PC-Compounds ::= { { id { id cid 18572170 }, 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 }, element { s, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 19, 21, 21, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 17, 18, 11, 14, 16, 20, 25, 30, 23, 15, 16, 40, 18, 20, 21, 18, 22, 23, 24, 47, 12, 15, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 17, 41, 42, 20, 22, 23, 43, 44, 45, 46, 25, 26, 27, 28, 48, 29, 49, 29, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, double, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 15, below 31, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 44855, 10, -4 }, { 16184, 10, -4 }, { 46208, 10, -4 }, { -3071, 10, -4 }, { -32974, 10, -4 }, { -16855, 10, -4 }, { 37, 10, -1 }, { 19095, 10, -4 }, { 23684, 10, -4 }, { -20415, 10, -4 }, { 15929, 10, -4 }, { 6689, 10, -4 }, { -345, 10, -3 }, { 5194, 10, -4 }, { 30025, 10, -4 }, { 44546, 10, -4 }, { 50671, 10, -4 }, { 27598, 10, -4 }, { 968, 10, -4 }, { 5287, 10, -4 }, { 24106, 10, -4 }, { 10266, 10, -4 }, { -12995, 10, -4 }, { -34136, 10, -4 }, { -40141, 10, -4 }, { -41657, 10, -4 }, { -53667, 10, -4 }, { -55183, 10, -4 }, { -61186, 10, -4 }, { -32576, 10, -4 }, { 11534, 10, -4 }, { 12003, 10, -4 }, { 2284, 10, -4 }, { -10634, 10, -4 }, { -9023, 10, -4 }, { -244, 10, -4 }, { 9336, 10, -4 }, { 35804, 10, -4 }, { 29827, 10, -4 }, { 36096, 10, -4 }, { 61547, 10, -4 }, { 48346, 10, -4 }, { 31096, 10, -4 }, { 16033, 10, -4 }, { 29318, 10, -4 }, { 7551, 10, -4 }, { -15676, 10, -4 }, { -37756, 10, -4 }, { -58412, 10, -4 }, { -61051, 10, -4 }, { -71717, 10, -4 }, { -29482, 10, -4 }, { -42394, 10, -4 }, { -25306, 10, -4 } }, y { { -19315, 10, -4 }, { 21402, 10, -4 }, { 11713, 10, -4 }, { -8966, 10, -4 }, { 13877, 10, -4 }, { -25375, 10, -4 }, { 9797, 10, -4 }, { -13739, 10, -4 }, { -22161, 10, -4 }, { -7136, 10, -4 }, { 21117, 10, -4 }, { 32383, 10, -4 }, { 32369, 10, -4 }, { 29423, 10, -4 }, { 22455, 10, -4 }, { 5478, 10, -4 }, { -8156, 10, -4 }, { -18398, 10, -4 }, { -17213, 10, -4 }, { -12876, 10, -4 }, { -9625, 10, -4 }, { -21442, 10, -4 }, { -17129, 10, -4 }, { -4146, 10, -4 }, { 6304, 10, -4 }, { -11771, 10, -4 }, { 9128, 10, -4 }, { -8947, 10, -4 }, { 1503, 10, -4 }, { 9445, 10, -4 }, { 11505, 10, -4 }, { 41977, 10, -4 }, { 3075, 10, -3 }, { 24231, 10, -4 }, { 41726, 10, -4 }, { 24075, 10, -4 }, { 38622, 10, -4 }, { 2976, 10, -3 }, { 25605, 10, -4 }, { 3838, 10, -4 }, { -7154, 10, -4 }, { -12228, 10, -4 }, { -1311, 10, -4 }, { -6417, 10, -4 }, { -18046, 10, -4 }, { -24628, 10, -4 }, { -926, 10, -4 }, { -20009, 10, -4 }, { 17258, 10, -4 }, { -14876, 10, -4 }, { 3703, 10, -4 }, { -1034, 10, -4 }, { 10727, 10, -4 }, { 15577, 10, -4 } }, z { { -6446, 10, -4 }, { -4522, 10, -4 }, { -6185, 10, -4 }, { -19203, 10, -4 }, { -13272, 10, -4 }, { 1516, 10, -3 }, { 15069, 10, -4 }, { -133, 10, -2 }, { 8577, 10, -4 }, { 694, 10, -4 }, { 9849, 10, -4 }, { 14141, 10, -4 }, { 2977, 10, -4 }, { -9098, 10, -4 }, { 15275, 10, -4 }, { 4285, 10, -4 }, { 6467, 10, -4 }, { -3193, 10, -4 }, { 2449, 10, -4 }, { -11083, 10, -4 }, { -26443, 10, -4 }, { 11082, 10, -4 }, { 6869, 10, -4 }, { 253, 10, -3 }, { -4492, 10, -4 }, { 11467, 10, -4 }, { -2577, 10, -4 }, { 13382, 10, -4 }, { 6361, 10, -4 }, { -26819, 10, -4 }, { 12797, 10, -4 }, { 14277, 10, -4 }, { 24015, 10, -4 }, { 4511, 10, -4 }, { 2062, 10, -4 }, { -16937, 10, -4 }, { -13356, 10, -4 }, { 9508, 10, -4 }, { 25761, 10, -4 }, { 23243, 10, -4 }, { 5775, 10, -4 }, { 16348, 10, -4 }, { -25191, 10, -4 }, { -33076, 10, -4 }, { -31095, 10, -4 }, { 21103, 10, -4 }, { -582, 10, -3 }, { 1727, 10, -3 }, { -8006, 10, -4 }, { 20338, 10, -4 }, { 7854, 10, -4 }, { -27469, 10, -4 }, { -3148, 10, -3 }, { -32215, 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 "011B638A00000001" }, { 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 { 83226, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50749, 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 { "10076449 9 17703239404442299486", "11646440 116 18411991242854973369", "12166972 35 17749399130767537406", "12422481 6 17917427575412845184", "12596602 18 15140968374016315927", "12633257 1 18115296920724178833", "12778500 126 13190609500366761903", "13075007 39 18263092161507385649", "13402501 40 18408603669020696289", "14251757 17 18334570205501367745", "144659 39 17059782255450966383", "14840074 17 17703790327300504869", "150020 26 18123755523875157281", "15081414 286 18342177786794663992", "15968369 153 17844792716628529193", "1601671 61 18342738554951762360", "17093844 170 18410006654917502968", "17357779 13 18270959034107725792", "20554085 129 17095512986577660035", "21033648 29 18114167628020051293", "21475661 188 18339078314865238218", "23559900 14 18186812382594647663", "24893992 56 18187366515876645523", "3014063 31 18412824651473916608", "3459 110 18267018534953129215", "35225 105 7918394229273761137", "392239 28 18335140834771587027", "4093350 32 17704078357093166907", "469060 322 17679038014156638941", "508706 21 18041268942336879911", "513532 50 17275117158170026012", "5265222 85 17616267204918649460", "8509985 295 18261113006112102976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57196, 10, -2 }, { 1132, 10, -2 }, { 356, 10, -2 }, { 196, 10, -2 }, { 905, 10, -2 }, { 246, 10, -2 }, { 113, 10, -2 }, { -135, 10, -2 }, { -168, 10, -2 }, { -228, 10, -2 }, { -92, 10, -2 }, { 25, 10, -2 }, { -3, 10, -2 }, { 204, 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 { 1194547, 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 { 3272, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 38, 95, 28, 67, 58, 10, 84, 41, 103, 53, 14, 45, 91, 90, 74, 89, 96, 68, 55, 39, 42, 27, 52, 94, 66, 88, 69, 37, 100, 93, 63, 9, 97, 43, 24, 70, 86, 71, 30, 99, 81, 101, 57, 4, 98, 49, 22, 44, 87, 47, 35, 64, 102, 12, 80, 2, 61, 21, 72, 82, 83, 40, 54, 73, 31, 11, 26, 65, 5, 92, 59, 51, 29, 60, 76, 19, 32, 78, 56, 36, 6, 79, 13, 46, 16, 48, 7, 3, 75, 20, 50, 85, 25, 18, 23, 8, 33, 34, 15, 77, 17 } } } } }, 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 { "35", "1 -0.37", "10 -0.55", "11 0.28", "14 0.28", "15 0.3", "16 0.57", "17 0.29", "18 0.65", "19 0.03", "2 -0.56", "20 0.62", "21 0.3", "22 0.02", "23 0.62", "24 0.12", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.28", "4 -0.57", "40 0.37", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "6 -0.57", "7 -0.73", "8 -0.42", "9 -0.62" } }, { 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 { 11, 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 { "10", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 2 11 12 13 14 rings", "6 24 25 26 27 28 29 rings", "6 8 9 18 19 20 22 rings" } } }, count { heavy-atom 30, 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 4 } } }