PC-Compounds ::= { { id { id cid 70904859 }, 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 }, element { o, o, 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 17, 39, 17, 4, 7, 8, 9, 5, 18, 19, 6, 10, 20, 11, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 12, 13, 32, 33, 34, 14, 35, 15, 36, 16, 37, 16, 38, 17 }, order { single, single, double, single, 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, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 10, below 20, 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 }, conformers { { x { { -42861, 10, -4 }, { -45113, 10, -4 }, { 28867, 10, -4 }, { 26752, 10, -4 }, { 1702, 10, -3 }, { 18574, 10, -4 }, { 33224, 10, -4 }, { 16349, 10, -4 }, { 40147, 10, -4 }, { 2496, 10, -4 }, { 10195, 10, -4 }, { -4372, 10, -4 }, { -3975, 10, -4 }, { -17711, 10, -4 }, { -17314, 10, -4 }, { -24183, 10, -4 }, { -38093, 10, -4 }, { 36603, 10, -4 }, { 2381, 10, -3 }, { 20234, 10, -4 }, { 29104, 10, -4 }, { 16048, 10, -4 }, { 35835, 10, -4 }, { 42003, 10, -4 }, { 25255, 10, -4 }, { 18778, 10, -4 }, { 12143, 10, -4 }, { 8587, 10, -4 }, { 37453, 10, -4 }, { 42213, 10, -4 }, { 49479, 10, -4 }, { -523, 10, -4 }, { 12289, 10, -4 }, { 12558, 10, -4 }, { 535, 10, -4 }, { 1183, 10, -4 }, { -22885, 10, -4 }, { -21964, 10, -4 }, { -52246, 10, -4 } }, y { { 6903, 10, -4 }, { 8218, 10, -4 }, { 13028, 10, -4 }, { -1298, 10, -4 }, { -10966, 10, -4 }, { -252, 10, -2 }, { 12605, 10, -4 }, { 21841, 10, -4 }, { 1971, 10, -3 }, { -6544, 10, -4 }, { -35758, 10, -4 }, { -4114, 10, -4 }, { -491, 10, -3 }, { -53, 10, -4 }, { -848, 10, -4 }, { 1579, 10, -4 }, { 5807, 10, -4 }, { -6189, 10, -4 }, { -425, 10, -4 }, { -11645, 10, -4 }, { -28212, 10, -4 }, { -25261, 10, -4 }, { 22611, 10, -4 }, { 6188, 10, -4 }, { 8804, 10, -4 }, { 32361, 10, -4 }, { 21312, 10, -4 }, { 19186, 10, -4 }, { 20409, 10, -4 }, { 2986, 10, -3 }, { 14009, 10, -4 }, { -34116, 10, -4 }, { -35831, 10, -4 }, { -45688, 10, -4 }, { -5342, 10, -4 }, { -6752, 10, -4 }, { 179, 10, -3 }, { 3, 10, -2 }, { 9756, 10, -4 } }, z { { 12719, 10, -4 }, { -9861, 10, -4 }, { 77, 10, -4 }, { 5854, 10, -4 }, { -1455, 10, -4 }, { 452, 10, -3 }, { -14658, 10, -4 }, { 1409, 10, -4 }, { 8258, 10, -4 }, { -1065, 10, -4 }, { -2607, 10, -4 }, { -12961, 10, -4 }, { 11184, 10, -4 }, { -12608, 10, -4 }, { 11537, 10, -4 }, { -359, 10, -4 }, { 15, 10, -4 }, { 6009, 10, -4 }, { 16403, 10, -4 }, { -11927, 10, -4 }, { 3817, 10, -4 }, { 15194, 10, -4 }, { -1829, 10, -3 }, { -15994, 10, -4 }, { -21131, 10, -4 }, { -534, 10, -4 }, { 11507, 10, -4 }, { -5787, 10, -4 }, { 18858, 10, -4 }, { 4673, 10, -4 }, { 7542, 10, -4 }, { -1161, 10, -4 }, { -1335, 10, -3 }, { 1354, 10, -4 }, { -22578, 10, -4 }, { 20564, 10, -4 }, { -21986, 10, -4 }, { 21287, 10, -4 }, { 12861, 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 "0439EC1B00000001" }, { 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 { 488073, 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 { 35608, 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 { "10980938 120 18409165497882067165", "11031198 65 18408608067119818356", "11132069 177 17967528016870465061", "12119455 92 18187352268546906100", "12633257 1 16660914582458339648", "12788726 201 17474106978570362782", "12895836 83 17680455491536405172", "13538477 17 17560504162486427487", "14289901 80 18411980231139230835", "15219456 202 18040998427557558843", "15309172 13 18335700610812877892", "15775835 57 18201717400922950708", "16945 1 18411135792749255143", "17134986 127 18336834203312025060", "1813 80 17627236650160719422", "18186145 218 18272094923765711524", "19049666 15 17679010500711743365", "19765921 60 18059569247654478106", "19784866 34 18271803561811235072", "19786989 88 18334284362363523239", "20559304 39 18199465476533816226", "20645476 183 17846492664657145815", "20645477 70 18263354811859066071", "20671657 1 18342739581106340430", "21041028 32 18050844425688688922", "21524375 3 18188764088943377866", "21639500 275 18410282610385925621", "2255824 54 18270681948419293398", "22854114 111 18413106156135485881", "23493267 7 17417821651241812783", "23557571 272 17459206165104524595", "23559900 14 16443636679130814318", "23598291 2 17844816884282077775", "25 1 18410295830485257688", "3060560 45 18412826876440964734", "458136 41 18335154084709187286", "474 4 18411415154523136393", "495365 180 18334852784157916671", "4990 188 13470685928177596981", "6049 1 17751078003323593527", "633830 44 18059589008677953781", "7364860 26 18339079276964610726", "77492 1 17703217443293163647", "81228 2 17398391309531550642", "81539 233 18407478864372588558", "8272917 22 18340773624361739147", "84936 182 18202278095997430304", "84936 31 18337391543500548910", "90316 7 13984654837631053255" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 712, 10, -2 }, { 269, 10, -2 }, { 129, 10, -2 }, { 492, 10, -2 }, { 256, 10, -2 }, { -16, 10, -2 }, { -504, 10, -2 }, { 3, 10, -1 }, { -278, 10, -2 }, { 5, 10, -2 }, { 24, 10, -2 }, { -21, 10, -2 }, { -2, 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 { 684951, 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 { 199, 10, 0 } } } } }, 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, 15, 10, 19, 13, 16, 11, 21, 20, 14, 17, 8, 5, 22, 12, 2, 23, 18, 6, 9, 4, 7, 3 } } } } }, 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 { "15", "1 -0.65", "10 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.09", "17 0.63", "2 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "5 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 { 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 11 hydrophobe", "1 2 acceptor", "3 1 2 17 anion", "4 3 4 5 6 hydrophobe", "4 3 7 8 9 hydrophobe", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 17, 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 3 } } }