PC-Compounds ::= { { id { id cid 60186867 }, 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 }, element { s, f, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39 }, aid2 { 3, 4, 8, 24, 40, 21, 55, 22, 27, 37, 13, 14, 15, 18, 22, 17, 20, 48, 22, 31, 54, 13, 14, 15, 16, 41, 42, 43, 44, 45, 46, 17, 19, 18, 21, 47, 20, 23, 25, 49, 50, 26, 51, 28, 29, 27, 52, 27, 53, 30, 56, 32, 57, 33, 34, 35, 36, 33, 58, 59, 60, 61, 62, 38, 63, 39, 64, 65, 66, 67, 40, 68, 40, 69 }, order { double, double, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 9, top 21, bottom 17, below 47, 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 }, conformers { { x { { 22413, 10, -4 }, { -76063, 10, -4 }, { 11696, 10, -4 }, { 36095, 10, -4 }, { -1974, 10, -3 }, { -31129, 10, -4 }, { 51252, 10, -4 }, { 18316, 10, -4 }, { -17182, 10, -4 }, { 5802, 10, -4 }, { -38482, 10, -4 }, { 5843, 10, -4 }, { 5604, 10, -4 }, { 17028, 10, -4 }, { -6807, 10, -4 }, { 9809, 10, -4 }, { 6, 10, -3 }, { -14335, 10, -4 }, { 21939, 10, -4 }, { 19112, 10, -4 }, { -17935, 10, -4 }, { -29199, 10, -4 }, { 35049, 10, -4 }, { 22116, 10, -4 }, { 28728, 10, -4 }, { 44753, 10, -4 }, { 41624, 10, -4 }, { 31971, 10, -4 }, { 12024, 10, -4 }, { 31733, 10, -4 }, { -48085, 10, -4 }, { 11788, 10, -4 }, { 2164, 10, -3 }, { 42265, 10, -4 }, { -48958, 10, -4 }, { -56663, 10, -4 }, { 47423, 10, -4 }, { -58409, 10, -4 }, { -66112, 10, -4 }, { -66985, 10, -4 }, { -2793, 10, -4 }, { 6704, 10, -4 }, { 26321, 10, -4 }, { 13885, 10, -4 }, { -10316, 10, -4 }, { -4882, 10, -4 }, { -20123, 10, -4 }, { 1017, 10, -4 }, { -10177, 10, -4 }, { -27368, 10, -4 }, { 37778, 10, -4 }, { 25658, 10, -4 }, { 54829, 10, -4 }, { -38335, 10, -4 }, { -2207, 10, -3 }, { 39821, 10, -4 }, { 4212, 10, -4 }, { 3924, 10, -4 }, { 21331, 10, -4 }, { 39343, 10, -4 }, { 51866, 10, -4 }, { 43868, 10, -4 }, { -42412, 10, -4 }, { -56087, 10, -4 }, { 56288, 10, -4 }, { 44368, 10, -4 }, { 39803, 10, -4 }, { -59062, 10, -4 }, { -72792, 10, -4 } }, y { { 30517, 10, -4 }, { 16124, 10, -4 }, { 36432, 10, -4 }, { 3092, 10, -3 }, { -47827, 10, -4 }, { 6339, 10, -4 }, { -39533, 10, -4 }, { 14476, 10, -4 }, { -11579, 10, -4 }, { -34359, 10, -4 }, { -9948, 10, -4 }, { -3345, 10, -4 }, { 10033, 10, -4 }, { 3034, 10, -4 }, { -6374, 10, -4 }, { -15588, 10, -4 }, { -2478, 10, -3 }, { -24576, 10, -4 }, { -19463, 10, -4 }, { -31388, 10, -4 }, { -36337, 10, -4 }, { -4179, 10, -4 }, { -14324, 10, -4 }, { 37961, 10, -4 }, { -38353, 10, -4 }, { -21199, 10, -4 }, { -33041, 10, -4 }, { 34791, 10, -4 }, { 47007, 10, -4 }, { 40668, 10, -4 }, { -3286, 10, -4 }, { 52887, 10, -4 }, { 49715, 10, -4 }, { 37278, 10, -4 }, { 10634, 10, -4 }, { -10648, 10, -4 }, { -51615, 10, -4 }, { 1719, 10, -3 }, { -4091, 10, -4 }, { 9829, 10, -4 }, { 16667, 10, -4 }, { 94, 10, -2 }, { -2588, 10, -4 }, { 6537, 10, -4 }, { 2553, 10, -4 }, { -14069, 10, -4 }, { -25126, 10, -4 }, { -42394, 10, -4 }, { -38361, 10, -4 }, { -34462, 10, -4 }, { -506, 10, -3 }, { -47488, 10, -4 }, { -17148, 10, -4 }, { -2004, 10, -3 }, { -55167, 10, -4 }, { 27702, 10, -4 }, { 49633, 10, -4 }, { 59922, 10, -4 }, { 54345, 10, -4 }, { 28376, 10, -4 }, { 35339, 10, -4 }, { 45523, 10, -4 }, { 16898, 10, -4 }, { -21498, 10, -4 }, { -55439, 10, -4 }, { -59297, 10, -4 }, { -49817, 10, -4 }, { 2803, 10, -3 }, { -9818, 10, -4 } }, z { { -19235, 10, -4 }, { 26117, 10, -4 }, { -27012, 10, -4 }, { -24026, 10, -4 }, { -9561, 10, -4 }, { -20082, 10, -4 }, { 20502, 10, -4 }, { -15239, 10, -4 }, { -1538, 10, -3 }, { 3309, 10, -4 }, { -5256, 10, -4 }, { -16373, 10, -4 }, { -855, 10, -3 }, { -24914, 10, -4 }, { -24554, 10, -4 }, { -7649, 10, -4 }, { -4569, 10, -4 }, { -8568, 10, -4 }, { -1437, 10, -4 }, { 5373, 10, -4 }, { -17626, 10, -4 }, { -13934, 10, -4 }, { -625, 10, -4 }, { -3211, 10, -4 }, { 12798, 10, -4 }, { 6768, 10, -4 }, { 13365, 10, -4 }, { 6139, 10, -4 }, { 87, 10, -4 }, { 18787, 10, -4 }, { 2761, 10, -4 }, { 12735, 10, -4 }, { 22087, 10, -4 }, { 28788, 10, -4 }, { 2477, 10, -4 }, { 10933, 10, -4 }, { 27037, 10, -4 }, { 10368, 10, -4 }, { 18826, 10, -4 }, { 18543, 10, -4 }, { -1089, 10, -3 }, { 2318, 10, -4 }, { -2609, 10, -3 }, { -34819, 10, -4 }, { -29832, 10, -4 }, { -3213, 10, -3 }, { 716, 10, -4 }, { 7146, 10, -4 }, { -25093, 10, -4 }, { -22869, 10, -4 }, { -5583, 10, -4 }, { 17738, 10, -4 }, { 7328, 10, -4 }, { -4173, 10, -4 }, { -15497, 10, -4 }, { 3616, 10, -4 }, { -6983, 10, -4 }, { 15309, 10, -4 }, { 31914, 10, -4 }, { 34447, 10, -4 }, { 23885, 10, -4 }, { 35819, 10, -4 }, { -3455, 10, -4 }, { 11247, 10, -4 }, { 32204, 10, -4 }, { 19851, 10, -4 }, { 34698, 10, -4 }, { 102, 10, -2 }, { 25192, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039660F300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1045847, 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 { 76326, 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 { "10439779 11 18198070183794394817", "11028528 32 18051969526246356765", "11070050 100 18192159397797970533", "11331351 85 18124597474893907990", "11477941 20 10942108388679014786", "12788726 201 18194677065457980398", "13008946 282 18413107260934345625", "14739800 52 18057040426992970759", "14955137 171 18265343815076625975", "15347590 135 17823126840662417962", "15475509 84 18121217580465878780", "16096371 109 18263358265128803665", "16989378 47 11098122345350387873", "21591340 35 18269563904039199248", "21796203 349 18189910728963040731", "3552219 110 18117849802895232310", "376196 1 17700429249055953212", "44802255 64 12965119568367884818", "4616759 239 17033002254045403850", "508180 173 18126034717274702652", "5252454 2 18265062512304451605", "6703917 75 17393915141422489524", "79837 15 17398939965812451986" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77049, 10, -2 }, { 1284, 10, -2 }, { 886, 10, -2 }, { 301, 10, -2 }, { 2658, 10, -2 }, { 307, 10, -2 }, { -3, 10, -2 }, { 32, 10, -2 }, { -1268, 10, -2 }, { -1473, 10, -2 }, { -494, 10, -2 }, { -104, 10, -2 }, { 119, 10, -2 }, { -403, 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 { 1679115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 69, 107, 17, 60, 88, 101, 99, 45, 115, 6, 75, 93, 91, 49, 80, 50, 109, 42, 56, 58, 30, 114, 37, 110, 103, 36, 84, 62, 79, 97, 9, 23, 16, 39, 22, 89, 113, 35, 59, 87, 53, 66, 90, 95, 55, 76, 7, 73, 85, 68, 100, 47, 86, 98, 105, 82, 19, 11, 106, 112, 57, 92, 83, 48, 111, 46, 21, 32, 25, 74, 27, 12, 51, 102, 94, 72, 28, 65, 41, 40, 38, 2, 26, 104, 96, 34, 44, 70, 4, 5, 108, 78, 67, 20, 33, 18, 64, 8, 52, 31, 29, 61, 43, 54, 13, 63, 71, 77, 10, 14, 81, 24, 3, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 1.45", "10 0.03", "11 -0.55", "12 0.16", "13 0.31", "14 0.31", "15 0.3", "16 -0.16", "17 -0.33", "18 0.48", "2 -0.19", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 -0.01", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.14", "31 0.12", "32 -0.15", "33 -0.15", "34 0.14", "35 -0.15", "36 -0.15", "37 0.28", "38 -0.15", "39 -0.15", "4 -0.65", "40 0.19", "48 0.27", "5 -0.68", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.36", "8 -0.75", "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 { 82, 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 { "15", "1 10 cation", "1 10 donor", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "4 8 12 13 14 rings", "5 10 16 17 19 20 rings", "6 19 20 23 25 26 27 rings", "6 24 28 29 30 32 33 rings", "6 31 35 36 38 39 40 rings", "6 9 12 15 16 17 18 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }