PC-Compounds ::= { { id { id cid 54547535 }, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 21, 53, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 16, 15, 39, 17, 40, 41, 42, 43, 44, 18, 45, 46, 19, 20, 47, 48, 49, 21, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 13, rbottom 38, parity any, type planar }, planar { left 13, ltop 12, lbottom 16, right 14, rtop 15, rbottom 39, parity any, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 50, parity any, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -54132, 10, -4 }, { 39596, 10, -4 }, { 51261, 10, -4 }, { 50311, 10, -4 }, { 25999, 10, -4 }, { 37321, 10, -4 }, { 25108, 10, -4 }, { 39957, 10, -4 }, { 42297, 10, -4 }, { 14236, 10, -4 }, { 12291, 10, -4 }, { 3552, 10, -4 }, { -8664, 10, -4 }, { -18444, 10, -4 }, { -31767, 10, -4 }, { -9544, 10, -4 }, { -4353, 10, -3 }, { -43881, 10, -4 }, { -4572, 10, -3 }, { -42889, 10, -4 }, { -43356, 10, -4 }, { 51234, 10, -4 }, { 60926, 10, -4 }, { 5881, 10, -3 }, { 50866, 10, -4 }, { 38347, 10, -4 }, { 35793, 10, -4 }, { 50115, 10, -4 }, { 36738, 10, -4 }, { 33599, 10, -4 }, { 522, 10, -2 }, { 34953, 10, -4 }, { 41829, 10, -4 }, { 14193, 10, -4 }, { 13687, 10, -4 }, { 3942, 10, -4 }, { 9499, 10, -4 }, { 3894, 10, -4 }, { -16818, 10, -4 }, { -33075, 10, -4 }, { -32134, 10, -4 }, { -1268, 10, -4 }, { -18706, 10, -4 }, { -9117, 10, -4 }, { -52923, 10, -4 }, { -43213, 10, -4 }, { -3646, 10, -3 }, { -5354, 10, -3 }, { -48808, 10, -4 }, { -41606, 10, -4 }, { -44692, 10, -4 }, { -34045, 10, -4 }, { -53984, 10, -4 } }, y { { 31101, 10, -4 }, { -5508, 10, -4 }, { 4748, 10, -4 }, { 14295, 10, -4 }, { 1279, 10, -4 }, { 22178, 10, -4 }, { 13921, 10, -4 }, { -12095, 10, -4 }, { -16409, 10, -4 }, { -6864, 10, -4 }, { 21496, 10, -4 }, { -7098, 10, -4 }, { -14975, 10, -4 }, { -13955, 10, -4 }, { -2096, 10, -3 }, { -2367, 10, -3 }, { -11104, 10, -4 }, { -177, 10, -3 }, { -8514, 10, -4 }, { 11543, 10, -4 }, { 22361, 10, -4 }, { 10643, 10, -4 }, { -441, 10, -4 }, { 21217, 10, -4 }, { 8803, 10, -4 }, { 30133, 10, -4 }, { 27105, 10, -4 }, { -1539, 10, -3 }, { -5085, 10, -4 }, { -20996, 10, -4 }, { -20902, 10, -4 }, { -24525, 10, -4 }, { -12392, 10, -4 }, { -12596, 10, -4 }, { 32107, 10, -4 }, { 18274, 10, -4 }, { 20866, 10, -4 }, { -1579, 10, -4 }, { -7386, 10, -4 }, { -28073, 10, -4 }, { -26939, 10, -4 }, { -30851, 10, -4 }, { -29564, 10, -4 }, { -17547, 10, -4 }, { -16773, 10, -4 }, { -5379, 10, -4 }, { -13344, 10, -4 }, { -16156, 10, -4 }, { -1651, 10, -4 }, { 152, 10, -2 }, { 18696, 10, -4 }, { 28108, 10, -4 }, { 38251, 10, -4 } }, z { { -5539, 10, -4 }, { -4569, 10, -4 }, { -4364, 10, -4 }, { 7402, 10, -4 }, { -1677, 10, -4 }, { 6683, 10, -4 }, { 3171, 10, -4 }, { -18577, 10, -4 }, { 6057, 10, -4 }, { -4252, 10, -4 }, { 577, 10, -3 }, { 3871, 10, -4 }, { 202, 10, -3 }, { 11263, 10, -4 }, { 11667, 10, -4 }, { -10246, 10, -4 }, { 11836, 10, -4 }, { -136, 10, -4 }, { -13454, 10, -4 }, { 1691, 10, -4 }, { -8619, 10, -4 }, { -13641, 10, -4 }, { -4067, 10, -4 }, { 7312, 10, -4 }, { 1687, 10, -3 }, { -812, 10, -4 }, { 16367, 10, -4 }, { -2108, 10, -3 }, { -26366, 10, -4 }, { -19157, 10, -4 }, { 4684, 10, -4 }, { 543, 10, -3 }, { 16236, 10, -4 }, { -13449, 10, -4 }, { 3365, 10, -4 }, { -504, 10, -4 }, { 16334, 10, -4 }, { 13244, 10, -4 }, { 19819, 10, -4 }, { 348, 10, -3 }, { 2086, 10, -3 }, { -10462, 10, -4 }, { -10842, 10, -4 }, { -19322, 10, -4 }, { 12154, 10, -4 }, { 21202, 10, -4 }, { -16665, 10, -4 }, { -12772, 10, -4 }, { -21367, 10, -4 }, { 11875, 10, -4 }, { -18809, 10, -4 }, { -8252, 10, -4 }, { -12129, 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 "0340544F00000001" }, { 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 { 406674, 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 { 35541, 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 { "11089746 13 18410285926449155978", "12107183 9 17824813438973089051", "12403259 415 18411145727272251097", "12596602 18 14996579425041699473", "13073987 5 18187363237719748994", "13402501 40 18410291398422386725", "13583140 156 18337115682109644611", "13675066 3 18264497345873598290", "14251757 17 18412265025471676577", "14251764 38 18336265742705092613", "14466204 15 18334570257088285832", "14573314 32 18333734640946192870", "15081414 286 18200889473315754336", "17349148 13 16702313359638506634", "17844677 252 18261119615903228153", "20645477 56 18271249442268447507", "20645477 70 17917723413308969470", "21033648 144 17845088661133034880", "21033648 29 18342167899405259497", "21054139 6 12751520669896548428", "21279426 13 18337393725470132822", "21315764 268 18408600392245628705", "21421861 104 17750217150781806250", "221357 26 18341891926872251353", "22289505 5 18343305864555516772", "23402539 116 15984834726255597747", "23559900 14 17632591465467438502", "2838139 119 18265604404301946573", "328310 1195 18131347496845576069", "351380 180 18410854399809433371", "508706 21 18261106383684430837", "5104073 3 17967810531086869786", "5283173 99 18409448076660462161", "90127 26 18410300228262938322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4263, 10, -1 }, { 1337, 10, -2 }, { 295, 10, -2 }, { 128, 10, -2 }, { 352, 10, -2 }, { 152, 10, -2 }, { 23, 10, -2 }, { 483, 10, -2 }, { 125, 10, -2 }, { 213, 10, -2 }, { 8, 10, -2 }, { 3, 10, -1 }, { -46, 10, -2 }, { 208, 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 { 842494, 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 { 2547, 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 { 1, 71, 59, 65, 61, 79, 5, 33, 48, 112, 51, 36, 67, 69, 16, 92, 21, 105, 119, 62, 93, 109, 54, 30, 103, 46, 44, 39, 107, 23, 2, 53, 41, 80, 101, 10, 19, 116, 111, 50, 85, 100, 17, 121, 84, 125, 63, 3, 86, 24, 12, 60, 49, 81, 55, 106, 123, 6, 68, 13, 91, 113, 88, 124, 56, 18, 108, 58, 57, 38, 98, 15, 70, 78, 42, 77, 97, 90, 34, 11, 110, 31, 75, 32, 115, 29, 20, 43, 87, 47, 8, 99, 40, 9, 64, 66, 102, 117, 89, 26, 37, 72, 45, 14, 52, 122, 35, 4, 7, 94, 118, 82, 96, 27, 114, 28, 120, 83, 25, 74, 95, 104, 73, 76, 22 } } } } }, 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 { "22", "1 -0.68", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 -0.29", "15 0.14", "16 0.14", "17 0.14", "18 -0.28", "19 0.14", "2 0.14", "20 -0.29", "21 0.42", "34 0.15", "38 0.15", "39 0.15", "5 -0.14", "50 0.15", "53 0.4", "6 0.14", "7 -0.28" } }, { 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 { 68, 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 { "7", "1 1 acceptor", "1 1 donor", "1 16 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "4 14 15 17 18 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }