PC-Compounds ::= { { id { id cid 66232332 }, 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 }, element { s, o, o, n, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 7, 8, 12, 29, 12, 6, 24, 25, 6, 7, 13, 14, 10, 15, 16, 17, 9, 12, 18, 11, 19, 20, 21, 22, 23, 26, 27, 28 }, order { 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 } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 10, below 15, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 12, below 18, 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 }, conformers { { x { { 3584, 10, -4 }, { 37346, 10, -4 }, { 33247, 10, -4 }, { -37412, 10, -4 }, { -23855, 10, -4 }, { -3662, 10, -3 }, { -11027, 10, -4 }, { 16295, 10, -4 }, { 17161, 10, -4 }, { -49045, 10, -4 }, { 20768, 10, -4 }, { 29557, 10, -4 }, { -2371, 10, -3 }, { -24252, 10, -4 }, { -36552, 10, -4 }, { -1045, 10, -3 }, { -10958, 10, -4 }, { 13564, 10, -4 }, { 7835, 10, -4 }, { 24858, 10, -4 }, { -49706, 10, -4 }, { -58187, 10, -4 }, { -48865, 10, -4 }, { -30089, 10, -4 }, { -46226, 10, -4 }, { 30323, 10, -4 }, { 13081, 10, -4 }, { 21697, 10, -4 }, { 45959, 10, -4 } }, y { { -6679, 10, -4 }, { -7892, 10, -4 }, { -10506, 10, -4 }, { 12043, 10, -4 }, { -6302, 10, -4 }, { -2417, 10, -4 }, { -1784, 10, -4 }, { 75, 10, -4 }, { 15424, 10, -4 }, { -6964, 10, -4 }, { 21718, 10, -4 }, { -6716, 10, -4 }, { -17211, 10, -4 }, { -1959, 10, -4 }, { -7351, 10, -4 }, { -6267, 10, -4 }, { 9085, 10, -4 }, { -2999, 10, -4 }, { 19898, 10, -4 }, { 18543, 10, -4 }, { -217, 10, -3 }, { -4577, 10, -4 }, { -17806, 10, -4 }, { 15034, 10, -4 }, { 14374, 10, -4 }, { 17919, 10, -4 }, { 1981, 10, -3 }, { 32572, 10, -4 }, { -1213, 10, -3 } }, z { { 6682, 10, -4 }, { -12376, 10, -4 }, { 9749, 10, -4 }, { -5731, 10, -4 }, { 404, 10, -3 }, { -3646, 10, -4 }, { -2958, 10, -4 }, { -4244, 10, -4 }, { -3828, 10, -4 }, { 4005, 10, -4 }, { 9594, 10, -4 }, { -1287, 10, -4 }, { 5287, 10, -4 }, { 14125, 10, -4 }, { -13439, 10, -4 }, { -12929, 10, -4 }, { -3968, 10, -4 }, { -14418, 10, -4 }, { -7436, 10, -4 }, { -11016, 10, -4 }, { 13838, 10, -4 }, { -1545, 10, -4 }, { 5556, 10, -4 }, { -12151, 10, -4 }, { -10294, 10, -4 }, { 1333, 10, -3 }, { 17137, 10, -4 }, { 8489, 10, -4 }, { -10353, 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 "03F2A00C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 87448, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11062470 55 12463569578050790615", "12932764 1 18114170960888461671", "13922767 16 18412256242416341888", "14344429 50 18411136952764757108", "17041 50 18413111645261887396", "17802600 8 18335977610655296685", "18186145 218 18409166627859243323", "190213 19 17775284958858571539", "1986462 14 18113899343172788911", "20339313 130 18202005434129898304", "20645477 70 18343587368869186823", "20671657 53 18272660008518222064", "20711985 327 14764344946519212123", "212847 35 17895191065348491461", "23532345 12 17489318459678379449", "3248919 1 16988573432607174967", "58051976 100 18342739650211153743", "93112 12 18410855490536058207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23408, 10, -2 }, { 866, 10, -2 }, { 159, 10, -2 }, { 98, 10, -2 }, { 806, 10, -2 }, { 98, 10, -2 }, { -3, 10, -2 }, { -135, 10, -2 }, { 45, 10, -2 }, { -128, 10, -2 }, { -26, 10, -2 }, { -55, 10, -2 }, { 0, 10, 0 }, { 63, 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 { 418817, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1524, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 180, 146, 126, 76, 96, 173, 70, 165, 161, 22, 107, 13, 5, 202, 63, 184, 194, 79, 214, 164, 136, 91, 15, 108, 17, 100, 58, 118, 137, 196, 189, 151, 24, 122, 112, 138, 125, 67, 149, 10, 60, 93, 174, 37, 56, 42, 88, 105, 204, 110, 46, 219, 177, 3, 199, 188, 113, 168, 207, 144, 133, 209, 192, 216, 39, 98, 6, 72, 134, 163, 210, 162, 97, 155, 111, 21, 150, 52, 26, 87, 25, 104, 208, 86, 69, 50, 28, 73, 206, 115, 179, 198, 220, 35, 68, 77, 124, 182, 23, 61, 205, 43, 55, 18, 157, 16, 128, 135, 121, 81, 171, 218, 195, 62, 130, 116, 64, 169, 178, 65, 78, 14, 201, 145, 170, 185, 30, 132, 101, 41, 92, 8, 66, 129, 84, 213, 95, 33, 11, 181, 186, 53, 187, 94, 90, 141, 4, 139, 99, 20, 106, 175, 154, 127, 47, 102, 193, 183, 9, 191, 203, 140, 36, 159, 109, 32, 117, 166, 7, 215, 156, 143, 153, 75, 83, 74, 131, 57, 49, 152, 123, 34, 114, 212, 197, 29, 82, 120, 48, 80, 2, 176, 200, 59, 85, 19, 167, 89, 119, 158, 27, 44, 148, 71, 103, 38, 40, 12, 217, 54, 45, 172, 147, 211, 31, 160, 142, 190, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.46", "12 0.66", "2 -0.65", "24 0.36", "25 0.36", "29 0.5", "3 -0.57", "4 -0.99", "6 0.27", "7 0.23", "8 0.29" } }, { 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 { 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 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 12 anion", "5 1 5 7 8 9 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }