PC-Compounds ::= { { id { id cid 4431 }, 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 }, element { o, o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 16, 29, 18, 19, 7, 8, 11, 9, 10, 14, 15, 18, 19, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 12, 38, 39, 13, 40, 41, 15, 42, 43, 16, 17, 44, 45, 22, 23, 46, 20, 21, 21, 25, 26, 24, 47, 24, 48, 49, 27, 50, 28, 51, 28, 52, 53, 54, 55, 56 }, order { single, single, double, 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, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 53036, 10, -4 }, { -2824, 10, -3 }, { -57724, 10, -4 }, { 923, 10, -3 }, { 35878, 10, -4 }, { -41188, 10, -4 }, { 15147, 10, -4 }, { 19631, 10, -4 }, { 25894, 10, -4 }, { 30516, 10, -4 }, { -1386, 10, -4 }, { -12528, 10, -4 }, { -23799, 10, -4 }, { 48535, 10, -4 }, { -35264, 10, -4 }, { 57074, 10, -4 }, { 53127, 10, -4 }, { -37103, 10, -4 }, { -51691, 10, -4 }, { -45786, 10, -4 }, { -54609, 10, -4 }, { 69665, 10, -4 }, { 6572, 10, -3 }, { 73989, 10, -4 }, { -46017, 10, -4 }, { -64126, 10, -4 }, { -55583, 10, -4 }, { -64549, 10, -4 }, { 6215, 10, -3 }, { 7861, 10, -4 }, { 19474, 10, -4 }, { 24161, 10, -4 }, { 15247, 10, -4 }, { 21286, 10, -4 }, { 30302, 10, -4 }, { 38404, 10, -4 }, { 26324, 10, -4 }, { 2519, 10, -4 }, { -5637, 10, -4 }, { -16303, 10, -4 }, { -906, 10, -3 }, { -27651, 10, -4 }, { -19826, 10, -4 }, { -4299, 10, -3 }, { -31614, 10, -4 }, { 46947, 10, -4 }, { 76631, 10, -4 }, { 69076, 10, -4 }, { 83788, 10, -4 }, { -39123, 10, -4 }, { -71016, 10, -4 }, { -56134, 10, -4 }, { -71885, 10, -4 }, { 71355, 10, -4 }, { 57314, 10, -4 }, { 64103, 10, -4 } }, y { { -8397, 10, -4 }, { 1445, 10, -4 }, { -16682, 10, -4 }, { -9763, 10, -4 }, { -446, 10, -4 }, { -1161, 10, -3 }, { -10183, 10, -4 }, { -12022, 10, -4 }, { 597, 10, -4 }, { -1296, 10, -4 }, { -19744, 10, -4 }, { -16923, 10, -4 }, { -27231, 10, -4 }, { 5262, 10, -4 }, { -24549, 10, -4 }, { 1261, 10, -4 }, { 15284, 10, -4 }, { -102, 10, -4 }, { -9096, 10, -4 }, { 10624, 10, -4 }, { 5187, 10, -4 }, { 704, 10, -3 }, { 21061, 10, -4 }, { 16939, 10, -4 }, { 24017, 10, -4 }, { 12856, 10, -4 }, { 31983, 10, -4 }, { 26457, 10, -4 }, { -11971, 10, -4 }, { -8015, 10, -4 }, { -2006, 10, -3 }, { -21951, 10, -4 }, { -11678, 10, -4 }, { 10556, 10, -4 }, { -389, 10, -4 }, { -396, 10, -3 }, { 84, 10, -2 }, { -29899, 10, -4 }, { -19328, 10, -4 }, { -6816, 10, -4 }, { -17448, 10, -4 }, { -27168, 10, -4 }, { -37279, 10, -4 }, { -32192, 10, -4 }, { -25229, 10, -4 }, { 18912, 10, -4 }, { 4362, 10, -4 }, { 28798, 10, -4 }, { 21453, 10, -4 }, { 28268, 10, -4 }, { 8613, 10, -4 }, { 42593, 10, -4 }, { 32885, 10, -4 }, { -1633, 10, -3 }, { -19764, 10, -4 }, { -3562, 10, -4 } }, z { { -15242, 10, -4 }, { -20029, 10, -4 }, { 10775, 10, -4 }, { 10082, 10, -4 }, { 5722, 10, -4 }, { -5273, 10, -4 }, { -3345, 10, -4 }, { 20196, 10, -4 }, { -4963, 10, -4 }, { 19366, 10, -4 }, { 11327, 10, -4 }, { 1252, 10, -4 }, { 2458, 10, -4 }, { 3975, 10, -4 }, { -7238, 10, -4 }, { -6512, 10, -4 }, { 12763, 10, -4 }, { -11832, 10, -4 }, { 3415, 10, -4 }, { -6997, 10, -4 }, { 2223, 10, -4 }, { -8136, 10, -4 }, { 11137, 10, -4 }, { 688, 10, -4 }, { -10304, 10, -4 }, { 8623, 10, -4 }, { -3948, 10, -4 }, { 5426, 10, -4 }, { -2561, 10, -3 }, { -11191, 10, -4 }, { -5423, 10, -4 }, { 18944, 10, -4 }, { 30244, 10, -4 }, { -4547, 10, -4 }, { -14931, 10, -4 }, { 26515, 10, -4 }, { 22349, 10, -4 }, { 9855, 10, -4 }, { 21434, 10, -4 }, { 3108, 10, -4 }, { -9099, 10, -4 }, { 12732, 10, -4 }, { 586, 10, -4 }, { -5842, 10, -4 }, { -17549, 10, -4 }, { 20936, 10, -4 }, { -16004, 10, -4 }, { 17983, 10, -4 }, { -572, 10, -4 }, { -17503, 10, -4 }, { 15831, 10, -4 }, { -6243, 10, -4 }, { 10223, 10, -4 }, { -21579, 10, -4 }, { -31593, 10, -4 }, { -32352, 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 "0000114F00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 893888, 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 { 45766, 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 { "10 15 18113620054635222921", "10369192 42 18272090509262005087", "10670039 82 18409725179871804351", "10721379 63 18263924346499077770", "10864689 126 18265891346076543772", "11475781 23 18343581842053157824", "12390115 104 18409450254952465219", "12596602 18 12757144680098437036", "13782708 43 10809332326918470912", "14118638 360 18187076274260488011", "14347329 18 18342729711286987827", "14664723 55 17916031166393884153", "14747281 78 17844543114809343807", "14849402 71 17459195247467048388", "14856354 85 17023189378570197547", "15183329 4 15339120138923170196", "15188451 53 9223229641561908891", "15274700 147 15824068882425029056", "15338160 23 18260268560488057931", "15604295 49 18124028195129721024", "16728433 281 18340500971612728384", "1768 23 17240495701637544622", "18222031 100 13110968634877961010", "19377110 9 16805038506117431901", "21033648 29 17987786536256188074", "21302155 148 18260825948152966313", "21424621 283 18261110794504840602", "21756936 100 18410568505353807151", "21774942 28 18409442614532758552", "21781051 124 12468630587925540568", "21814621 53 18342184366832377894", "23389318 12 11887665209412939080", "23569914 152 17483969177254895334", "3004659 81 13110960946443097242", "38570 142 18115035107981622811", "392239 28 15430042071481605195", "4098825 35 17918278657774648071", "5104073 3 17822562833313240915", "5718773 13 8646473125664475073", "59682541 52 16917067724997994428", "636775 72 18265327503423929384", "7808743 9 18410284809994912627", "9689198 14 18341900666903936473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56426, 10, -2 }, { 2286, 10, -2 }, { 299, 10, -2 }, { 175, 10, -2 }, { 1238, 10, -2 }, { 71, 10, -2 }, { -28, 10, -2 }, { 1477, 10, -2 }, { -257, 10, -2 }, { -444, 10, -2 }, { 17, 10, -2 }, { 212, 10, -2 }, { -4, 10, -1 }, { 183, 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 { 1213299, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3113, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 57, 36, 121, 99, 85, 44, 29, 51, 130, 107, 49, 32, 100, 136, 144, 46, 139, 84, 146, 101, 141, 93, 42, 37, 87, 147, 40, 97, 95, 45, 151, 54, 43, 64, 124, 38, 135, 119, 9, 19, 113, 1, 127, 94, 137, 104, 102, 70, 74, 15, 7, 105, 53, 59, 72, 68, 90, 61, 78, 108, 77, 122, 11, 138, 109, 75, 128, 110, 73, 67, 28, 131, 115, 149, 47, 143, 150, 134, 71, 65, 25, 34, 17, 48, 83, 91, 60, 63, 13, 103, 129, 81, 92, 27, 140, 82, 56, 8, 117, 18, 118, 88, 52, 98, 112, 10, 24, 20, 66, 79, 16, 133, 31, 152, 96, 62, 55, 58, 86, 132, 111, 50, 22, 116, 35, 106, 4, 120, 80, 114, 3, 30, 41, 126, 125, 33, 5, 89, 12, 76, 148, 69, 2, 39, 142, 26, 145, 23, 21, 123, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.37", "11 0.27", "14 0.1", "15 0.3", "16 0.08", "17 -0.15", "18 0.54", "19 0.54", "2 -0.57", "20 0.09", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "4 -0.81", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.42", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { 84, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "5 6 18 19 20 21 rings", "6 14 16 17 22 23 24 rings", "6 20 21 25 26 27 28 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }