PC-Compounds ::= { { id { id cid 5315472 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 8, 9, 22, 38, 23, 39, 8, 9, 24, 25, 10, 14, 16, 11, 15, 17, 12, 13, 12, 26, 13, 27, 28, 29, 18, 30, 19, 31, 20, 32, 21, 33, 22, 34, 23, 35, 22, 36, 23, 37 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 10, ltop 6, lbottom 26, right 12, rtop 28, rbottom 8, parity opposite, type planar }, planar { left 11, ltop 7, lbottom 27, right 13, rtop 29, rbottom 9, 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 }, conformers { { x { { 11247, 10, -4 }, { -11086, 10, -4 }, { 882, 10, -2 }, { -88317, 10, -4 }, { -11, 10, -4 }, { 50267, 10, -4 }, { -5025, 10, -3 }, { 12145, 10, -4 }, { -12086, 10, -4 }, { 36739, 10, -4 }, { -36674, 10, -4 }, { 25377, 10, -4 }, { -25369, 10, -4 }, { 51984, 10, -4 }, { -52008, 10, -4 }, { 61006, 10, -4 }, { -60991, 10, -4 }, { 64792, 10, -4 }, { -64861, 10, -4 }, { 73815, 10, -4 }, { -73845, 10, -4 }, { 75708, 10, -4 }, { -7578, 10, -3 }, { -2604, 10, -4 }, { 2512, 10, -4 }, { 36381, 10, -4 }, { -36229, 10, -4 }, { 25118, 10, -4 }, { -25195, 10, -4 }, { 43822, 10, -4 }, { -4384, 10, -3 }, { 59691, 10, -4 }, { -59643, 10, -4 }, { 66145, 10, -4 }, { -66247, 10, -4 }, { 82278, 10, -4 }, { -8231, 10, -3 }, { 87654, 10, -4 }, { -87796, 10, -4 } }, y { { 18055, 10, -4 }, { 17738, 10, -4 }, { -13152, 10, -4 }, { -12993, 10, -4 }, { -1101, 10, -4 }, { 1816, 10, -4 }, { 1746, 10, -4 }, { 7065, 10, -4 }, { 6933, 10, -4 }, { 7163, 10, -4 }, { 7013, 10, -4 }, { 706, 10, -4 }, { 664, 10, -4 }, { -11832, 10, -4 }, { -11841, 10, -4 }, { 10552, 10, -4 }, { 10497, 10, -4 }, { -16884, 10, -4 }, { -16816, 10, -4 }, { 5501, 10, -4 }, { 5523, 10, -4 }, { -8218, 10, -4 }, { -8134, 10, -4 }, { -7221, 10, -4 }, { -7769, 10, -4 }, { 17116, 10, -4 }, { 16817, 10, -4 }, { -9101, 10, -4 }, { -8988, 10, -4 }, { -18963, 10, -4 }, { -18986, 10, -4 }, { 21265, 10, -4 }, { 21164, 10, -4 }, { -27596, 10, -4 }, { -27481, 10, -4 }, { 12301, 10, -4 }, { 12336, 10, -4 }, { -22819, 10, -4 }, { -22625, 10, -4 } }, z { { 9807, 10, -4 }, { -9691, 10, -4 }, { -4327, 10, -4 }, { 3969, 10, -4 }, { 471, 10, -4 }, { 2299, 10, -4 }, { -2395, 10, -4 }, { 439, 10, -3 }, { -3935, 10, -4 }, { 4658, 10, -4 }, { -4661, 10, -4 }, { 168, 10, -3 }, { -1259, 10, -4 }, { 658, 10, -4 }, { -347, 10, -4 }, { 1764, 10, -4 }, { -2354, 10, -4 }, { -1577, 10, -4 }, { 1799, 10, -4 }, { -471, 10, -4 }, { -206, 10, -4 }, { -2143, 10, -4 }, { 1871, 10, -4 }, { 9183, 10, -4 }, { -7851, 10, -4 }, { 9028, 10, -4 }, { -9348, 10, -4 }, { -2916, 10, -4 }, { 3659, 10, -4 }, { 1235, 10, -4 }, { -532, 10, -4 }, { 3032, 10, -4 }, { -3942, 10, -4 }, { -2816, 10, -4 }, { 3359, 10, -4 }, { -904, 10, -4 }, { -158, 10, -4 }, { -5255, 10, -4 }, { 522, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00511B9000000001" }, { 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 { 602669, 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 { 35522, 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 18048313345072699774", "10066227 49 18341332185180948134", "100830 39 18341895126766182489", "10299344 5 18410856559639796067", "11315181 36 18410576193883265705", "11524674 6 17132111364394345415", "12091667 2 16805321085818830413", "125118 31 10952048974515876546", "12592606 108 18201715189347109495", "13540713 5 15480956146658715025", "13668630 136 18271808991456921078", "13673619 4 18411134740377233808", "13685833 64 18342738520407394496", "13885169 127 18411136909878803465", "13968360 50 13479122489319185464", "14123256 10 15502374521545302588", "14178184 131 18057885934562018839", "14251764 18 17988925578304143581", "14251764 46 18411136939405146986", "14344974 52 16009042717721226086", "14556957 393 15140968296770690063", "14729087 3 10375872974486119323", "14933364 13 18410291414968986797", "15183329 4 18333731299371998938", "15352257 5 18410855464429007983", "15419008 91 18263059115755762180", "155225 1 8214141854634446214", "15716309 27 18272931643914644863", "15849732 13 18261110785440041982", "17093844 174 11600004363036012885", "18335252 98 18409448090320278092", "18643901 69 18260831483780125463", "19301679 30 17131000763471694486", "19841028 212 18337952265273766274", "20281389 69 11240003351546949706", "20554085 129 10953738954337752628", "21095086 128 18334856116931329539", "21150785 3 16008749108528396254", "21267235 1 18411419513888509497", "21315763 28 18410573985157232596", "21360443 120 16732980916918363011", "21792961 116 18130220454540866212", "22956985 138 16842499839041183550", "23035841 295 18113897165576780065", "232437 2 18410857663446793903", "23559900 14 18339917234016971169", "246663 6 18410857663446534055", "249057 3 15647341865471434635", "28498 318 18201436952189950061", "3178227 256 17632858642144040474", "328311 84 18343584040274625028", "33532 11 18411416194184907194", "4073 2 18114746061336135810", "4107672 100 17895468121316168677", "4325135 7 17458344139034500966", "5385378 56 13901918786437772924", "5937810 71 11747199253201791159", "67123 10 18335702758718545100", "8209 1 18333731316546521244", "999808 66 18335426794174637795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44985, 10, -2 }, { 3, 10, 1 }, { 159, 10, -2 }, { 73, 10, -2 }, { 19, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { 1209, 10, -2 }, { -37, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -11, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 956973, 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 { 2501, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 8, 18, 65, 2, 77, 24, 48, 82, 54, 73, 37, 16, 29, 17, 35, 22, 33, 7, 66, 5, 63, 9, 74, 13, 57, 32, 38, 34, 21, 47, 43, 45, 25, 30, 12, 3, 79, 51, 15, 19, 69, 52, 55, 83, 62, 64, 39, 14, 26, 11, 80, 70, 4, 49, 36, 40, 42, 56, 81, 61, 60, 53, 6, 78, 76, 58, 31, 67, 84, 23, 28, 46, 75, 59, 27, 20, 50, 68, 41, 10, 44, 72 } } } } }, 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 { "37", "1 -0.57", "10 -0.18", "11 -0.18", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.53", "5 0.12", "6 0.03", "7 0.03", "8 0.49", "9 0.49" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 anion", "6 6 14 16 18 20 22 rings", "6 7 15 17 19 21 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 35 } } }