PC-Compounds ::= { { id { id cid 70589863 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 9, 10, 12, 16, 37, 16, 17, 8, 9, 12, 11, 17, 36, 10, 13, 16, 11, 25, 14, 15, 12, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 18, 19, 38, 39, 20, 21, 22, 40, 23, 41, 24, 42, 24, 43, 44 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 10, bottom 13, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 6, bottom 11, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 9, bottom 12, below 26, parity clockwise, 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 }, conformers { { x { { -3865, 10, -4 }, { -23449, 10, -4 }, { -47692, 10, -4 }, { -48902, 10, -4 }, { 20085, 10, -4 }, { -22835, 10, -4 }, { 6129, 10, -4 }, { -27448, 10, -4 }, { -12054, 10, -4 }, { -20242, 10, -4 }, { -6411, 10, -4 }, { -19106, 10, -4 }, { -24691, 10, -4 }, { -27392, 10, -4 }, { -17384, 10, -4 }, { -42381, 10, -4 }, { 1853, 10, -3 }, { 29913, 10, -4 }, { 37674, 10, -4 }, { 33826, 10, -4 }, { 48713, 10, -4 }, { 41018, 10, -4 }, { 55905, 10, -4 }, { 52058, 10, -4 }, { -15676, 10, -4 }, { -6325, 10, -4 }, { -14026, 10, -4 }, { -28073, 10, -4 }, { -30033, 10, -4 }, { -3659, 10, -3 }, { -30125, 10, -4 }, { -21108, 10, -4 }, { -10978, 10, -4 }, { -26674, 10, -4 }, { -12316, 10, -4 }, { 5918, 10, -4 }, { -57431, 10, -4 }, { 26334, 10, -4 }, { 36555, 10, -4 }, { 25225, 10, -4 }, { 51801, 10, -4 }, { 38016, 10, -4 }, { 64498, 10, -4 }, { 57656, 10, -4 } }, y { { 8002, 10, -4 }, { -25263, 10, -4 }, { 16837, 10, -4 }, { -4549, 10, -4 }, { -18066, 10, -4 }, { -7852, 10, -4 }, { -18664, 10, -4 }, { 4941, 10, -4 }, { -81, 10, -2 }, { 15932, 10, -4 }, { -20224, 10, -4 }, { -19286, 10, -4 }, { 5965, 10, -4 }, { 1917, 10, -3 }, { 29074, 10, -4 }, { 4902, 10, -4 }, { -177, 10, -2 }, { -161, 10, -2 }, { -3329, 10, -4 }, { 8226, 10, -4 }, { -306, 10, -3 }, { 20054, 10, -4 }, { 8767, 10, -4 }, { 20324, 10, -4 }, { -10098, 10, -4 }, { -29394, 10, -4 }, { 484, 10, -3 }, { 15504, 10, -4 }, { -1831, 10, -4 }, { 24869, 10, -4 }, { 10171, 10, -4 }, { 25357, 10, -4 }, { 27685, 10, -4 }, { 33805, 10, -4 }, { 36275, 10, -4 }, { -1821, 10, -3 }, { 17016, 10, -4 }, { -16694, 10, -4 }, { -24748, 10, -4 }, { 8142, 10, -4 }, { -11992, 10, -4 }, { 29054, 10, -4 }, { 898, 10, -3 }, { 29533, 10, -4 } }, z { { 96, 10, -2 }, { -13825, 10, -4 }, { -5079, 10, -4 }, { 2713, 10, -4 }, { 15759, 10, -4 }, { 2122, 10, -4 }, { -2775, 10, -4 }, { -3349, 10, -4 }, { 1202, 10, -3 }, { 5204, 10, -4 }, { 4525, 10, -4 }, { -4245, 10, -4 }, { -18455, 10, -4 }, { 1847, 10, -3 }, { -2143, 10, -4 }, { -1467, 10, -4 }, { 358, 10, -3 }, { -6307, 10, -4 }, { -4448, 10, -4 }, { -11246, 10, -4 }, { 4073, 10, -4 }, { -9523, 10, -4 }, { 5796, 10, -4 }, { -1002, 10, -4 }, { 22151, 10, -4 }, { 10548, 10, -4 }, { -20699, 10, -4 }, { -22643, 10, -4 }, { -24017, 10, -4 }, { 16765, 10, -4 }, { 24087, 10, -4 }, { 24997, 10, -4 }, { -10921, 10, -4 }, { -55, 10, -2 }, { 4398, 10, -4 }, { -12934, 10, -4 }, { -3919, 10, -4 }, { -16657, 10, -4 }, { -5055, 10, -4 }, { -17889, 10, -4 }, { 9439, 10, -4 }, { -14809, 10, -4 }, { 12435, 10, -4 }, { 342, 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 "04351DA700000002" }, { 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 { 745345, 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 { 54454, 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 { "10498660 4 18272092733838584850", "10670039 82 18337129899295153588", "10673678 19 17977375046179563749", "11370993 70 18408603652231132668", "11640471 11 18335425638517068586", "12173636 292 18200877275181008319", "12403814 3 17967247590271891743", "12633257 1 18333168358747152508", "12788726 201 17417816089000702137", "13224815 77 18336273405153036664", "13583140 156 17240207603615717096", "13617811 41 18339067247110004473", "14251764 38 18409169935353904388", "14420673 8 8285388043688236224", "14767858 380 18270665555119475175", "14787075 74 18334859450543616587", "14790565 3 18199759033655042137", "15840311 113 18123482575258322013", "17492 54 18340749499910051343", "17959699 21 18409729556221790026", "20511986 3 18337656595086490464", "20715895 44 18263076639237523860", "21033648 29 16878223056745477094", "21623110 236 18409457994035302161", "21864079 5 18194969539059653512", "22749437 52 18409452483961370532", "23227448 37 18408887368737725343", "235170 7 16702035213794018924", "23557571 272 18130224981610573446", "23559900 14 18270681940093206830", "3680242 22 18334012757696419416", "4340502 62 17095531673474001675", "46194498 28 14548438250777912418", "474 4 18113623400098144186", "5104073 3 17968382230431790563", "9981440 41 18335418028146653474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46432, 10, -2 }, { 1092, 10, -2 }, { 292, 10, -2 }, { 135, 10, -2 }, { 902, 10, -2 }, { 5, 10, -2 }, { 4, 10, -2 }, { 504, 10, -2 }, { -83, 10, -2 }, { -33, 10, -2 }, { -1, 10, -1 }, { -48, 10, -2 }, { 12, 10, -2 }, { -85, 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 { 97737, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2641, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 6, 16, 20, 19, 8, 24, 22, 17, 21, 25, 4, 11, 23, 5, 12, 18, 1, 7, 10, 15, 9, 13, 14, 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 { "28", "1 -0.45", "10 0.23", "11 0.28", "12 0.58", "16 0.66", "17 0.57", "18 0.2", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.65", "36 0.37", "37 0.5", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.59", "7 -0.65", "8 0.36", "9 0.44" } }, { 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 { 58, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 10 14 15 hydrophobe", "3 3 4 16 anion", "4 6 9 11 12 rings", "6 19 20 21 22 23 24 rings", "7 1 6 8 9 10 11 12 rings" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }