PC-Compounds ::= { { id { id cid 68984559 }, 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 }, element { f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 25, 25, 9, 14, 12, 18, 11, 25, 12, 17, 19, 40, 41, 10, 12, 13, 10, 11, 26, 15, 15, 27, 16, 28, 29, 30, 20, 21, 18, 19, 31, 32, 33, 22, 34, 23, 35, 24, 36, 24, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 38, 39, 40, 41 }, conformers { { x { { 18421, 10, -4 }, { 34103, 10, -4 }, { 13414, 10, -4 }, { -43377, 10, -4 }, { 17642, 10, -4 }, { -37727, 10, -4 }, { -62907, 10, -4 }, { -20436, 10, -4 }, { 3058, 10, -4 }, { -975, 10, -3 }, { 5182, 10, -4 }, { -33684, 10, -4 }, { -18312, 10, -4 }, { 16316, 10, -4 }, { -5503, 10, -4 }, { 31038, 10, -4 }, { -51171, 10, -4 }, { -54644, 10, -4 }, { -59727, 10, -4 }, { 36089, 10, -4 }, { 39673, 10, -4 }, { 49776, 10, -4 }, { 5336, 10, -3 }, { 58412, 10, -4 }, { 20756, 10, -4 }, { -1134, 10, -3 }, { -2639, 10, -3 }, { 13319, 10, -4 }, { 10622, 10, -4 }, { -4342, 10, -4 }, { -63787, 10, -4 }, { -54804, 10, -4 }, { -69149, 10, -4 }, { 29466, 10, -4 }, { 35859, 10, -4 }, { 53711, 10, -4 }, { 60085, 10, -4 }, { 69069, 10, -4 }, { 15576, 10, -4 }, { -6878, 10, -3 }, { -54321, 10, -4 } }, y { { 44736, 10, -4 }, { 33895, 10, -4 }, { -5269, 10, -4 }, { 10157, 10, -4 }, { 22121, 10, -4 }, { -11489, 10, -4 }, { -27643, 10, -4 }, { 6409, 10, -4 }, { 3139, 10, -4 }, { -2098, 10, -4 }, { 16883, 10, -4 }, { 998, 10, -4 }, { 20153, 10, -4 }, { -15363, 10, -4 }, { 2539, 10, -3 }, { -18257, 10, -4 }, { -10523, 10, -4 }, { 2602, 10, -4 }, { -22461, 10, -4 }, { -2812, 10, -3 }, { -1108, 10, -3 }, { -30804, 10, -4 }, { -13763, 10, -4 }, { -23625, 10, -4 }, { 34011, 10, -4 }, { -12818, 10, -4 }, { 27106, 10, -4 }, { -12243, 10, -4 }, { -24412, 10, -4 }, { 36167, 10, -4 }, { 7901, 10, -4 }, { -30384, 10, -4 }, { -20213, 10, -4 }, { -33765, 10, -4 }, { -335, 10, -3 }, { -38479, 10, -4 }, { -8169, 10, -4 }, { -25712, 10, -4 }, { 35067, 10, -4 }, { -35921, 10, -4 }, { -30792, 10, -4 } }, z { { -6121, 10, -4 }, { 4341, 10, -4 }, { -7464, 10, -4 }, { 4437, 10, -4 }, { -5321, 10, -4 }, { 112, 10, -3 }, { -9472, 10, -4 }, { -106, 10, -4 }, { -4702, 10, -4 }, { -2941, 10, -4 }, { -3624, 10, -4 }, { 1716, 10, -4 }, { 971, 10, -4 }, { 2187, 10, -4 }, { -787, 10, -4 }, { 1976, 10, -4 }, { 3649, 10, -4 }, { 567, 10, -3 }, { 394, 10, -3 }, { -6497, 10, -4 }, { 10253, 10, -4 }, { -6694, 10, -4 }, { 10054, 10, -4 }, { 1581, 10, -4 }, { 1835, 10, -4 }, { -3882, 10, -4 }, { 3107, 10, -4 }, { 12286, 10, -4 }, { -264, 10, -4 }, { -141, 10, -4 }, { 7885, 10, -4 }, { 9693, 10, -4 }, { 9066, 10, -4 }, { -13006, 10, -4 }, { 16873, 10, -4 }, { -13294, 10, -4 }, { 1649, 10, -3 }, { 1424, 10, -4 }, { 11432, 10, -4 }, { -8518, 10, -4 }, { -13982, 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 "041C9EEF00000001" }, { 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 { 658523, 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 { 35526, 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 { "10050765 1 18410294735912604069", "10411042 1 18409732815949116822", "10622 236 17771889787713121575", "11963148 33 17904477755548619979", "12107183 9 18269568135315079457", "12516196 113 18337112272153258242", "13083527 12 18412544323015979909", "13533116 47 18338517564093314929", "13540713 5 18341349859192787345", "14028597 1 17559970972752057512", "14251740 57 18412259570873773123", "14787075 74 18113908117833205050", "14955137 171 18201440242461868374", "15927050 60 17980766262061068004", "17492 89 18338520850133952691", "19841028 212 18192149511833743267", "20567600 70 18334859428419920690", "20771845 171 17605842644563868285", "21033648 29 17487313976829434586", "22122407 14 15625363611685147513", "2297311 6 18196098733792137110", "23559900 14 18410004412928438177", "23622692 118 18412541025203789631", "249999 5 18267866262576020344", "314194 84 18261684691871333579", "335352 9 18264772069958181333", "3421961 26 18410575102059537864", "5104073 3 18341346578000641561", "59755656 215 18264495164119882828", "67856867 119 18341049713718453609", "7970288 3 18337673001414045287", "8863177 126 17750539414926303291" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47237, 10, -2 }, { 1423, 10, -2 }, { 469, 10, -2 }, { 85, 10, -2 }, { 729, 10, -2 }, { 429, 10, -2 }, { -3, 10, -2 }, { -1627, 10, -2 }, { -186, 10, -2 }, { -335, 10, -2 }, { 74, 10, -2 }, { -33, 10, -2 }, { -22, 10, -2 }, { -15, 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 { 1023424, 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 { 2604, 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 { 1, 76, 44, 40, 81, 74, 32, 48, 65, 104, 30, 102, 82, 31, 106, 58, 59, 25, 20, 61, 77, 93, 69, 39, 88, 96, 86, 33, 37, 35, 100, 87, 89, 28, 41, 78, 80, 56, 101, 57, 70, 34, 42, 13, 105, 83, 36, 92, 95, 63, 64, 103, 29, 8, 62, 6, 60, 43, 90, 10, 68, 85, 91, 18, 22, 54, 26, 50, 71, 38, 53, 99, 16, 17, 23, 24, 4, 27, 66, 72, 19, 84, 21, 11, 51, 47, 98, 3, 73, 49, 12, 45, 94, 55, 52, 97, 2, 5, 14, 15, 75, 67, 7, 9, 79, 46 } } } } }, 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 { "36", "1 -0.34", "10 -0.15", "11 0.08", "12 0.43", "13 -0.15", "14 0.42", "15 -0.15", "16 -0.14", "17 0.05", "18 -0.01", "19 0.45", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.96", "26 0.15", "27 0.15", "3 -0.36", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.28", "40 0.36", "41 0.36", "5 -0.36", "6 -0.57", "7 -0.99", "8 0.05", "9 0.08" } }, { 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 { "7", "1 3 acceptor", "1 5 acceptor", "1 7 cation", "1 7 donor", "5 4 6 12 17 18 rings", "6 16 20 21 22 23 24 rings", "6 8 9 10 11 13 15 rings" } } }, count { heavy-atom 25, 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 1 } } }