PC-Compounds ::= { { id { id cid 54676664 }, 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, 45 }, element { s, o, o, o, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28 }, aid2 { 5, 6, 9, 20, 13, 39, 14, 18, 10, 14, 15, 18, 19, 33, 42, 43, 11, 16, 13, 17, 13, 14, 18, 23, 29, 30, 21, 31, 22, 32, 20, 24, 25, 22, 34, 35, 28, 36, 26, 37, 27, 38, 27, 40, 41, 44, 45 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, double, single, single, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -3216, 10, -3 }, { 1862, 10, -4 }, { 13016, 10, -4 }, { -8927, 10, -4 }, { -18356, 10, -4 }, { -41606, 10, -4 }, { 2963, 10, -3 }, { -16421, 10, -4 }, { -32343, 10, -4 }, { 33511, 10, -4 }, { 24013, 10, -4 }, { 6676, 10, -4 }, { 1024, 10, -3 }, { 16668, 10, -4 }, { 39571, 10, -4 }, { 46628, 10, -4 }, { 27865, 10, -4 }, { -7092, 10, -4 }, { -30475, 10, -4 }, { -38736, 10, -4 }, { 50278, 10, -4 }, { 40895, 10, -4 }, { 41845, 10, -4 }, { -36025, 10, -4 }, { -52548, 10, -4 }, { -49838, 10, -4 }, { -581, 10, -2 }, { 39929, 10, -4 }, { 3604, 10, -3 }, { 48842, 10, -4 }, { 54526, 10, -4 }, { 20957, 10, -4 }, { -12858, 10, -4 }, { 60463, 10, -4 }, { 43695, 10, -4 }, { 45438, 10, -4 }, { -30369, 10, -4 }, { -59211, 10, -4 }, { 2831, 10, -4 }, { -54175, 10, -4 }, { -68856, 10, -4 }, { -23316, 10, -4 }, { -39201, 10, -4 }, { 41841, 10, -4 }, { 36438, 10, -4 } }, y { { -14798, 10, -4 }, { -17598, 10, -4 }, { 2688, 10, -3 }, { 18552, 10, -4 }, { -11236, 10, -4 }, { -16716, 10, -4 }, { 10728, 10, -4 }, { 3003, 10, -4 }, { -28661, 10, -4 }, { -2866, 10, -4 }, { -12064, 10, -4 }, { 5233, 10, -4 }, { -7601, 10, -4 }, { 15222, 10, -4 }, { 20244, 10, -4 }, { -7284, 10, -4 }, { -25459, 10, -4 }, { 9771, 10, -4 }, { 4753, 10, -4 }, { -28, 10, -2 }, { -20589, 10, -4 }, { -29683, 10, -4 }, { 1781, 10, -3 }, { 14232, 10, -4 }, { -875, 10, -4 }, { 16158, 10, -4 }, { 8604, 10, -4 }, { 2704, 10, -3 }, { 30488, 10, -4 }, { 19385, 10, -4 }, { -673, 10, -4 }, { -32943, 10, -4 }, { -4052, 10, -4 }, { -238, 10, -2 }, { -4004, 10, -3 }, { 8115, 10, -4 }, { 20484, 10, -4 }, { -6679, 10, -4 }, { -25281, 10, -4 }, { 23533, 10, -4 }, { 10092, 10, -4 }, { -32254, 10, -4 }, { -36001, 10, -4 }, { 24697, 10, -4 }, { 3702, 10, -3 } }, z { { 15966, 10, -4 }, { -14477, 10, -4 }, { -1312, 10, -4 }, { -19229, 10, -4 }, { 18852, 10, -4 }, { 26859, 10, -4 }, { -461, 10, -4 }, { -3207, 10, -4 }, { 5997, 10, -4 }, { -2534, 10, -4 }, { -7246, 10, -4 }, { -8051, 10, -4 }, { -9976, 10, -4 }, { -2992, 10, -4 }, { 4477, 10, -4 }, { 33, 10, -4 }, { -9275, 10, -4 }, { -10884, 10, -4 }, { -3286, 10, -4 }, { 5034, 10, -4 }, { -203, 10, -3 }, { -6685, 10, -4 }, { 19026, 10, -4 }, { -11883, 10, -4 }, { 4759, 10, -4 }, { -12158, 10, -4 }, { -3838, 10, -4 }, { 28519, 10, -4 }, { 2809, 10, -4 }, { -129, 10, -3 }, { 3438, 10, -4 }, { -1307, 10, -3 }, { 3152, 10, -4 }, { -57, 10, -4 }, { -8358, 10, -4 }, { 22347, 10, -4 }, { -18635, 10, -4 }, { 11078, 10, -4 }, { -8602, 10, -4 }, { -18851, 10, -4 }, { -4068, 10, -4 }, { 2658, 10, -4 }, { 8151, 10, -4 }, { 38935, 10, -4 }, { 26112, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03424CB800000002" }, { 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 { 781841, 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 { 55865, 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 { "11045977 3 18336548231077482494", "11112241 14 18058154197870394393", "11370993 144 18340214007466463401", "11796584 16 17458632176689649898", "12166972 35 17131546133718161586", "12236239 1 16630517406444391821", "12390115 104 17484515999780511328", "12422481 6 18265595737084187360", "12596602 18 16916781950500687557", "13140716 1 18128233732409922270", "13402501 40 18261678051925662591", "13533116 47 18273493451127411269", "13544592 145 18187086109719115293", "13583140 156 17773875483651504321", "14955137 171 17988368066639519830", "15361156 5 18260835894896142141", "15475509 84 17702387243395567216", "15880784 105 18131627898639534751", "17913733 40 18058723736556601832", "1813 80 16298105401840634661", "20681651 13 17703506709535929647", "21033648 29 18408601482993067073", "21065201 7 17748830700277408747", "21792961 116 18267875974320276166", "22122407 14 17560808697564674065", "23557571 272 18113336375496498077", "23559900 14 18113624456206295276", "3380486 145 18267595774541780153", "3383291 50 17821736065974948715", "3421961 26 18341609270631834948", "4015057 19 18340757209440066725", "469060 322 17837756086975737263", "508706 21 17821730542166794827", "5104073 3 18273209824530419075", "563151 74 17988629848484147120", "602551 16 17385725793976534958", "6823239 73 18113908151966064000", "9709674 26 18260835933925237711" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53579, 10, -2 }, { 1256, 10, -2 }, { 323, 10, -2 }, { 196, 10, -2 }, { 667, 10, -2 }, { 39, 10, -2 }, { 14, 10, -1 }, { 15, 10, -2 }, { 267, 10, -2 }, { -388, 10, -2 }, { 75, 10, -2 }, { 74, 10, -2 }, { -49, 10, -2 }, { 433, 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 { 1152221, 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 { 2956, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 79, 16, 11, 76, 46, 60, 44, 63, 77, 47, 75, 74, 35, 22, 23, 71, 26, 54, 51, 57, 81, 27, 25, 50, 41, 29, 78, 38, 18, 12, 48, 58, 45, 20, 52, 8, 37, 56, 17, 13, 53, 28, 49, 67, 34, 3, 68, 21, 64, 70, 33, 39, 61, 15, 30, 72, 80, 5, 73, 59, 55, 62, 24, 19, 65, 14, 10, 66, 43, 69, 32, 36, 4, 31, 42, 7, 40, 1, 9, 6 } } } } }, 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 { "43", "1 1.45", "10 0.12", "11 0.03", "12 0.03", "13 0.05", "14 0.62", "15 0.44", "16 -0.15", "17 -0.15", "18 0.62", "19 0.12", "2 -0.53", "20 -0.01", "21 -0.15", "22 -0.15", "23 -0.29", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.3", "3 -0.57", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.57", "40 0.15", "41 0.15", "42 0.42", "43 0.42", "44 0.15", "45 0.15", "5 -0.65", "6 -0.65", "7 -0.48", "8 -0.55", "9 -0.98" } }, { 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 { 6, 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 { "11", "1 2 donor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 10 11 16 17 21 22 rings", "6 19 20 24 25 26 27 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 7 } } }