PC-Compounds ::= { { id { id cid 44494269 }, 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, 74 }, element { cl, cl, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40 }, aid2 { 33, 35, 41, 13, 19, 18, 21, 66, 32, 14, 16, 18, 15, 23, 25, 24, 32, 65, 32, 36, 70, 13, 14, 17, 42, 15, 43, 44, 45, 46, 47, 21, 22, 48, 49, 50, 51, 20, 20, 24, 26, 52, 53, 54, 55, 56, 27, 57, 58, 28, 59, 60, 61, 29, 62, 30, 31, 29, 63, 64, 33, 67, 34, 68, 35, 35, 69, 37, 38, 39, 71, 40, 72, 41, 73, 41, 74 }, order { single, 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, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 17, bottom 14, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 15, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 8, top 22, bottom 21, below 48, parity counterclockwise, 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, 74 }, conformers { { x { { 29413, 10, -4 }, { 18513, 10, -4 }, { -4369, 10, -4 }, { -9376, 10, -4 }, { 316, 10, -3 }, { -26367, 10, -4 }, { 16189, 10, -4 }, { 1849, 10, -4 }, { -17764, 10, -4 }, { -418, 10, -4 }, { -6283, 10, -4 }, { -6332, 10, -4 }, { -7749, 10, -4 }, { 5389, 10, -4 }, { -20125, 10, -4 }, { -4255, 10, -4 }, { -4309, 10, -4 }, { 4608, 10, -4 }, { 2375, 10, -4 }, { 9502, 10, -4 }, { -17941, 10, -4 }, { 4996, 10, -4 }, { -9665, 10, -4 }, { 6808, 10, -4 }, { -3044, 10, -3 }, { 21149, 10, -4 }, { -2505, 10, -4 }, { 18525, 10, -4 }, { 25683, 10, -4 }, { 8824, 10, -4 }, { -7208, 10, -4 }, { 4404, 10, -4 }, { 1545, 10, -3 }, { -581, 10, -4 }, { 10747, 10, -4 }, { -5797, 10, -4 }, { -17547, 10, -4 }, { 6433, 10, -4 }, { -17065, 10, -4 }, { 6914, 10, -4 }, { -4835, 10, -4 }, { -15582, 10, -4 }, { 1412, 10, -4 }, { 8846, 10, -4 }, { 14064, 10, -4 }, { -28433, 10, -4 }, { -23438, 10, -4 }, { -5705, 10, -4 }, { -2333, 10, -4 }, { -13216, 10, -4 }, { 4248, 10, -4 }, { -17548, 10, -4 }, { -22623, 10, -4 }, { 1377, 10, -4 }, { 15152, 10, -4 }, { 5619, 10, -4 }, { -15748, 10, -4 }, { -1794, 10, -4 }, { -28823, 10, -4 }, { -36435, 10, -4 }, { -36411, 10, -4 }, { 26754, 10, -4 }, { 22185, 10, -4 }, { 34712, 10, -4 }, { -1001, 10, -3 }, { -35018, 10, -4 }, { 12615, 10, -4 }, { -16018, 10, -4 }, { -4383, 10, -4 }, { -15557, 10, -4 }, { -2714, 10, -3 }, { 15951, 10, -4 }, { -2621, 10, -3 }, { 16429, 10, -4 } }, y { { 44539, 10, -4 }, { 53461, 10, -4 }, { -2521, 10, -3 }, { -827, 10, -3 }, { -17399, 10, -4 }, { 5554, 10, -4 }, { -24554, 10, -4 }, { 3744, 10, -4 }, { 1609, 10, -3 }, { -2177, 10, -3 }, { -22207, 10, -4 }, { 1564, 10, -3 }, { 4392, 10, -4 }, { 12971, 10, -4 }, { 6121, 10, -4 }, { 9801, 10, -4 }, { 2931, 10, -3 }, { -9981, 10, -4 }, { -1529, 10, -3 }, { -163, 10, -2 }, { 3616, 10, -4 }, { 8251, 10, -4 }, { 10513, 10, -4 }, { -22019, 10, -4 }, { 2121, 10, -3 }, { -24009, 10, -4 }, { 2126, 10, -3 }, { -29565, 10, -4 }, { -30548, 10, -4 }, { 27365, 10, -4 }, { 25115, 10, -4 }, { -2301, 10, -3 }, { 37327, 10, -4 }, { 35074, 10, -4 }, { 41181, 10, -4 }, { -22979, 10, -4 }, { -21968, 10, -4 }, { -24746, 10, -4 }, { -22724, 10, -4 }, { -25499, 10, -4 }, { -24488, 10, -4 }, { 16284, 10, -4 }, { 4395, 10, -4 }, { 2228, 10, -3 }, { 9092, 10, -4 }, { 9167, 10, -4 }, { -3369, 10, -4 }, { 2049, 10, -3 }, { 36954, 10, -4 }, { 3274, 10, -3 }, { 29258, 10, -4 }, { -7085, 10, -4 }, { 8593, 10, -4 }, { 14424, 10, -4 }, { 11587, 10, -4 }, { -1988, 10, -4 }, { 4307, 10, -4 }, { 389, 10, -3 }, { 29276, 10, -4 }, { 25589, 10, -4 }, { 13365, 10, -4 }, { -24999, 10, -4 }, { -35258, 10, -4 }, { -36574, 10, -4 }, { -1858, 10, -3 }, { 1694, 10, -4 }, { 24167, 10, -4 }, { 20435, 10, -4 }, { 37952, 10, -4 }, { -20955, 10, -4 }, { -20578, 10, -4 }, { -25609, 10, -4 }, { -21933, 10, -4 }, { -2687, 10, -3 } }, z { { 15505, 10, -4 }, { 44639, 10, -4 }, { 77238, 10, -4 }, { -23456, 10, -4 }, { -5786, 10, -3 }, { -51277, 10, -4 }, { 1588, 10, -3 }, { -48034, 10, -4 }, { 2312, 10, -4 }, { -404, 10, -4 }, { 21911, 10, -4 }, { -27381, 10, -4 }, { -16806, 10, -4 }, { -37111, 10, -4 }, { -8, 10, -1 }, { -59816, 10, -4 }, { -20739, 10, -4 }, { -48145, 10, -4 }, { -2377, 10, -3 }, { -35743, 10, -4 }, { -62581, 10, -4 }, { -71817, 10, -4 }, { 1318, 10, -3 }, { -12362, 10, -4 }, { 7593, 10, -4 }, { -36312, 10, -4 }, { 2092, 10, -3 }, { -12905, 10, -4 }, { -24847, 10, -4 }, { 15541, 10, -4 }, { 33474, 10, -4 }, { 12839, 10, -4 }, { 22713, 10, -4 }, { 40647, 10, -4 }, { 35266, 10, -4 }, { 3603, 10, -3 }, { 4348, 10, -3 }, { 42502, 10, -4 }, { 574, 10, -2 }, { 56422, 10, -4 }, { 63872, 10, -4 }, { -33161, 10, -4 }, { -10769, 10, -4 }, { -41775, 10, -4 }, { -31653, 10, -4 }, { -14519, 10, -4 }, { -3611, 10, -4 }, { -57808, 10, -4 }, { -2835, 10, -3 }, { -1544, 10, -3 }, { -13965, 10, -4 }, { -64769, 10, -4 }, { -71146, 10, -4 }, { -80119, 10, -4 }, { -69415, 10, -4 }, { -75595, 10, -4 }, { 19888, 10, -4 }, { 9499, 10, -4 }, { 14814, 10, -4 }, { -473, 10, -4 }, { 12386, 10, -4 }, { -4557, 10, -3 }, { -4422, 10, -4 }, { -25272, 10, -4 }, { -1233, 10, -4 }, { -5347, 10, -3 }, { 5878, 10, -4 }, { 37786, 10, -4 }, { 50417, 10, -4 }, { 17931, 10, -4 }, { 3856, 10, -3 }, { 37462, 10, -4 }, { 63203, 10, -4 }, { 61477, 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 "02A6EDBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1403908, 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 { 55871, 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 { "11445158 3 15601635107560833134", "11578080 2 15729172855265824475", "12107698 1 15599947318251438967", "12166972 35 15601916603474557075", "13560911 43 15743784329780101717", "14068700 675 15606703898850952625", "14117953 113 15249794770811433998", "14415361 192 14519917877221234545", "14849402 71 15812182792023037442", "15001296 14 15528733178248925491", "15021287 119 15672287508147079055", "15439362 3 15665534337641634536", "15444296 7 15244723848822169818", "17627616 140 15739281962877008528", "18336668 15 15461178041461482275", "20642791 178 15603044779666756167", "20764821 26 15316219605429410772", "22899556 105 14517958904147405246", "244849 19 15875535458478785773", "338550 245 15241905774723716463", "463206 1 15315937035209905831", "469060 322 15748289020445438171", "5081480 168 14946637278861525786" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 79683, 10, -2 }, { 1517, 10, -2 }, { 651, 10, -2 }, { 244, 10, -2 }, { 388, 10, -2 }, { 545, 10, -2 }, { -11, 10, -2 }, { -548, 10, -2 }, { -209, 10, -2 }, { -1193, 10, -2 }, { 425, 10, -2 }, { 38, 10, -2 }, { 86, 10, -2 }, { -491, 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 { 1683062, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4476, 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, 16, 18, 13, 30, 8, 6, 2, 27, 29, 15, 5, 28, 11, 32, 31, 19, 24, 23, 26, 17, 9, 12, 10, 14, 20, 22, 7, 33, 21, 4, 25, 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 { "51", "1 -0.18", "10 -0.55", "11 -0.55", "13 0.28", "14 0.3", "15 0.27", "16 0.3", "18 0.54", "19 0.08", "2 -0.18", "20 0.09", "21 0.28", "23 0.41", "24 0.12", "25 0.27", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.19", "30 -0.15", "31 -0.15", "32 0.69", "33 0.18", "34 -0.15", "35 0.18", "36 0.12", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.36", "40 -0.15", "41 0.19", "5 -0.57", "6 -0.68", "62 0.15", "63 0.15", "64 0.15", "65 0.37", "66 0.4", "67 0.15", "68 0.15", "69 0.15", "7 -0.57", "70 0.37", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "8 -0.66", "9 -0.81" } }, { 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 { "11", "1 10 donor", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 9 cation", "6 19 20 24 26 28 29 rings", "6 27 30 31 33 34 35 rings", "6 36 37 38 39 40 41 rings" } } }, count { heavy-atom 41, 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 } } }