, 10, -4 }, { -33261, 10, -4 }, { -66493, 10, -4 }, { 10287, 10, -4 }, { 32508, 10, -4 }, { 33265, 10, -4 }, { -35648, 10, -4 }, { 10804, 10, -4 }, { 9992, 10, -4 }, { 24297, 10, -4 }, { -24426, 10, -4 }, { -10023, 10, -4 }, { -30285, 10, -4 }, { -3857, 10, -4 }, { -5012, 10, -3 }, { -33787, 10, -4 }, { -28372, 10, -4 }, { -5073, 10, -4 }, { -13852, 10, -4 }, { -53468, 10, -4 }, { -56338, 10, -4 }, { 17351, 10, -4 }, { -88, 10, -2 }, { 873, 10, -3 }, { 19479, 10, -4 }, { 4966, 10, -4 }, { 1372, 10, -3 }, { 30411, 10, -4 }, { 9064, 10, -4 }, { 30926, 10, -4 }, { 9578, 10, -4 }, { 23428, 10, -4 }, { 20509, 10, -4 }, { 36852, 10, -4 }, { 35133, 10, -4 }, { 42425, 10, -4 }, { -23655, 10, -4 }, { -3916, 10, -4 }, { -2264, 10, -3 }, { -38287, 10, -4 }, { -7759, 10, -4 }, { -6603, 10, -4 }, { -5436, 10, -3 }, { -33377, 10, -4 }, { -3091, 10, -3 }, { -44126, 10, -4 }, { -53421, 10, -4 }, { -46516, 10, -4 }, { -53204, 10, -4 }, { -67266, 10, -4 }, { -53853, 10, -4 }, { 2812, 10, -3 }, { 13413, 10, -4 }, { 15514, 10, -4 }, { -15586, 10, -4 }, { 15669, 10, -4 }, { 24479, 10, -4 }, { -68272, 10, -4 }, { 38609, 10, -4 }, { 438, 10, -4 }, { 3035, 10, -4 }, { 395, 10, -2 }, { 1385, 10, -4 }, { 1576, 10, -3 }, { 43981, 10, -4 }, { 28031, 10, -4 }, { 31294, 10, -4 }, { 4468, 10, -3 }, { 43962, 10, -4 }, { 35559, 10, -4 }, { 52049, 10, -4 } }, z { { 91068, 10, -4 }, { 28958, 10, -4 }, { 4485, 10, -4 }, { -23494, 10, -4 }, { 3058, 10, -4 }, { 26604, 10, -4 }, { 24119, 10, -4 }, { -44071, 10, -4 }, { -9453, 10, -4 }, { 2338, 10, -3 }, { -47256, 10, -4 }, { -65375, 10, -4 }, { 10999, 10, -4 }, { 10735, 10, -4 }, { -3274, 10, -4 }, { 2462, 10, -3 }, { -8652, 10, -4 }, { 20336, 10, -4 }, { -17422, 10, -4 }, { -8285, 10, -4 }, { -19118, 10, -4 }, { -2662, 10, -4 }, { -22465, 10, -4 }, { 2627, 10, -3 }, { -32153, 10, -4 }, { -10406, 10, -4 }, { 4647, 10, -3 }, { -34256, 10, -4 }, { -234, 10, -2 }, { 52158, 10, -4 }, { 54575, 10, -4 }, { 65949, 10, -4 }, { 68366, 10, -4 }, { -51426, 10, -4 }, { 74053, 10, -4 }, { -72465, 10, -4 }, { -85399, 10, -4 }, { -75169, 10, -4 }, { 15063, 10, -4 }, { 514, 10, -3 }, { -9928, 10, -4 }, { -3051, 10, -4 }, { 29441, 10, -4 }, { 31073, 10, -4 }, { -2179, 10, -4 }, { 1848, 10, -3 }, { 30791, 10, -4 }, { 19374, 10, -4 }, { -10162, 10, -4 }, { 5259, 10, -4 }, { -27071, 10, -4 }, { -21664, 10, -4 }, { -29419, 10, -4 }, { 24481, 10, -4 }, { 19505, 10, -4 }, { 36583, 10, -4 }, { -40655, 10, -4 }, { -207, 10, -3 }, { -24242, 10, -4 }, { 6771, 10, -4 }, { 4603, 10, -3 }, { 50357, 10, -4 }, { -54673, 10, -4 }, { 70242, 10, -4 }, { 74558, 10, -4 }, { -70776, 10, -4 }, { -66094, 10, -4 }, { -92139, 10, -4 }, { -83339, 10, -4 }, { -90659, 10, -4 }, { -65819, 10, -4 }, { -81352, 10, -4 }, { -80358, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6C8A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1055034, 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 { 60966, 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 { "10675989 125 15968126500368176869", "11763715 3 15441218727257762522", "12013929 112 16536429980996742144", "12107183 9 15167032228559903617", "12522641 33 15530420860057836172", "13165053 371 15321012153081739085", "13248334 5 15391378715384843127", "13540713 4 16610740529450985526", "14150023 79 15460334664419013748", "14294032 229 15601638538654166782", "15230672 131 15671723505800447803", "15320294 125 14734401856471955953", "15324884 4 17185244090763869823", "15351339 4 15179708584386111389", "15439362 3 15748005410727237946", "15890870 6 15601916603432982597", "17899979 129 15824006957121708092", "17980427 26 14956769317314413334", "20505436 4 15161127791269089977", "20554085 129 14672481935798954225", "21033648 29 16247912648872506468", "21133410 38 15972073824849118141", "21639891 77 15599958575598091867", "23522609 53 15586451921460298688", "23569943 247 15259709269676967952", "23729398 52 15824294930347202135", "4058900 60 15965307417232119909", "508706 21 15815566152753048210", "5109719 28 15964744415823579333", "513202 73 15593202024758382211", "563151 97 15168720026095242214", "6695519 79 17044221889822627351", "6700243 42 17037198347051775720", "9849439 229 15889025473697654268", "9896288 288 15809088801058404671", "9981440 41 15957989037767669143" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7326, 10, -1 }, { 1956, 10, -2 }, { 872, 10, -2 }, { 126, 10, -2 }, { 423, 10, -2 }, { 1407, 10, -2 }, { 18, 10, -2 }, { -412, 10, -1 }, { -41, 10, -2 }, { -106, 10, -1 }, { -106, 10, -2 }, { 31, 10, -2 }, { 36, 10, -2 }, { 44, 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 { 1507594, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 136, 139, 130, 53, 102, 18, 76, 132, 128, 133, 98, 92, 106, 120, 144, 11, 71, 125, 115, 100, 131, 124, 112, 22, 123, 145, 56, 57, 24, 68, 28, 110, 94, 109, 38, 79, 54, 111, 33, 48, 129, 61, 37, 36, 99, 77, 122, 44, 84, 143, 46, 135, 39, 45, 134, 97, 8, 52, 89, 35, 43, 26, 66, 9, 13, 93, 49, 62, 81, 32, 104, 121, 27, 65, 34, 20, 101, 146, 113, 12, 55, 91, 74, 105, 138, 40, 72, 59, 69, 140, 80, 126, 41, 86, 85, 137, 50, 2, 116, 51, 118, 103, 119, 10, 70, 88, 142, 42, 30, 14, 60, 83, 73, 17, 87, 63, 29, 78, 67, 127, 6, 108, 96, 141, 82, 7, 5, 64, 31, 25, 19, 95, 47, 58, 4, 117, 114, 16, 21, 23, 75, 15, 107, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 -0.85", "11 -0.55", "12 -0.73", "14 0.28", "15 0.3", "16 0.36", "17 0.3", "19 0.54", "2 1.45", "20 0.08", "21 0.09", "22 0.28", "24 0.36", "25 -0.15", "26 -0.15", "27 -0.01", "28 0.12", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.69", "35 0.18", "36 0.3", "4 -0.57", "5 -0.68", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.4", "61 0.15", "62 0.15", "63 0.37", "64 0.15", "65 0.15", "66 0.37", "7 -0.65", "8 -0.57", "9 -0.66" } }, { 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 { 11, 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 { "12", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 36 37 38 hydrophobe", "6 20 21 25 26 28 29 rings", "6 27 30 31 32 33 35 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }