PC-Compounds ::= { { id { id cid 66241612 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, 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, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 5, 6, 11, 26, 11, 8, 24, 25, 8, 9, 12, 7, 11, 13, 10, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, 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 } }, stereo { tetrahedral { center 5, above 1, top 8, bottom 9, below 12, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 7, bottom 11, below 13, 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 }, conformers { { x { { -3216, 10, -4 }, { 29148, 10, -4 }, { 23326, 10, -4 }, { -35639, 10, -4 }, { -18551, 10, -4 }, { 808, 10, -3 }, { 1074, 10, -3 }, { -23313, 10, -4 }, { -28782, 10, -4 }, { 17432, 10, -4 }, { 20775, 10, -4 }, { -16848, 10, -4 }, { 358, 10, -3 }, { 17264, 10, -4 }, { 1518, 10, -4 }, { -15905, 10, -4 }, { -25259, 10, -4 }, { -31446, 10, -4 }, { -25005, 10, -4 }, { -38022, 10, -4 }, { 11021, 10, -4 }, { 26933, 10, -4 }, { 19514, 10, -4 }, { -38252, 10, -4 }, { -34008, 10, -4 }, { 37248, 10, -4 } }, y { { -1344, 10, -4 }, { 11097, 10, -4 }, { 10523, 10, -4 }, { 9314, 10, -4 }, { -3365, 10, -4 }, { 1079, 10, -4 }, { -11872, 10, -4 }, { 10381, 10, -4 }, { -10405, 10, -4 }, { -23261, 10, -4 }, { 7851, 10, -4 }, { -9896, 10, -4 }, { 8366, 10, -4 }, { -9442, 10, -4 }, { -15651, 10, -4 }, { 1533, 10, -3 }, { 17, 10, -1 }, { -4335, 10, -4 }, { -20062, 10, -4 }, { -12465, 10, -4 }, { -27048, 10, -4 }, { -20053, 10, -4 }, { -31594, 10, -4 }, { 1853, 10, -3 }, { 3504, 10, -4 }, { 15603, 10, -4 } }, z { { 11133, 10, -4 }, { -8299, 10, -4 }, { 13586, 10, -4 }, { -10832, 10, -4 }, { 1802, 10, -4 }, { -2952, 10, -4 }, { -1081, 10, -3 }, { -3062, 10, -4 }, { 10692, 10, -4 }, { -3177, 10, -4 }, { 1918, 10, -4 }, { -6801, 10, -4 }, { -9754, 10, -4 }, { -19304, 10, -4 }, { -15339, 10, -4 }, { -9394, 10, -4 }, { 5464, 10, -4 }, { 19423, 10, -4 }, { 14247, 10, -4 }, { 5181, 10, -4 }, { 4835, 10, -4 }, { 1203, 10, -4 }, { -9967, 10, -4 }, { -14314, 10, -4 }, { -19046, 10, -4 }, { -5088, 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 "03F2C44C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.05.21" }, value fval { 129717, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 40663, 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 { "107287 299 18271538566613352879", "12716758 59 18041285353190744019", "12897270 3 18131350825603408033", "12932741 1 18334865965628838983", "12932764 1 18060424624819675951", "13839132 238 17968099715624620151", "15219456 202 18335427845813591663", "15310529 11 18272093781736810519", "18186145 218 18044648703642080317", "18380122 1 18264221372860620739", "19973954 147 18335991869677700533", "20201158 50 18339923693072537135", "21028194 46 18339084911929729888", "21947302 44 18336543811587510463", "22802520 49 18190752937926625813", "230 275 17968090868113523945", "23211744 41 18262237849282969675", "23402539 116 17751355299487379675", "23557571 272 18114471140684882875", "3248919 1 18409727335771307273", "5084963 1 18057059101384166720", "53748568 43 16271659918326004047", "8030462 33 17917435289374536481", "88987 49 17095530582388816519" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fvec { { 2135, 10, -1 }, { 504, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 254, 10, -2 }, { 83, 10, -2 }, { 16, 10, -2 }, { -118, 10, -2 }, { -64, 10, -2 }, { -98, 10, -2 }, { -18, 10, -2 }, { 15, 10, -2 }, { -8, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 382084, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fval { 139, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 193, 100, 97, 85, 164, 145, 191, 195, 130, 189, 159, 52, 177, 169, 174, 138, 198, 74, 156, 134, 87, 187, 176, 194, 133, 190, 175, 98, 116, 94, 199, 75, 154, 181, 90, 104, 200, 180, 162, 83, 101, 66, 167, 127, 155, 51, 141, 144, 153, 185, 105, 5, 93, 121, 183, 184, 182, 99, 158, 129, 68, 157, 70, 196, 142, 23, 132, 192, 114, 112, 140, 58, 125, 15, 168, 136, 128, 82, 120, 201, 188, 163, 151, 139, 89, 73, 28, 135, 56, 152, 17, 46, 45, 11, 179, 103, 178, 124, 25, 65, 71, 95, 107, 123, 50, 143, 47, 72, 161, 33, 150, 27, 111, 44, 18, 117, 108, 118, 78, 91, 20, 186, 60, 24, 40, 62, 149, 67, 38, 48, 57, 49, 147, 80, 37, 14, 16, 110, 54, 63, 172, 146, 4, 119, 170, 10, 173, 13, 109, 148, 9, 160, 55, 77, 79, 122, 21, 22, 113, 53, 8, 42, 7, 39, 59, 115, 92, 106, 26, 43, 34, 137, 96, 165, 166, 126, 12, 19, 36, 76, 171, 86, 6, 64, 102, 29, 84, 1, 197, 131, 61, 35, 31, 88, 41, 2, 32, 30, 81, 69 } } } } }, 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", "11 0.66", "2 -0.65", "24 0.36", "25 0.36", "26 0.5", "3 -0.57", "4 -0.99", "5 0.23", "6 0.29", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 5, 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 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 9 hydrophobe", "3 2 3 11 anion", "4 1 5 6 7 hydrophobe" } } }, count { heavy-atom 11, 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 } } }