PC-Compounds ::= { { id { id cid 71492033 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 10, 18, 8, 21, 16, 22, 18, 21, 7, 8, 23, 24, 13, 25, 26, 27, 28, 10, 11, 14, 15, 12, 29, 18, 19, 30, 31, 32, 17, 33, 16, 34, 17, 35, 20, 36, 21, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 12, lbottom 36, right 20, rtop 37, rbottom 21, parity opposite, type planar } }, 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 }, conformers { { x { { -26071, 10, -4 }, { 41368, 10, -4 }, { -64092, 10, -4 }, { -8078, 10, -4 }, { 36685, 10, -4 }, { 63012, 10, -4 }, { 78097, 10, -4 }, { 55391, 10, -4 }, { -2401, 10, -3 }, { -31718, 10, -4 }, { -10058, 10, -4 }, { -4574, 10, -4 }, { 85685, 10, -4 }, { -29936, 10, -4 }, { -4515, 10, -3 }, { -50991, 10, -4 }, { -43402, 10, -4 }, { -12735, 10, -4 }, { 9297, 10, -4 }, { 19287, 10, -4 }, { 33252, 10, -4 }, { -7126, 10, -3 }, { 59691, 10, -4 }, { 60399, 10, -4 }, { 81317, 10, -4 }, { 80674, 10, -4 }, { 58354, 10, -4 }, { 57472, 10, -4 }, { -4288, 10, -4 }, { 82924, 10, -4 }, { 96466, 10, -4 }, { 83585, 10, -4 }, { -24204, 10, -4 }, { -50442, 10, -4 }, { -47928, 10, -4 }, { 11214, 10, -4 }, { 17537, 10, -4 }, { -67128, 10, -4 }, { -71866, 10, -4 }, { -81509, 10, -4 } }, y { { -15463, 10, -4 }, { 1736, 10, -4 }, { 13413, 10, -4 }, { -29371, 10, -4 }, { -17336, 10, -4 }, { 11021, 10, -4 }, { 9477, 10, -4 }, { -216, 10, -4 }, { 5917, 10, -4 }, { -333, 10, -3 }, { 2818, 10, -4 }, { -8713, 10, -4 }, { 20477, 10, -4 }, { 17858, 10, -4 }, { -1006, 10, -4 }, { 10925, 10, -4 }, { 20342, 10, -4 }, { -18713, 10, -4 }, { -11628, 10, -4 }, { -3956, 10, -4 }, { -7622, 10, -4 }, { 337, 10, -3 }, { 20674, 10, -4 }, { 11159, 10, -4 }, { -252, 10, -4 }, { 9724, 10, -4 }, { -9904, 10, -4 }, { -144, 10, -4 }, { 10212, 10, -4 }, { 30343, 10, -4 }, { 19186, 10, -4 }, { 20274, 10, -4 }, { 25319, 10, -4 }, { -8742, 10, -4 }, { 29661, 10, -4 }, { -20778, 10, -4 }, { 5044, 10, -4 }, { 1865, 10, -4 }, { -5973, 10, -4 }, { 7005, 10, -4 } }, z { { -6222, 10, -4 }, { -478, 10, -4 }, { -3279, 10, -4 }, { -7734, 10, -4 }, { 11694, 10, -4 }, { -5244, 10, -4 }, { -3524, 10, -4 }, { 1636, 10, -4 }, { 5054, 10, -4 }, { -1878, 10, -4 }, { 7706, 10, -4 }, { 3607, 10, -4 }, { -10771, 10, -4 }, { 923, 10, -3 }, { -4762, 10, -4 }, { -57, 10, -3 }, { 6414, 10, -4 }, { -3827, 10, -4 }, { 6331, 10, -4 }, { 1918, 10, -4 }, { 5145, 10, -4 }, { -10449, 10, -4 }, { -1223, 10, -4 }, { -159, 10, -2 }, { -7416, 10, -4 }, { 7128, 10, -4 }, { -2554, 10, -4 }, { 124, 10, -2 }, { 13193, 10, -4 }, { -6913, 10, -4 }, { -9395, 10, -4 }, { -21513, 10, -4 }, { 14677, 10, -4 }, { -10212, 10, -4 }, { 97, 10, -2 }, { 11872, 10, -4 }, { -389, 10, -3 }, { -20481, 10, -4 }, { -4764, 10, -4 }, { -11726, 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 "0442E1C100000001" }, { 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 { 645505, 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 { 30474, 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 { "10 15 14273460297424849020", "10411042 1 17837488923311046647", "10429389 143 17603576401777454125", "106641 1 17603873312702712433", "10730089 173 18343303669357801560", "12236239 1 18333728000816172050", "12390115 104 17417255312938925657", "12596602 18 17821447941380872859", "12760667 363 9439401315547938369", "13288520 33 9799692592914968147", "13668630 136 13901905613814981196", "13685833 64 12031786968361547560", "14257110 125 18410855451765197474", "15048467 5 18333449846397469372", "15064981 194 18267600180477099368", "15183329 4 18060143120332010800", "15575132 122 18263078829924273309", "15716309 27 9223229646389710416", "15778101 99 18334016129409296130", "17780758 139 7997697471858011142", "18335252 98 18409454704459781099", "19427546 20 18338796839820585815", "19784866 240 12391510901548982338", "20281389 69 17894909607973760076", "20526848 3 18260833709264391324", "21033648 29 16081645578440946935", "21150785 3 18201718457257857477", "21267235 1 17917419961775532247", "21298829 104 18334581209113225676", "21781055 127 17416973833414475394", "22224240 67 15719392841033227922", "2297311 6 16558747902097215945", "23035841 295 9295285049551309653", "23198884 109 18131073727599097236", "23559900 14 17775277305189940432", "3004659 81 18200592472312096650", "335352 9 18201710757689783909", "3472631 163 18410859880293101036", "34797466 226 16486964124792753424", "351380 3 10663818568425617148", "4073 2 18040439914812484738", "543368 44 18335422369704006504", "5486654 2 18130499765729428119", "9953998 17 13407078132565368796" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4234, 10, -1 }, { 2104, 10, -2 }, { 22, 10, -1 }, { 97, 10, -2 }, { 3327, 10, -2 }, { 52, 10, -2 }, { 0, 10, 0 }, { -1565, 10, -2 }, { 736, 10, -2 }, { -1, 10, -2 }, { 16, 10, -2 }, { -5, 10, -2 }, { -4, 10, -2 }, { -198, 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 { 887148, 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 { 2395, 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 { 1, 13, 2, 44, 75, 36, 21, 26, 15, 9, 52, 39, 47, 74, 77, 45, 62, 34, 20, 49, 58, 53, 70, 65, 32, 7, 11, 67, 59, 17, 42, 16, 5, 56, 33, 3, 64, 48, 14, 69, 55, 37, 12, 19, 54, 68, 24, 57, 73, 41, 28, 31, 6, 4, 50, 63, 51, 66, 10, 35, 40, 60, 29, 23, 18, 25, 76, 30, 22, 61, 27, 8, 71, 72, 46, 43, 38 } } } } }, 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 { "25", "1 -0.23", "10 0.08", "11 -0.18", "12 0.01", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 0.71", "19 -0.15", "2 -0.43", "20 -0.14", "21 0.71", "22 0.28", "29 0.15", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.57", "8 0.28", "9 0.03" } }, { 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 { 7, 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 { "6", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 1 9 10 11 12 18 rings", "6 9 10 14 15 16 17 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }