PC-Compounds ::= { { id { id cid 11476880 }, 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 { s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 2, 4, 19, 22, 25, 73, 61, 6, 7, 10, 13, 8, 11, 34, 9, 12, 35, 9, 36, 37, 38, 39, 14, 40, 41, 16, 17, 42, 15, 18, 43, 44, 45, 15, 46, 47, 48, 49, 19, 50, 51, 52, 53, 54, 20, 55, 56, 57, 21, 58, 23, 24, 28, 29, 25, 59, 60, 26, 30, 27, 62, 27, 63, 64, 65, 66, 31, 67, 32, 68, 69, 70, 33, 71, 33, 72, 74 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 7, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 11, bottom 8, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 12, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 16, bottom 17, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 27, bottom 23, below 62, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 15, right 18, rtop 55, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 18, lbottom 58, right 21, rtop 23, rbottom 24, parity same, type planar } }, 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 { { -58882, 10, -4 }, { -68032, 10, -4 }, { 76925, 10, -4 }, { -6101, 10, -3 }, { -299, 10, -4 }, { -14264, 10, -4 }, { 8463, 10, -4 }, { -1195, 10, -3 }, { 3054, 10, -4 }, { 143, 10, -3 }, { -25678, 10, -4 }, { 23133, 10, -4 }, { 2994, 10, -4 }, { 14852, 10, -4 }, { 26438, 10, -4 }, { -39153, 10, -4 }, { -26973, 10, -4 }, { 32797, 10, -4 }, { -43229, 10, -4 }, { 4679, 10, -3 }, { 56469, 10, -4 }, { -56903, 10, -4 }, { 711, 10, -2 }, { 53732, 10, -4 }, { 79672, 10, -4 }, { 6212, 10, -3 }, { 7703, 10, -3 }, { -47362, 10, -4 }, { -64947, 10, -4 }, { 44683, 10, -4 }, { -45802, 10, -4 }, { -63386, 10, -4 }, { -53813, 10, -4 }, { -16623, 10, -4 }, { 6054, 10, -4 }, { -17963, 10, -4 }, { -14656, 10, -4 }, { 4699, 10, -4 }, { 7802, 10, -4 }, { 75, 10, -3 }, { -643, 10, -3 }, { -23706, 10, -4 }, { -327, 10, -3 }, { 1335, 10, -3 }, { 157, 10, -3 }, { 13504, 10, -4 }, { 17494, 10, -4 }, { 29032, 10, -4 }, { 34994, 10, -4 }, { -38526, 10, -4 }, { -46893, 10, -4 }, { -27171, 10, -4 }, { -36347, 10, -4 }, { -19109, 10, -4 }, { 29673, 10, -4 }, { -36061, 10, -4 }, { -44349, 10, -4 }, { 49804, 10, -4 }, { 74714, 10, -4 }, { 72369, 10, -4 }, { -59156, 10, -4 }, { 90287, 10, -4 }, { 60703, 10, -4 }, { 58773, 10, -4 }, { 80745, 10, -4 }, { 82477, 10, -4 }, { -41034, 10, -4 }, { -72489, 10, -4 }, { 42996, 10, -4 }, { 39025, 10, -4 }, { -38342, 10, -4 }, { -69628, 10, -4 }, { 78829, 10, -4 }, { -52597, 10, -4 } }, y { { 4279, 10, -4 }, { 10704, 10, -4 }, { -6115, 10, -4 }, { 3194, 10, -4 }, { 18863, 10, -4 }, { 12482, 10, -4 }, { 8273, 10, -4 }, { -2567, 10, -4 }, { -506, 10, -3 }, { 32614, 10, -4 }, { 18184, 10, -4 }, { 1157, 10, -3 }, { 20291, 10, -4 }, { 34164, 10, -4 }, { 26244, 10, -4 }, { 11285, 10, -4 }, { 3325, 10, -3 }, { 2525, 10, -4 }, { 12005, 10, -4 }, { 5925, 10, -4 }, { -3126, 10, -4 }, { -12425, 10, -4 }, { 708, 10, -4 }, { -17323, 10, -4 }, { -8535, 10, -4 }, { -26686, 10, -4 }, { -23279, 10, -4 }, { -20423, 10, -4 }, { -17029, 10, -4 }, { -21854, 10, -4 }, { -33554, 10, -4 }, { -30161, 10, -4 }, { -38423, 10, -4 }, { 13654, 10, -4 }, { 8471, 10, -4 }, { -8617, 10, -4 }, { -5524, 10, -4 }, { -13193, 10, -4 }, { -7976, 10, -4 }, { 40739, 10, -4 }, { 34407, 10, -4 }, { 16722, 10, -4 }, { 27828, 10, -4 }, { 23398, 10, -4 }, { 10924, 10, -4 }, { 30844, 10, -4 }, { 44792, 10, -4 }, { 3071, 10, -3 }, { 27553, 10, -4 }, { 855, 10, -4 }, { 15866, 10, -4 }, { 35758, 10, -4 }, { 36985, 10, -4 }, { 3898, 10, -3 }, { -7819, 10, -4 }, { 7025, 10, -4 }, { 22375, 10, -4 }, { 16271, 10, -4 }, { 23, 10, -3 }, { 11071, 10, -4 }, { 11881, 10, -4 }, { -6343, 10, -4 }, { -3711, 10, -3 }, { -26077, 10, -4 }, { -25597, 10, -4 }, { -29634, 10, -4 }, { -16784, 10, -4 }, { -10828, 10, -4 }, { -32508, 10, -4 }, { -15299, 10, -4 }, { -39984, 10, -4 }, { -33959, 10, -4 }, { 3254, 10, -4 }, { -48647, 10, -4 } }, z { { 955, 10, -3 }, { 235, 10, -4 }, { 19123, 10, -4 }, { 24826, 10, -4 }, { -4532, 10, -4 }, { -2394, 10, -4 }, { 2611, 10, -4 }, { -4901, 10, -4 }, { -2644, 10, -4 }, { 2344, 10, -4 }, { -10691, 10, -4 }, { 1704, 10, -4 }, { -19619, 10, -4 }, { 9757, 10, -4 }, { 3551, 10, -4 }, { -7779, 10, -4 }, { -8168, 10, -4 }, { -443, 10, -4 }, { 6878, 10, -4 }, { -1157, 10, -4 }, { -3307, 10, -4 }, { 3909, 10, -4 }, { -3389, 10, -4 }, { -5302, 10, -4 }, { 5339, 10, -4 }, { 3044, 10, -4 }, { 2215, 10, -4 }, { 9887, 10, -4 }, { -633, 10, -3 }, { -14121, 10, -4 }, { 5448, 10, -4 }, { -10768, 10, -4 }, { -4879, 10, -4 }, { 8272, 10, -4 }, { 13371, 10, -4 }, { 1969, 10, -4 }, { -15102, 10, -4 }, { 4506, 10, -4 }, { -12084, 10, -4 }, { -4981, 10, -4 }, { 9757, 10, -4 }, { -21385, 10, -4 }, { -24484, 10, -4 }, { -21279, 10, -4 }, { -25099, 10, -4 }, { 20141, 10, -4 }, { 10319, 10, -4 }, { -612, 10, -3 }, { 10275, 10, -4 }, { -11064, 10, -4 }, { -14066, 10, -4 }, { 2475, 10, -4 }, { -12471, 10, -4 }, { -13097, 10, -4 }, { -897, 10, -4 }, { 13449, 10, -4 }, { 10189, 10, -4 }, { 94, 10, -4 }, { -13744, 10, -4 }, { -18, 10, -4 }, { 29921, 10, -4 }, { 373, 10, -3 }, { -62, 10, -4 }, { 13481, 10, -4 }, { -7845, 10, -4 }, { 9297, 10, -4 }, { 17922, 10, -4 }, { -11058, 10, -4 }, { -1536, 10, -3 }, { -20661, 10, -4 }, { 10027, 10, -4 }, { -18805, 10, -4 }, { 20893, 10, -4 }, { -8336, 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 "00AF1F9000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 923378, 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 { 40664, 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 11743842486518172391", "10677351 14 18334856142901724044", "11135609 201 10303823090378770581", "11477941 20 16081084861970552597", 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} }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3796, 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 "2010.05.05" }, value ivec { 1, 11, 4, 9, 2, 8, 5, 7, 3, 6, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.14", "12 -0.28", "15 0.14", "18 -0.15", "19 0.11", "2 -0.65", "20 -0.15", "21 -0.14", "22 -0.01", "23 0.14", "24 -0.14", "25 0.28", "26 0.14", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.3", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.99", "55 0.15", "58 0.15", "61 0.4", "67 0.15", "68 0.15", "69 0.15", "7 0.14", "70 0.15", "71 0.15", "72 0.15", "73 0.4", "74 0.15" } }, { 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 { 8, 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 { "8", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "5 5 6 7 8 9 rings", "6 21 23 24 25 26 27 rings", "6 22 28 29 31 32 33 rings", "6 5 7 10 12 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }