PC-Compounds ::= { { id { id cid 71721503 }, 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 }, element { f, o, o, n, n, 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 }, charge { { aid 2, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 18, 18, 19, 19 }, aid2 { 20, 4, 4, 16, 17, 7, 8, 17, 21, 9, 22, 23, 10, 11, 12, 13, 14, 24, 15, 25, 18, 26, 19, 27, 16, 28, 16, 29, 20, 30, 20, 31 }, order { single, single, double, single, triple, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 17, below 21, 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 }, conformers { { x { { 39771, 10, -4 }, { -41006, 10, -4 }, { -43994, 10, -4 }, { -37987, 10, -4 }, { -4439, 10, -4 }, { 4533, 10, -4 }, { 16236, 10, -4 }, { -6742, 10, -4 }, { 22482, 10, -4 }, { -10274, 10, -4 }, { -13561, 10, -4 }, { 17596, 10, -4 }, { 33208, 10, -4 }, { -20625, 10, -4 }, { -23913, 10, -4 }, { -27445, 10, -4 }, { -49, 10, -3 }, { 23436, 10, -4 }, { 3905, 10, -3 }, { 34164, 10, -4 }, { 8574, 10, -4 }, { 12948, 10, -4 }, { 23954, 10, -4 }, { -5048, 10, -4 }, { -10986, 10, -4 }, { 9397, 10, -4 }, { 37091, 10, -4 }, { -231, 10, -2 }, { -29007, 10, -4 }, { 19663, 10, -4 }, { 47396, 10, -4 } }, y { { -31951, 10, -4 }, { -23414, 10, -4 }, { -17891, 10, -4 }, { -166, 10, -2 }, { 46128, 10, -4 }, { 21594, 10, -4 }, { 18445, 10, -4 }, { 11457, 10, -4 }, { 5073, 10, -4 }, { 3765, 10, -4 }, { 985, 10, -3 }, { -6076, 10, -4 }, { 3715, 10, -4 }, { -5533, 10, -4 }, { 553, 10, -4 }, { -7138, 10, -4 }, { 3534, 10, -3 }, { -18584, 10, -4 }, { -8792, 10, -4 }, { -19941, 10, -4 }, { 21213, 10, -4 }, { 19299, 10, -4 }, { 26208, 10, -4 }, { 4896, 10, -4 }, { 15766, 10, -4 }, { -5205, 10, -4 }, { 12318, 10, -4 }, { -11352, 10, -4 }, { -425, 10, -4 }, { -27259, 10, -4 }, { -9856, 10, -4 } }, z { { -2146, 10, -4 }, { -9889, 10, -4 }, { 11147, 10, -4 }, { 206, 10, -4 }, { -2, 10, -4 }, { -3785, 10, -4 }, { 5931, 10, -4 }, { -2729, 10, -4 }, { 3788, 10, -4 }, { -13816, 10, -4 }, { 9333, 10, -4 }, { 10598, 10, -4 }, { -5026, 10, -4 }, { -12843, 10, -4 }, { 10307, 10, -4 }, { -781, 10, -4 }, { -1648, 10, -4 }, { 8598, 10, -4 }, { -7027, 10, -4 }, { -215, 10, -4 }, { -14001, 10, -4 }, { 16385, 10, -4 }, { 4887, 10, -4 }, { -23277, 10, -4 }, { 18077, 10, -4 }, { 17663, 10, -4 }, { -10412, 10, -4 }, { -21684, 10, -4 }, { 19859, 10, -4 }, { 1393, 10, -3 }, { -13894, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0446621F00000002" }, { 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 { 526265, 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 { 30529, 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 { "107951 10 16673059478360232906", "11578080 2 17773574084280037888", "12403259 327 14908186373385155423", "12553582 1 18411695512950696958", "12596599 1 17986970573684443026", "12788726 201 17977648832652565289", "13533116 47 18122067765722738315", "13911987 19 17899436447817395596", "14178342 30 17829591887080649906", "14863182 85 18192713573560415556", "14866123 147 17834955274567143761", "15422964 175 18338506525695275456", "15906896 17 17908132183900418277", "16752209 62 17833815084830074521", "17818456 19 17988376914145341369", "1813 80 18271820037347727287", "20291156 8 18413952792994867811", "20645476 183 17471012476166498684", "20645477 70 17974836569914090447", "21665056 4 17617091404672905428", "21713013 43 17822291241030008038", "21731516 1 18341888559269614748", "2255824 54 17978510059188992469", "23379529 103 18199478679607104790", "23557571 272 18120627207299091352", "23598288 3 17902249822820050144", "23728640 28 17545308688530988984", "6443956 14 18335420201088445933", "7097593 13 18128540551519089585", "7364860 26 18050287269224747837", "81228 2 18121194525002786824", "8272917 22 18049727609638047533", "84936 31 17831294270093005077" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38262, 10, -2 }, { 717, 10, -2 }, { 401, 10, -2 }, { 116, 10, -2 }, { 69, 10, -2 }, { 373, 10, -2 }, { 5, 10, -2 }, { -833, 10, -2 }, { 25, 10, -2 }, { 16, 10, -2 }, { 8, 10, -2 }, { 47, 10, -2 }, { -24, 10, -2 }, { -7, 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 { 820765, 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 { 2106, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 6, 4, 13, 23, 8, 19, 5, 15, 22, 14, 3, 1, 9, 18, 21, 17, 20, 10, 11, 7, 16, 12 } } } } }, 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 { "28", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.13", "17 0.36", "18 -0.15", "19 -0.15", "2 -0.52", "20 0.19", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "4 0.91", "5 -0.56", "6 0.34", "7 0.14", "8 -0.14", "9 -0.14" } }, { 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 { 4, 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 { "6", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 5 acceptor", "6 8 10 11 14 15 16 rings", "6 9 12 13 18 19 20 rings" } } }, count { heavy-atom 20, 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 } } }