PC-Compounds ::= { { id { id cid 53446033 }, 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 }, element { o, o, 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 }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13 }, aid2 { 12, 12, 5, 6, 7, 14, 5, 8, 9, 10, 15, 16, 11, 12, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 13, 30, 31, 32, 33, 34 }, order { 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 5, top 6, bottom 7, below 14, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 11, bottom 12, below 17, 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 }, conformers { { x { { -1331, 10, -3 }, { -26848, 10, -4 }, { 366, 10, -4 }, { 24248, 10, -4 }, { 9541, 10, -4 }, { -14819, 10, -4 }, { 3597, 10, -4 }, { 30429, 10, -4 }, { 25086, 10, -4 }, { 32585, 10, -4 }, { -18631, 10, -4 }, { -18678, 10, -4 }, { -33566, 10, -4 }, { 1902, 10, -4 }, { 9497, 10, -4 }, { 5311, 10, -4 }, { -20442, 10, -4 }, { 12701, 10, -4 }, { -4338, 10, -4 }, { 4729, 10, -4 }, { 25007, 10, -4 }, { 30054, 10, -4 }, { 4091, 10, -3 }, { 18371, 10, -4 }, { 22847, 10, -4 }, { 35245, 10, -4 }, { 29846, 10, -4 }, { 3173, 10, -3 }, { 43216, 10, -4 }, { -13319, 10, -4 }, { -15779, 10, -4 }, { -36703, 10, -4 }, { -35955, 10, -4 }, { -39451, 10, -4 } }, y { { 17372, 10, -4 }, { 14953, 10, -4 }, { -4524, 10, -4 }, { 1697, 10, -4 }, { -2664, 10, -4 }, { -4038, 10, -4 }, { -17679, 10, -4 }, { 9199, 10, -4 }, { 10546, 10, -4 }, { -11037, 10, -4 }, { -12659, 10, -4 }, { 10917, 10, -4 }, { -12083, 10, -4 }, { 3585, 10, -4 }, { -11805, 10, -4 }, { 4995, 10, -4 }, { -7912, 10, -4 }, { -16787, 10, -4 }, { -20307, 10, -4 }, { -26035, 10, -4 }, { 18509, 10, -4 }, { 3108, 10, -4 }, { 1179, 10, -3 }, { 1917, 10, -3 }, { 5096, 10, -4 }, { 14504, 10, -4 }, { -16302, 10, -4 }, { -18079, 10, -4 }, { -8517, 10, -4 }, { -9331, 10, -4 }, { -23085, 10, -4 }, { -1982, 10, -4 }, { -18755, 10, -4 }, { -1526, 10, -3 } }, z { { 699, 10, -3 }, { -1122, 10, -3 }, { -7191, 10, -4 }, { 2497, 10, -4 }, { 5193, 10, -4 }, { -3644, 10, -4 }, { -14483, 10, -4 }, { 14371, 10, -4 }, { -10078, 10, -4 }, { -48, 10, -4 }, { 8505, 10, -4 }, { -2436, 10, -4 }, { 11545, 10, -4 }, { -14385, 10, -4 }, { 11282, 10, -4 }, { 11734, 10, -4 }, { -12267, 10, -4 }, { -20442, 10, -4 }, { -21567, 10, -4 }, { -7505, 10, -4 }, { 1637, 10, -3 }, { 23471, 10, -4 }, { 12503, 10, -4 }, { -9308, 10, -4 }, { -193, 10, -2 }, { -11301, 10, -4 }, { -9186, 10, -4 }, { 8307, 10, -4 }, { -1041, 10, -4 }, { 17488, 10, -4 }, { 6707, 10, -4 }, { 14349, 10, -4 }, { 19889, 10, -4 }, { 2879, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032F859100000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 384455, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35718, 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 { "10857977 72 18338243772681260363", "11132069 177 18270684297971768915", "12138202 97 18263075544426772575", "12186901 62 18335155179994095150", "124424 183 18269265764921325558", "12507560 40 18410005542451842624", "12932764 1 18131069376660134870", "13380536 127 17967812807646233216", "13764800 53 18341616996988058025", "15219456 202 18270972236737109903", "15309172 13 17917997212640993263", "15775835 57 17846217812509481602", "15852999 172 18263634066157973031", "16945 1 18190741027644872846", "17844478 74 18342747346238114419", "18380122 1 18342188777468151191", "19786989 88 17060058211230865496", "19973954 147 18335143089687614748", "20715346 28 18412821391593426698", "21028194 46 18341324488039773844", "21524375 3 17980758242983086341", "22802520 49 18057897856883718924", "23402539 116 18115009862944111263", "2748010 2 18343581824272012500", "3248919 1 18040986367421383942", "5084963 1 18407764728932404786", "81228 2 17340674593830508118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2558, 10, -1 }, { 542, 10, -2 }, { 178, 10, -2 }, { 137, 10, -2 }, { 67, 10, -2 }, { 13, 10, -2 }, { 0, 10, 0 }, { 15, 10, -2 }, { 15, 10, -1 }, { -56, 10, -2 }, { -27, 10, -2 }, { 2, 10, -2 }, { -6, 10, -2 }, { 86, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 480699, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1598, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 42, 17, 2, 52, 1, 23, 71, 54, 28, 26, 61, 56, 14, 57, 67, 48, 15, 68, 31, 43, 22, 34, 4, 27, 50, 51, 38, 10, 55, 21, 58, 66, 44, 64, 46, 20, 24, 62, 29, 6, 63, 25, 9, 37, 53, 33, 36, 65, 13, 47, 35, 3, 40, 8, 49, 16, 70, 32, 18, 12, 60, 30, 59, 39, 11, 7, 19, 41, 69, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 -0.9", "12 0.91", "2 -0.9", "6 -0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 7 hydrophobe", "3 1 2 12 anion", "4 4 8 9 10 hydrophobe", "5 3 4 5 6 11 hydrophobe" } } }, count { heavy-atom 13, 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 } } }