PC-Compounds ::= { { id { id cid 60567135 }, 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 }, element { s, f, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24 }, aid2 { 14, 24, 15, 24, 24, 13, 22, 10, 13, 26, 11, 22, 31, 12, 13, 15, 14, 18, 12, 16, 25, 19, 17, 17, 27, 29, 20, 28, 21, 30, 21, 32, 33, 23, 34, 35, 36, 37 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 33277, 10, -4 }, { 49, 10, -4 }, { 40301, 10, -4 }, { 4442, 10, -3 }, { -1643, 10, -4 }, { -64078, 10, -4 }, { 1116, 10, -3 }, { -4902, 10, -3 }, { -12698, 10, -4 }, { 24188, 10, -4 }, { -36615, 10, -4 }, { -25097, 10, -4 }, { -71, 10, -3 }, { 35028, 10, -4 }, { -11816, 10, -4 }, { -35733, 10, -4 }, { -23333, 10, -4 }, { 26019, 10, -4 }, { 47702, 10, -4 }, { 38694, 10, -4 }, { 49535, 10, -4 }, { -61562, 10, -4 }, { -72556, 10, -4 }, { 4449, 10, -3 }, { -25852, 10, -4 }, { 10612, 10, -4 }, { -44191, 10, -4 }, { 18266, 10, -4 }, { -22628, 10, -4 }, { 56306, 10, -4 }, { -4883, 10, -3 }, { 4014, 10, -3 }, { 59397, 10, -4 }, { -8214, 10, -3 }, { -73128, 10, -4 }, { -70549, 10, -4 }, { 54784, 10, -4 } }, y { { -1386, 10, -3 }, { -1707, 10, -3 }, { -21468, 10, -4 }, { -35857, 10, -4 }, { 22549, 10, -4 }, { -11272, 10, -4 }, { 4764, 10, -4 }, { 6869, 10, -4 }, { 2667, 10, -4 }, { 1029, 10, -3 }, { 85, 10, -3 }, { 8683, 10, -4 }, { 10864, 10, -4 }, { 2991, 10, -4 }, { -11184, 10, -4 }, { -13, 10, -1 }, { -19018, 10, -4 }, { 23399, 10, -4 }, { 88, 10, -2 }, { 29206, 10, -4 }, { 21908, 10, -4 }, { 706, 10, -4 }, { 10763, 10, -4 }, { -22581, 10, -4 }, { 19475, 10, -4 }, { -4792, 10, -4 }, { -19716, 10, -4 }, { 29765, 10, -4 }, { -29801, 10, -4 }, { 3386, 10, -4 }, { 17004, 10, -4 }, { 39409, 10, -4 }, { 26441, 10, -4 }, { 5603, 10, -4 }, { 17648, 10, -4 }, { 16394, 10, -4 }, { -18992, 10, -4 } }, z { { -12016, 10, -4 }, { 6264, 10, -4 }, { 12026, 10, -4 }, { -3747, 10, -4 }, { 7658, 10, -4 }, { -2438, 10, -4 }, { -733, 10, -4 }, { -2235, 10, -4 }, { 2799, 10, -4 }, { -1359, 10, -4 }, { -89, 10, -4 }, { 653, 10, -4 }, { 3566, 10, -4 }, { -6233, 10, -4 }, { 4201, 10, -4 }, { 1312, 10, -4 }, { 3457, 10, -4 }, { 3045, 10, -4 }, { -6702, 10, -4 }, { 2576, 10, -4 }, { -2297, 10, -4 }, { -3265, 10, -4 }, { -5606, 10, -4 }, { -839, 10, -4 }, { -504, 10, -4 }, { -4179, 10, -4 }, { 852, 10, -4 }, { 7023, 10, -4 }, { 4549, 10, -4 }, { -10554, 10, -4 }, { -3156, 10, -4 }, { 6012, 10, -4 }, { -2681, 10, -4 }, { -6651, 10, -4 }, { 2871, 10, -4 }, { -14764, 10, -4 }, { -1571, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C2E5F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 706902, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 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 { "10411042 1 18123471580083729862", "10595046 47 18272089443920289325", "10835480 77 18340767164657696569", "1100329 8 17908431255806527224", "11719270 70 18340766040235445496", "12107183 9 17910687470355826729", "12730499 353 18339650052263711616", "12788726 201 17703517618594599913", "13073987 5 18342182176462068153", "13533116 47 18413107242783083368", "14117953 113 18059014969346036334", "14790565 3 18339365137640897049", "14931854 50 18336563629210504758", "15183329 4 18131356298008999505", "15196674 1 18409730685951377531", "18222031 100 14189582957029577953", "18335252 98 18262525922057739435", "200 152 17203618115901818833", "20157964 124 18413108376770604725", "20369508 70 18410855430701778774", "20511986 3 17631442526796383252", "20554085 129 17987224711980370408", "20612939 158 18410575059452431443", "20645477 70 18273503377128960268", "21279426 13 18335983086986402175", "21285901 2 18259984864180156524", "21521239 73 18271516572966993495", "21859007 373 17678155136394842757", "2215653 11 18272093811611833797", "23081809 10 17918274256118679309", "23559900 14 18339643446968448952", "23622692 118 18270123388486288308", "239999 70 18059306456487300708", "3004659 81 18334296444528461558", "3014965 18 18410853231562342341", "34934 24 18270116945734618548", "3545911 37 18337393841292201789", "4073 2 18188776187507431259", "495365 180 17988636454328334600", "5104073 3 18408611370229374539", "59755656 215 18410016559138227332", "9709674 26 18337400447426526738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45424, 10, -2 }, { 1525, 10, -2 }, { 312, 10, -2 }, { 84, 10, -2 }, { 1992, 10, -2 }, { 11, 10, -1 }, { -4, 10, -2 }, { -88, 10, -2 }, { -33, 10, -1 }, { -543, 10, -2 }, { 33, 10, -2 }, { -39, 10, -2 }, { 15, 10, -2 }, { 45, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 954623, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 139, 71, 82, 24, 97, 116, 23, 55, 53, 137, 44, 60, 107, 123, 51, 113, 131, 117, 41, 73, 16, 145, 108, 92, 90, 124, 134, 138, 130, 36, 72, 122, 128, 140, 79, 104, 129, 22, 89, 81, 45, 56, 76, 75, 112, 133, 67, 99, 27, 74, 80, 28, 148, 101, 49, 149, 150, 118, 62, 121, 110, 111, 50, 32, 142, 120, 65, 103, 100, 127, 147, 106, 96, 119, 98, 34, 88, 85, 69, 77, 54, 91, 115, 25, 52, 126, 64, 125, 40, 83, 43, 102, 63, 35, 1, 11, 135, 114, 84, 144, 58, 86, 10, 141, 46, 87, 15, 47, 143, 42, 38, 132, 31, 105, 29, 4, 9, 78, 61, 18, 48, 26, 19, 95, 136, 59, 8, 68, 94, 13, 57, 21, 33, 5, 20, 37, 12, 30, 70, 39, 146, 3, 93, 66, 109, 7, 17, 14, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.33", "10 0.12", "11 0.12", "12 -0.15", "13 0.54", "14 0.1", "15 0.19", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.57", "23 0.06", "24 0.91", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "4 -0.34", "5 -0.57", "6 -0.57", "7 -0.55", "8 -0.55", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 10 14 18 19 20 21 rings", "6 9 11 12 15 16 17 rings" } } }, count { heavy-atom 24, 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 6 } } }