PC-Compounds ::= { { id { id cid 75459054 }, 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, 54, 55 }, element { s, o, o, n, n, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 31 }, aid2 { 20, 22, 29, 55, 29, 6, 7, 8, 20, 23, 9, 32, 33, 10, 11, 15, 34, 35, 18, 19, 13, 36, 14, 37, 13, 14, 17, 38, 39, 40, 41, 42, 17, 20, 21, 43, 24, 44, 25, 45, 29, 46, 47, 23, 27, 28, 26, 48, 26, 49, 50, 30, 51, 31, 52, 31, 53, 54 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 20, lbottom 21, right 17, rtop 12, rbottom 43, parity same, 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, 54, 55 }, conformers { { x { { -31754, 10, -4 }, { -64646, 10, -4 }, { -44907, 10, -4 }, { 34277, 10, -4 }, { -20237, 10, -4 }, { 40607, 10, -4 }, { 20235, 10, -4 }, { 4256, 10, -3 }, { 40335, 10, -4 }, { 13347, 10, -4 }, { 13236, 10, -4 }, { -754, 10, -3 }, { -541, 10, -4 }, { -65, 10, -3 }, { 46086, 10, -4 }, { -30915, 10, -4 }, { -22167, 10, -4 }, { 29569, 10, -4 }, { 50851, 10, -4 }, { -27106, 10, -4 }, { -45944, 10, -4 }, { -23978, 10, -4 }, { -18362, 10, -4 }, { 29319, 10, -4 }, { 50602, 10, -4 }, { 39835, 10, -4 }, { -22924, 10, -4 }, { -11452, 10, -4 }, { -51339, 10, -4 }, { -16033, 10, -4 }, { -10364, 10, -4 }, { 35847, 10, -4 }, { 51013, 10, -4 }, { 51815, 10, -4 }, { 37596, 10, -4 }, { 18647, 10, -4 }, { 18434, 10, -4 }, { -5774, 10, -4 }, { -5872, 10, -4 }, { 37106, 10, -4 }, { 51401, 10, -4 }, { 52522, 10, -4 }, { -26034, 10, -4 }, { 21315, 10, -4 }, { 59311, 10, -4 }, { -47565, 10, -4 }, { -51765, 10, -4 }, { 20955, 10, -4 }, { 58791, 10, -4 }, { 39642, 10, -4 }, { -27324, 10, -4 }, { -698, 10, -3 }, { -15097, 10, -4 }, { -5032, 10, -4 }, { -68259, 10, -4 } }, y { { 10871, 10, -4 }, { -20013, 10, -4 }, { -15776, 10, -4 }, { -18558, 10, -4 }, { 7056, 10, -4 }, { -11886, 10, -4 }, { -19718, 10, -4 }, { -23956, 10, -4 }, { 3026, 10, -4 }, { -26465, 10, -4 }, { -14121, 10, -4 }, { -22017, 10, -4 }, { -27613, 10, -4 }, { -15269, 10, -4 }, { -38404, 10, -4 }, { -12475, 10, -4 }, { -23226, 10, -4 }, { 10482, 10, -4 }, { 9403, 10, -4 }, { 1134, 10, -4 }, { -15919, 10, -4 }, { 24402, 10, -4 }, { 20408, 10, -4 }, { 24315, 10, -4 }, { 23236, 10, -4 }, { 30691, 10, -4 }, { 376, 10, -2 }, { 29982, 10, -4 }, { -1721, 10, -3 }, { 46877, 10, -4 }, { 43139, 10, -4 }, { -14523, 10, -4 }, { -15221, 10, -4 }, { -18161, 10, -4 }, { -23341, 10, -4 }, { -30976, 10, -4 }, { -8759, 10, -4 }, { -32912, 10, -4 }, { -10945, 10, -4 }, { -44648, 10, -4 }, { -39321, 10, -4 }, { -42442, 10, -4 }, { -33384, 10, -4 }, { 5652, 10, -4 }, { 3726, 10, -4 }, { -25469, 10, -4 }, { -8288, 10, -4 }, { 30128, 10, -4 }, { 28204, 10, -4 }, { 41462, 10, -4 }, { 4059, 10, -3 }, { 27167, 10, -4 }, { 57145, 10, -4 }, { 50487, 10, -4 }, { -20768, 10, -4 } }, z { { 17529, 10, -4 }, { -9544, 10, -4 }, { -19912, 10, -4 }, { 1564, 10, -4 }, { -5231, 10, -4 }, { -9638, 10, -4 }, { 2179, 10, -4 }, { 12164, 10, -4 }, { -773, 10, -3 }, { -7901, 10, -4 }, { 12868, 10, -4 }, { 3397, 10, -4 }, { -7292, 10, -4 }, { 13476, 10, -4 }, { 9194, 10, -4 }, { 4367, 10, -4 }, { 4038, 10, -4 }, { -12534, 10, -4 }, { -1151, 10, -4 }, { 4257, 10, -4 }, { 4507, 10, -4 }, { 10197, 10, -4 }, { -1968, 10, -4 }, { -10756, 10, -4 }, { 628, 10, -4 }, { -4177, 10, -4 }, { 14874, 10, -4 }, { -9707, 10, -4 }, { -9606, 10, -4 }, { 7022, 10, -4 }, { -5112, 10, -4 }, { -19168, 10, -4 }, { -10746, 10, -4 }, { 13128, 10, -4 }, { 21917, 10, -4 }, { -16248, 10, -4 }, { 20766, 10, -4 }, { -15215, 10, -4 }, { 21973, 10, -4 }, { 8627, 10, -4 }, { -337, 10, -4 }, { 17072, 10, -4 }, { 3729, 10, -4 }, { -17695, 10, -4 }, { 2627, 10, -4 }, { 9651, 10, -4 }, { 977, 10, -3 }, { -14517, 10, -4 }, { 5748, 10, -4 }, { -2798, 10, -4 }, { 24338, 10, -4 }, { -19198, 10, -4 }, { 1046, 10, -3 }, { -11081, 10, -4 }, { -18633, 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 "047F69EE00000001" }, { 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 { 971071, 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 { 45802, 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 { "10006869 2 18412259562310114815", "10670039 82 18339374010937582414", "10675989 125 18120660385610826941", "1100329 8 17903639584327403184", "11135609 187 18120654888590667293", "11445158 3 16477459740409112019", "11513181 2 18199762366375337534", "12107698 1 18336825303945180386", "12403260 363 18337667512561508898", "12633257 1 17974294214144107076", "12978246 48 17977113361900222448", "13122387 1 16173695292049632948", "14394314 77 18340496642359255009", "14840074 17 18059580251867378711", "20764821 26 18336836277665742936", "21033648 29 16588020225501114527", "2132832 1 18336250255010662890", "22113638 7 17978797036108285548", "23227448 37 18122351181306936421", "24771750 20 17467359250299412197", "25265897 201 17482861990130086853", "3388396 114 18339642347193265980", "463206 1 18122909986611467335", "5895379 119 18340205168756084482", "6004065 56 17910951667116727677", "6036956 94 17974298917039267053", "6287921 2 18267320745693996996", "6371009 1 18409440376321988586", "653340 110 18412263917903325136", "6669772 16 17333368403820228901" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62011, 10, -2 }, { 1129, 10, -2 }, { 617, 10, -2 }, { 145, 10, -2 }, { 128, 10, -2 }, { 494, 10, -2 }, { 6, 10, -2 }, { -424, 10, -2 }, { -165, 10, -2 }, { -12, 10, -2 }, { 51, 10, -2 }, { -73, 10, -2 }, { -9, 10, -2 }, { -301, 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 { 1332677, 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 { 3438, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 10, 28, 88, 62, 23, 74, 53, 68, 44, 29, 85, 92, 16, 46, 54, 79, 43, 50, 15, 26, 49, 66, 9, 84, 38, 55, 67, 52, 37, 51, 90, 11, 27, 56, 18, 76, 17, 14, 73, 81, 65, 80, 75, 70, 59, 6, 12, 13, 58, 78, 47, 64, 48, 20, 60, 31, 34, 71, 45, 35, 63, 72, 30, 3, 24, 40, 77, 69, 57, 19, 7, 91, 22, 32, 39, 36, 21, 41, 86, 33, 89, 61, 42, 82, 83, 8, 4, 5, 25, 87, 2 } } } } }, 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 { "45", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.03", "13 -0.15", "14 -0.15", "16 -0.09", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.33", "21 0.2", "22 0.04", "23 0.23", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.66", "3 -0.57", "30 -0.15", "31 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 0.51", "7 0.1", "8 0.37", "9 -0.14" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 29 anion", "5 1 5 20 22 23 rings", "6 22 23 27 28 30 31 rings", "6 7 10 11 12 13 14 rings", "6 9 18 19 24 25 26 rings" } } }, count { heavy-atom 31, 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 } } }