PC-Compounds ::= { { id { id cid 53949403 }, 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 }, element { o, o, o, 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, 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, 2, 3, 3, 4, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 32, 33, 33, 33 }, aid2 { 11, 16, 16, 26, 22, 31, 21, 23, 32, 26, 31, 32, 12, 14, 15, 21, 17, 20, 30, 31, 51, 52, 15, 16, 34, 17, 35, 18, 36, 37, 19, 22, 38, 20, 23, 24, 25, 39, 40, 28, 27, 41, 42, 43, 44, 29, 28, 30, 45, 46, 47, 48, 49, 50, 33, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, double, double, double, double, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 15, bottom 16, below 34, parity any, type tetrahedral }, tetrahedral { center 15, above 10, top 14, bottom 17, below 35, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 19, bottom 22, below 38, parity any, 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 }, conformers { { x { { -14181, 10, -4 }, { -26704, 10, -4 }, { -3478, 10, -4 }, { -29865, 10, -4 }, { 24014, 10, -4 }, { -39021, 10, -4 }, { -4452, 10, -4 }, { 21524, 10, -4 }, { 62553, 10, -4 }, { -26301, 10, -4 }, { -3546, 10, -4 }, { 5091, 10, -3 }, { -4339, 10, -4 }, { -16143, 10, -4 }, { -12659, 10, -4 }, { -15041, 10, -4 }, { -786, 10, -3 }, { -2488, 10, -4 }, { 10215, 10, -4 }, { 9259, 10, -4 }, { -33973, 10, -4 }, { -3198, 10, -4 }, { 22764, 10, -4 }, { 20904, 10, -4 }, { -48593, 10, -4 }, { -38005, 10, -4 }, { 33352, 10, -4 }, { 34279, 10, -4 }, { -49338, 10, -4 }, { 45696, 10, -4 }, { -4118, 10, -4 }, { 23173, 10, -4 }, { 24659, 10, -4 }, { -14848, 10, -4 }, { -8645, 10, -4 }, { -15988, 10, -4 }, { 172, 10, -4 }, { -2192, 10, -4 }, { -12161, 10, -4 }, { 5513, 10, -4 }, { 20218, 10, -4 }, { -5305, 10, -3 }, { -49984, 10, -4 }, { -53609, 10, -4 }, { 43975, 10, -4 }, { -51234, 10, -4 }, { -58368, 10, -4 }, { -46957, 10, -4 }, { 53441, 10, -4 }, { 43777, 10, -4 }, { -4803, 10, -4 }, { -4043, 10, -4 }, { 16713, 10, -4 }, { 23821, 10, -4 }, { 34481, 10, -4 } }, y { { -366, 10, -3 }, { -804, 10, -3 }, { -27416, 10, -4 }, { 38994, 10, -4 }, { -10824, 10, -4 }, { -297, 10, -4 }, { -4956, 10, -3 }, { 10417, 10, -4 }, { 21329, 10, -4 }, { 20895, 10, -4 }, { 4336, 10, -4 }, { 22602, 10, -4 }, { -4348, 10, -3 }, { 1329, 10, -3 }, { 23318, 10, -4 }, { -1522, 10, -4 }, { 18268, 10, -4 }, { -8147, 10, -4 }, { -3571, 10, -4 }, { 2557, 10, -4 }, { 30383, 10, -4 }, { -23501, 10, -4 }, { -5168, 10, -4 }, { 701, 10, -3 }, { 28986, 10, -4 }, { -656, 10, -3 }, { 5323, 10, -4 }, { -749, 10, -4 }, { -13867, 10, -4 }, { 10058, 10, -4 }, { -40911, 10, -4 }, { -1661, 10, -4 }, { -8832, 10, -4 }, { 15692, 10, -4 }, { 32943, 10, -4 }, { 18718, 10, -4 }, { 24653, 10, -4 }, { -5145, 10, -4 }, { -27143, 10, -4 }, { -27995, 10, -4 }, { 11742, 10, -4 }, { 21463, 10, -4 }, { 25999, 10, -4 }, { 38579, 10, -4 }, { -2044, 10, -4 }, { -9648, 10, -4 }, { -12722, 10, -4 }, { -24508, 10, -4 }, { 23, 10, -2 }, { 12368, 10, -4 }, { -52965, 10, -4 }, { -35968, 10, -4 }, { -16259, 10, -4 }, { -1638, 10, -4 }, { -13593, 10, -4 } }, z { { -12564, 10, -4 }, { 6839, 10, -4 }, { -5883, 10, -4 }, { 12524, 10, -4 }, { 19506, 10, -4 }, { -11105, 10, -4 }, { 339, 10, -4 }, { 29026, 10, -4 }, { -8804, 10, -4 }, { -1777, 10, -4 }, { -1725, 10, -3 }, { -12662, 10, -4 }, { -21836, 10, -4 }, { 4938, 10, -4 }, { -5501, 10, -4 }, { 1716, 10, -4 }, { -18813, 10, -4 }, { 8171, 10, -4 }, { 1143, 10, -4 }, { -11525, 10, -4 }, { 4786, 10, -4 }, { 7673, 10, -4 }, { 7165, 10, -4 }, { -17912, 10, -4 }, { 1526, 10, -4 }, { -644, 10, -4 }, { -11843, 10, -4 }, { 665, 10, -4 }, { 5898, 10, -4 }, { -18751, 10, -4 }, { -835, 10, -3 }, { 30107, 10, -4 }, { 43198, 10, -4 }, { 15405, 10, -4 }, { -2669, 10, -4 }, { -26163, 10, -4 }, { -22661, 10, -4 }, { 1872, 10, -3 }, { 12827, 10, -4 }, { 12581, 10, -4 }, { -27683, 10, -4 }, { 8088, 10, -4 }, { -8903, 10, -4 }, { 3071, 10, -4 }, { 5422, 10, -4 }, { 15799, 10, -4 }, { -167, 10, -4 }, { 6626, 10, -4 }, { -18507, 10, -4 }, { -29287, 10, -4 }, { -25403, 10, -4 }, { -28647, 10, -4 }, { 44251, 10, -4 }, { 51392, 10, -4 }, { 43702, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "033733DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1104086, 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 { 41245, 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 { "10764073 3 13645655787192458630", "1100329 8 17902242430906884485", "11578080 2 17557456230877035097", "12160290 23 18192687111897756799", "12788726 201 18266451195036859423", "13140716 1 17758978294758431164", "13583140 156 17416951842943957567", "13911987 19 18336818797454479351", "13965767 371 17751650840187001780", "15219462 58 17700681884018172297", "15297060 5 18270696293699375737", "20511986 3 17822278136952763252", "23419403 2 15958570928289326126", "23559900 14 18051689949872161215", "2748010 2 16673013273265449853", "283562 15 18341061778434412933", "3380486 145 17473285626125274057", "34934 24 17822854311353010358", "5081480 168 15698002963650255904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60638, 10, -2 }, { 848, 10, -2 }, { 456, 10, -2 }, { 276, 10, -2 }, { 222, 10, -2 }, { 412, 10, -2 }, { -309, 10, -2 }, { -764, 10, -2 }, { 52, 10, -2 }, { -283, 10, -2 }, { 155, 10, -2 }, { 343, 10, -2 }, { 7, 10, -1 }, { -223, 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 { 130895, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3276, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 65, 56, 90, 66, 21, 111, 40, 94, 44, 5, 39, 29, 47, 6, 83, 113, 34, 64, 30, 92, 32, 7, 49, 91, 78, 53, 52, 60, 8, 57, 67, 101, 84, 48, 80, 3, 16, 89, 63, 51, 33, 96, 104, 45, 35, 62, 54, 9, 70, 17, 112, 85, 99, 106, 100, 50, 59, 36, 26, 31, 75, 23, 46, 105, 18, 93, 76, 55, 14, 24, 108, 41, 109, 74, 20, 58, 38, 79, 28, 103, 27, 110, 43, 72, 19, 10, 98, 42, 102, 37, 22, 12, 77, 95, 68, 71, 13, 107, 69, 87, 11, 4, 73, 88, 81, 82, 61, 25, 2, 15, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.26", "10 -0.36", "11 -0.49", "12 -0.17", "13 -0.8", "14 -0.05", "15 -0.05", "16 0.65", "17 0.46", "18 0.14", "19 -0.14", "2 -0.43", "20 0.1", "21 0.57", "22 0.28", "23 0.08", "24 -0.15", "25 0.06", "26 0.66", "27 -0.14", "28 -0.15", "29 0.06", "3 -0.43", "30 0.48", "31 0.78", "32 0.66", "33 0.06", "34 0.1", "35 0.1", "4 -0.57", "41 0.15", "45 0.15", "5 -0.23", "51 0.37", "52 0.37", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.16" } }, { 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 { 108, 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 { "8", "1 13 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 1 11 16 18 19 20 rings", "6 19 20 23 24 27 28 rings", "7 1 10 11 14 15 16 17 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }