PC-Compounds ::= { { id { id cid 66461 }, 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 }, element { cl, cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 20 }, aid2 { 13, 19, 7, 29, 5, 9, 18, 20, 18, 20, 8, 9, 11, 10, 21, 22, 23, 24, 12, 25, 26, 13, 14, 15, 27, 28, 16, 17, 30, 31, 32, 33, 19, 34, 19, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 11, 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 }, conformers { { x { { 19326, 10, -4 }, { 44631, 10, -4 }, { -2689, 10, -4 }, { -18072, 10, -4 }, { -29661, 10, -4 }, { -18366, 10, -4 }, { -5572, 10, -4 }, { -14452, 10, -4 }, { -13894, 10, -4 }, { -7383, 10, -4 }, { 7374, 10, -4 }, { -16311, 10, -4 }, { 18811, 10, -4 }, { 6962, 10, -4 }, { -925, 10, -3 }, { 30425, 10, -4 }, { 18575, 10, -4 }, { -11353, 10, -4 }, { 30307, 10, -4 }, { -29407, 10, -4 }, { -23155, 10, -4 }, { -18604, 10, -4 }, { -22976, 10, -4 }, { -8215, 10, -4 }, { -491, 10, -3 }, { 2061, 10, -4 }, { -25548, 10, -4 }, { -19164, 10, -4 }, { -1111, 10, -3 }, { -1909, 10, -4 }, { -165, 10, -4 }, { -15822, 10, -4 }, { -6468, 10, -4 }, { 39584, 10, -4 }, { 18322, 10, -4 }, { -1764, 10, -4 }, { -37516, 10, -4 } }, y { { 153, 10, -3 }, { 9505, 10, -4 }, { -11486, 10, -4 }, { 1603, 10, -3 }, { 13503, 10, -4 }, { 30841, 10, -4 }, { -4659, 10, -4 }, { -14274, 10, -4 }, { 8005, 10, -4 }, { -27246, 10, -4 }, { -1017, 10, -4 }, { -3564, 10, -3 }, { 1843, 10, -4 }, { -76, 10, -3 }, { -48305, 10, -4 }, { 5123, 10, -4 }, { 2518, 10, -4 }, { 26221, 10, -4 }, { 546, 10, -3 }, { 22807, 10, -4 }, { -1717, 10, -3 }, { -9486, 10, -4 }, { 5329, 10, -4 }, { 14695, 10, -4 }, { -33091, 10, -4 }, { -25413, 10, -4 }, { -38334, 10, -4 }, { -29783, 10, -4 }, { -13319, 10, -4 }, { -2596, 10, -4 }, { -45927, 10, -4 }, { -54171, 10, -4 }, { -54548, 10, -4 }, { 7421, 10, -4 }, { 2821, 10, -4 }, { 29897, 10, -4 }, { 23755, 10, -4 } }, z { { -28787, 10, -4 }, { 18043, 10, -4 }, { -23988, 10, -4 }, { -3688, 10, -4 }, { 2319, 10, -4 }, { 1207, 10, -3 }, { -11703, 10, -4 }, { -329, 10, -3 }, { -15202, 10, -4 }, { 953, 10, -4 }, { -4419, 10, -4 }, { 1011, 10, -3 }, { -11537, 10, -4 }, { 9358, 10, -4 }, { 14683, 10, -4 }, { -4541, 10, -4 }, { 16352, 10, -4 }, { 198, 10, -3 }, { 9403, 10, -4 }, { 11884, 10, -4 }, { -9353, 10, -4 }, { 5624, 10, -4 }, { -20758, 10, -4 }, { -21793, 10, -4 }, { -7997, 10, -4 }, { 6129, 10, -4 }, { 486, 10, -3 }, { 18927, 10, -4 }, { -28491, 10, -4 }, { 15286, 10, -4 }, { 20306, 10, -4 }, { 21179, 10, -4 }, { 6133, 10, -4 }, { -9944, 10, -4 }, { 27215, 10, -4 }, { -1395, 10, -4 }, { 1895, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001039D00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 484703, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 38297, 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 { "12549972 3 18059866052029117410", "13294875 104 17694505840661770308", "14617773 55 17387705026828928094", "14817 1 13381006362080324183", "16945 1 18266480838905780941", "20600515 1 18119240907772359439", "20602899 9 17466454124190673942", "21524375 3 18057878039736070125", "23419403 2 16985229791718841742", "23557571 272 18269846483075335836", "25 1 16558181601710853984", "394222 165 17556292861343108793", "427121 178 18127148398036621953", "539174 4 17044802250803364866", "5845 1 17770214178439438957", "5895379 119 16905026045539656771", "59554788 281 18337381669375639759", "621550 5 16764291808115414182", "6442390 28 18052293667934582153", "6992083 37 17749371656025002158", "81228 2 18341056319151236663", "9841814 1 17183923891000425411", "9981440 41 17488438876652351610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39452, 10, -2 }, { 494, 10, -2 }, { 428, 10, -2 }, { 23, 10, -1 }, { 498, 10, -2 }, { 84, 10, -2 }, { 134, 10, -2 }, { 188, 10, -2 }, { -263, 10, -2 }, { -654, 10, -2 }, { -287, 10, -2 }, { 129, 10, -2 }, { 26, 10, -2 }, { 22, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 809675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2302, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 30, 38, 24, 29, 63, 71, 28, 60, 4, 59, 64, 44, 53, 70, 12, 3, 65, 31, 55, 2, 49, 7, 22, 23, 62, 6, 14, 50, 11, 69, 20, 10, 57, 8, 61, 15, 1, 67, 72, 5, 45, 56, 13, 27, 16, 32, 25, 18, 47, 48, 46, 42, 68, 17, 21, 41, 37, 43, 58, 66, 34, 19, 39, 54, 35, 26, 52, 33, 51, 40, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "11 -0.14", "13 0.18", "14 -0.15", "16 -0.15", "17 -0.15", "18 0.04", "19 0.18", "2 -0.18", "20 0.37", "29 0.4", "3 -0.68", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.31", "5 -0.71", "6 -0.57", "7 0.42", "9 0.26" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 { "7", "1 15 hydrophobe", "1 3 acceptor", "1 3 donor", "3 4 6 18 cation", "3 5 6 20 cation", "5 4 5 6 18 20 rings", "6 11 13 14 16 17 19 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }