PC-Compounds ::= { { id { id cid 65280632 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 12, 6, 8, 12, 11, 18, 31, 12, 17, 17, 7, 11, 22, 9, 23, 24, 10, 25, 26, 10, 13, 14, 27, 28, 15, 29, 16, 30, 16, 32, 33, 19, 34, 35, 36, 20, 37, 38, 21, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 11, below 22, 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 }, conformers { { x { { 18585, 10, -4 }, { -14, 10, -4 }, { -8299, 10, -4 }, { 23305, 10, -4 }, { 34589, 10, -4 }, { -3772, 10, -4 }, { -16739, 10, -4 }, { -9861, 10, -4 }, { -27511, 10, -4 }, { -24177, 10, -4 }, { -4922, 10, -4 }, { 13426, 10, -4 }, { -40937, 10, -4 }, { -34411, 10, -4 }, { -51009, 10, -4 }, { -4775, 10, -3 }, { 34891, 10, -4 }, { -9517, 10, -4 }, { 4769, 10, -3 }, { 56511, 10, -4 }, { 49923, 10, -4 }, { 3935, 10, -4 }, { -14563, 10, -4 }, { -20434, 10, -4 }, { -881, 10, -3 }, { -8292, 10, -4 }, { 4637, 10, -4 }, { -12496, 10, -4 }, { -43615, 10, -4 }, { -32007, 10, -4 }, { -1108, 10, -4 }, { -61387, 10, -4 }, { -55583, 10, -4 }, { -17461, 10, -4 }, { -12127, 10, -4 }, { -113, 10, -4 }, { 53276, 10, -4 }, { 45819, 10, -4 }, { 58948, 10, -4 }, { 65979, 10, -4 }, { 56872, 10, -4 }, { 40969, 10, -4 }, { 47098, 10, -4 } }, y { { -21464, 10, -4 }, { -4432, 10, -4 }, { 32112, 10, -4 }, { -2644, 10, -4 }, { -19798, 10, -4 }, { 8875, 10, -4 }, { 7714, 10, -4 }, { -11824, 10, -4 }, { 2, 10, -4 }, { -9419, 10, -4 }, { 18884, 10, -4 }, { -8279, 10, -4 }, { 1829, 10, -4 }, { -16667, 10, -4 }, { -5463, 10, -4 }, { -14692, 10, -4 }, { -95, 10, -2 }, { 41676, 10, -4 }, { -5316, 10, -4 }, { 2735, 10, -4 }, { 15672, 10, -4 }, { 12534, 10, -4 }, { 2275, 10, -4 }, { 17596, 10, -4 }, { -905, 10, -3 }, { -22631, 10, -4 }, { 19235, 10, -4 }, { 15612, 10, -4 }, { 8965, 10, -4 }, { -23924, 10, -4 }, { 35295, 10, -4 }, { -395, 10, -3 }, { -20374, 10, -4 }, { 38762, 10, -4 }, { 51505, 10, -4 }, { 42688, 10, -4 }, { -14149, 10, -4 }, { 703, 10, -4 }, { -3343, 10, -4 }, { 5106, 10, -4 }, { 21452, 10, -4 }, { 13781, 10, -4 }, { 21855, 10, -4 } }, z { { 9347, 10, -4 }, { -754, 10, -4 }, { 783, 10, -4 }, { -6951, 10, -4 }, { 4745, 10, -4 }, { -5799, 10, -4 }, { -13923, 10, -4 }, { 7271, 10, -4 }, { -6801, 10, -4 }, { 305, 10, -3 }, { 5757, 10, -4 }, { -352, 10, -4 }, { -10406, 10, -4 }, { 9351, 10, -4 }, { -41, 10, -2 }, { 5794, 10, -4 }, { -3712, 10, -4 }, { 11719, 10, -4 }, { -9684, 10, -4 }, { 74, 10, -4 }, { 459, 10, -3 }, { -12725, 10, -4 }, { -23219, 10, -4 }, { -16886, 10, -4 }, { 17835, 10, -4 }, { 6236, 10, -4 }, { 11145, 10, -4 }, { 12978, 10, -4 }, { -18158, 10, -4 }, { 17084, 10, -4 }, { -5706, 10, -4 }, { -692, 10, -3 }, { 10726, 10, -4 }, { 18666, 10, -4 }, { 7678, 10, -4 }, { 17234, 10, -4 }, { -13022, 10, -4 }, { -18662, 10, -4 }, { 8869, 10, -4 }, { -4918, 10, -4 }, { 10768, 10, -4 }, { 1059, 10, -3 }, { -3991, 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 "03E41A7800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 391777, 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 { 40844, 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 { "10670039 82 18336846225553786788", "11112241 14 17414138437502096192", "12166972 35 17748829622937028196", "12236239 1 16630813230859521087", "12516196 113 18413108390009103143", "12553582 1 18342444950776814047", "12788726 201 18268988674979708305", "128620 24 18335138691799534742", "13134695 92 18341890840240439413", "13533116 47 17749379340075442938", "14178342 30 17831564389239683882", "14787075 74 18189616210375795806", "14840074 17 17775006842425214484", "15196674 1 17968094187907407631", "15927050 60 17404305591125178876", "17349148 13 12829485926856588654", "17492 89 18267583494846100846", "17980427 23 17274559680268710153", "1813 80 17774738522817163485", "18785283 64 17902795498241303833", "200 152 18334857207832014807", "20510252 161 18335419019676865027", "20600515 1 17916608534087351815", "21029758 11 18410292527824069121", "21033650 10 14202238190052975198", "21049683 271 18189905395056459381", "221357 26 18201443567420787212", "22182937 141 18056487145154085552", "23175994 123 18412831304657566277", "23352939 185 18060422434297061632", "23402539 116 18342454846196795783", "23557571 272 18409457964012501966", "23558518 356 18118700824219559930", "23559900 14 18113614552444785522", "23566358 27 17837486715644284135", "283562 15 18337675217552768827", "312423 11 18265619775868852158", "34934 24 18410006671590989046", "392239 28 18409731798347777768", "5104073 3 18040713610943493674", "5283173 99 18114736049598680549", "532947 4 18054500584976728600", "5486654 2 18335425707394911398", "59755656 215 18333454227612972678", "68521 5 18340491067011182325", "81228 2 18124322614451266769", "9709674 26 18122624959644685382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4161, 10, -1 }, { 1086, 10, -2 }, { 311, 10, -2 }, { 112, 10, -2 }, { 678, 10, -2 }, { 408, 10, -2 }, { -6, 10, -2 }, { -318, 10, -2 }, { -107, 10, -2 }, { -41, 10, -2 }, { 166, 10, -2 }, { -35, 10, -2 }, { 16, 10, -2 }, { 43, 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 { 860226, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2407, 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 { 2, 108, 110, 105, 30, 100, 73, 124, 15, 133, 116, 29, 111, 12, 59, 72, 66, 25, 87, 135, 151, 129, 63, 3, 79, 32, 44, 104, 14, 13, 70, 96, 61, 38, 75, 76, 115, 89, 150, 144, 41, 82, 18, 48, 146, 90, 134, 39, 142, 33, 45, 17, 24, 98, 123, 52, 20, 97, 56, 127, 21, 86, 60, 22, 91, 138, 11, 49, 117, 37, 107, 131, 4, 64, 69, 34, 143, 54, 55, 19, 92, 46, 84, 5, 141, 58, 125, 120, 31, 40, 57, 78, 68, 27, 26, 137, 114, 67, 62, 42, 122, 85, 10, 7, 140, 121, 106, 102, 130, 80, 47, 43, 119, 112, 136, 77, 93, 9, 95, 132, 113, 1, 8, 16, 99, 149, 118, 6, 83, 147, 50, 94, 148, 126, 101, 35, 128, 81, 145, 36, 109, 51, 139, 23, 71, 65, 74, 103, 88, 28, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 -0.14", "11 0.27", "12 0.46", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.34", "18 0.27", "19 0.18", "2 -0.82", "29 0.15", "3 -0.9", "30 0.15", "31 0.36", "32 0.15", "33 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.14", "8 0.51", "9 -0.14" } }, { 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 { 58, 10, -1 } }, { 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 21 hydrophobe", "1 3 cation", "1 3 donor", "3 2 4 12 cation", "3 4 5 17 cation", "5 1 4 5 12 17 rings", "6 2 6 7 8 9 10 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 21, 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 } } }