PC-Compounds ::= { { id { id cid 71087870 }, 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 }, element { f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15 }, aid2 { 12, 6, 14, 16, 5, 6, 17, 18, 7, 8, 9, 10, 19, 11, 20, 13, 21, 12, 22, 12, 23, 15, 24, 15, 16, 25 }, order { single, double, single, triple, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -47703, 10, -4 }, { 16616, 10, -4 }, { 39125, 10, -4 }, { -2175, 10, -4 }, { -14256, 10, -4 }, { 10471, 10, -4 }, { -1622, 10, -3 }, { -23592, 10, -4 }, { 15049, 10, -4 }, { -27519, 10, -4 }, { -34892, 10, -4 }, { -36855, 10, -4 }, { 26683, 10, -4 }, { 27894, 10, -4 }, { 33289, 10, -4 }, { 34086, 10, -4 }, { -509, 10, -4 }, { -3904, 10, -4 }, { -9056, 10, -4 }, { -22179, 10, -4 }, { 9821, 10, -4 }, { -29055, 10, -4 }, { -4216, 10, -3 }, { 30591, 10, -4 }, { 42374, 10, -4 } }, y { { -11679, 10, -4 }, { -2538, 10, -4 }, { -27065, 10, -4 }, { 10976, 10, -4 }, { 4967, 10, -4 }, { 9495, 10, -4 }, { -8837, 10, -4 }, { 13145, 10, -4 }, { 20265, 10, -4 }, { -14462, 10, -4 }, { 7522, 10, -4 }, { -6281, 10, -4 }, { 18578, 10, -4 }, { -3804, 10, -4 }, { 6345, 10, -4 }, { -16628, 10, -4 }, { 6258, 10, -4 }, { 21569, 10, -4 }, { -15333, 10, -4 }, { 23913, 10, -4 }, { 29768, 10, -4 }, { -25207, 10, -4 }, { 13885, 10, -4 }, { 26779, 10, -4 }, { 4941, 10, -4 } }, z { { 1028, 10, -3 }, { -5891, 10, -4 }, { 133, 10, -4 }, { -13654, 10, -4 }, { -7304, 10, -4 }, { -5435, 10, -4 }, { -7729, 10, -4 }, { -938, 10, -4 }, { 1983, 10, -4 }, { -1793, 10, -4 }, { 4998, 10, -4 }, { 4571, 10, -4 }, { 9408, 10, -4 }, { 1454, 10, -4 }, { 9192, 10, -4 }, { 726, 10, -4 }, { -23436, 10, -4 }, { -15981, 10, -4 }, { -12688, 10, -4 }, { -511, 10, -4 }, { 2108, 10, -4 }, { -2129, 10, -4 }, { 996, 10, -3 }, { 15355, 10, -4 }, { 14959, 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 "043CB6FE00000001" }, { 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 { 336831, 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 { 20298, 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 { "10366900 7 18127687355880818921", "10799339 124 18342174479368853721", "1100329 8 15890811819093997413", "11543360 7 10953461847052072345", "12006461 19 18260553302995773195", "12251169 10 18271524298800632437", "12507560 40 18412260636363369717", "12633257 1 17989215823815192779", "12670546 177 8574433093525852385", "12892183 10 18343584070524253065", "13296908 3 18040707052581173188", "13533116 47 18341610456148550315", "13675066 3 18260829341208499337", "13764800 53 13973409131370285389", "14252887 29 18187645846662517736", "14289901 80 18200026373440226609", "15239191 94 17749106656073470626", "15375462 189 18413105052866779182", "15527383 91 18272367543057642248", "17804303 29 18339086986203742247", "1813 80 17385445414290448780", "19107657 162 17968379056187279195", "193927 3 17241062001902957027", "20281475 54 18261396620030077908", "20361792 2 16588298423470071373", "20442098 301 18341604962299628006", "20559304 39 18336271261400457853", "20645477 56 11024107668233717277", "20645477 70 18264467598782179583", "20871998 22 18261109673191367476", "21065199 12 18412260653400768897", "22169311 14 18342175523056533941", "22445834 79 18341609364635753773", "23227448 37 10447631492808320187", "23559900 14 18409725149321918533", "31174 14 18411412947105066540", "43658 37 8357961256881293214", "458136 41 18267020747045909320", "5104073 3 18342179955763172331", "5262128 65 11675420882780319712", "6049 1 18260818264066292036", "7097593 13 18272365416542558444" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31204, 10, -2 }, { 805, 10, -2 }, { 226, 10, -2 }, { 103, 10, -2 }, { 262, 10, -2 }, { 64, 10, -2 }, { -8, 10, -2 }, { 368, 10, -2 }, { 284, 10, -2 }, { -202, 10, -2 }, { 17, 10, -2 }, { 2, 10, -1 }, { -19, 10, -2 }, { 59, 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 { 672244, 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 { 1713, 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 { 1, 6, 3, 11, 10, 9, 8, 5, 2, 4, 7 } } } } }, 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 { "23", "1 -0.19", "10 -0.15", "11 -0.15", "12 0.19", "13 -0.15", "14 0.38", "15 -0.15", "16 0.48", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.56", "4 0.29", "5 -0.14", "6 0.17", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 6 9 13 14 15 rings", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }