PC-Compounds ::= { { id { id cid 58797188 }, 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, 56, 57, 58, 59, 60 }, element { o, n, n, n, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 26, 29, 10, 12, 17, 8, 11, 40, 9, 20, 21, 11, 13, 13, 15, 8, 9, 30, 31, 32, 33, 34, 35, 13, 36, 37, 14, 16, 38, 39, 15, 18, 19, 22, 23, 41, 42, 43, 24, 44, 25, 45, 46, 47, 48, 49, 50, 51, 26, 52, 27, 53, 25, 54, 55, 28, 28, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 34232, 10, -4 }, { 11419, 10, -4 }, { -22399, 10, -4 }, { -551, 10, -4 }, { -12566, 10, -4 }, { -20161, 10, -4 }, { -13363, 10, -4 }, { -11628, 10, -4 }, { -13247, 10, -4 }, { -2289, 10, -4 }, { -21758, 10, -4 }, { 16235, 10, -4 }, { -12323, 10, -4 }, { -30447, 10, -4 }, { -29232, 10, -4 }, { 27532, 10, -4 }, { 20223, 10, -4 }, { -39967, 10, -4 }, { -37759, 10, -4 }, { -1981, 10, -4 }, { 9828, 10, -4 }, { 25627, 10, -4 }, { 39902, 10, -4 }, { -4836, 10, -3 }, { -47252, 10, -4 }, { 36094, 10, -4 }, { 50369, 10, -4 }, { 48464, 10, -4 }, { 45357, 10, -4 }, { -22975, 10, -4 }, { -5714, 10, -4 }, { -1984, 10, -4 }, { -11344, 10, -4 }, { -15606, 10, -4 }, { -21446, 10, -4 }, { -3351, 10, -4 }, { -4895, 10, -4 }, { 1906, 10, -3 }, { 8381, 10, -4 }, { -31673, 10, -4 }, { 30454, 10, -4 }, { 20534, 10, -4 }, { 16882, 10, -4 }, { -41038, 10, -4 }, { -37092, 10, -4 }, { -931, 10, -3 }, { -5143, 10, -4 }, { 7495, 10, -4 }, { 11948, 10, -4 }, { 19278, 10, -4 }, { 7179, 10, -4 }, { 16003, 10, -4 }, { 41535, 10, -4 }, { -55711, 10, -4 }, { -53761, 10, -4 }, { 6, 10, 0 }, { 57014, 10, -4 }, { 42108, 10, -4 }, { 53717, 10, -4 }, { 48334, 10, -4 } }, y { { -17674, 10, -4 }, { 25003, 10, -4 }, { -13203, 10, -4 }, { -39168, 10, -4 }, { 8146, 10, -4 }, { 25928, 10, -4 }, { -34639, 10, -4 }, { -19456, 10, -4 }, { -41184, 10, -4 }, { 29914, 10, -4 }, { 164, 10, -4 }, { 27436, 10, -4 }, { 20711, 10, -4 }, { 4311, 10, -4 }, { 17686, 10, -4 }, { 18189, 10, -4 }, { 31378, 10, -4 }, { -4216, 10, -4 }, { 22202, 10, -4 }, { -41767, 10, -4 }, { -47775, 10, -4 }, { 4374, 10, -4 }, { 23434, 10, -4 }, { 561, 10, -4 }, { 13786, 10, -4 }, { -4196, 10, -4 }, { 14864, 10, -4 }, { 105, 10, -3 }, { -25856, 10, -4 }, { -37039, 10, -4 }, { -39066, 10, -4 }, { -1693, 10, -3 }, { -1582, 10, -3 }, { -51866, 10, -4 }, { -36814, 10, -4 }, { 40097, 10, -4 }, { 30533, 10, -4 }, { 37958, 10, -4 }, { 25531, 10, -4 }, { -17185, 10, -4 }, { 27537, 10, -4 }, { 42273, 10, -4 }, { 29139, 10, -4 }, { -1462, 10, -3 }, { 3251, 10, -3 }, { -3494, 10, -3 }, { -52061, 10, -4 }, { -39963, 10, -4 }, { -45209, 10, -4 }, { -46397, 10, -4 }, { -58399, 10, -4 }, { 189, 10, -4 }, { 34173, 10, -4 }, { -5997, 10, -4 }, { 17593, 10, -4 }, { 18959, 10, -4 }, { -5025, 10, -4 }, { -36279, 10, -4 }, { -24558, 10, -4 }, { -24249, 10, -4 } }, z { { -6309, 10, -4 }, { 13686, 10, -4 }, { 12752, 10, -4 }, { -889, 10, -4 }, { 13842, 10, -4 }, { -539, 10, -4 }, { 19835, 10, -4 }, { 19709, 10, -4 }, { 5986, 10, -4 }, { 15198, 10, -4 }, { 8091, 10, -4 }, { 98, 10, -4 }, { 9114, 10, -4 }, { -1963, 10, -4 }, { -6069, 10, -4 }, { -3585, 10, -4 }, { 23461, 10, -4 }, { -7817, 10, -4 }, { -16113, 10, -4 }, { -15227, 10, -4 }, { 4815, 10, -4 }, { -3245, 10, -4 }, { -733, 10, -3 }, { -17833, 10, -4 }, { -21984, 10, -4 }, { -6652, 10, -4 }, { -10734, 10, -4 }, { -10398, 10, -4 }, { -9901, 10, -4 }, { 2458, 10, -3 }, { 26309, 10, -4 }, { 15139, 10, -4 }, { 30049, 10, -4 }, { 6941, 10, -4 }, { 139, 10, -4 }, { 11224, 10, -4 }, { 25852, 10, -4 }, { -1316, 10, -4 }, { -7343, 10, -4 }, { 13757, 10, -4 }, { 22721, 10, -4 }, { 2229, 10, -3 }, { 33658, 10, -4 }, { -4882, 10, -4 }, { -19542, 10, -4 }, { -19672, 10, -4 }, { -17264, 10, -4 }, { -20428, 10, -4 }, { 15237, 10, -4 }, { -565, 10, -4 }, { 4296, 10, -4 }, { -396, 10, -4 }, { -7629, 10, -4 }, { -22397, 10, -4 }, { -29801, 10, -4 }, { -13644, 10, -4 }, { -13161, 10, -4 }, { -9082, 10, -4 }, { -2945, 10, -4 }, { -20318, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03812C8400000001" }, { 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 { 95417, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45848, 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 { "107951 10 17530965808650108563", "10871710 139 16174825589717650203", "13122387 1 18339660953197144730", "15448158 6 17767998641362447250", "19026451 147 17907280071416767423", "20764821 26 18124907614661394618", "20775438 99 17698127958613853519", "21344244 181 18125993004869302879", "23559900 14 18337669849108412632", "26353 1 16890885372322581079", "3027735 51 17976541607100027780", "3298306 158 18335413539557441351", "354706 35 18341612642138997318", "3729539 64 18411418397713808311", "44344687 77 18342462505220717591", "463206 1 18200589190307774967", "469060 322 16901295556487360381", "5081480 168 13552841411372652744", "57527585 103 17686097956949299251", "6376802 137 17630602328773505994", "6608658 132 16319500437960747319", "66674814 147 18191308178651348734", "6669772 16 18055607720297418697" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56603, 10, -2 }, { 942, 10, -2 }, { 633, 10, -2 }, { 207, 10, -2 }, { 373, 10, -2 }, { 814, 10, -2 }, { -49, 10, -2 }, { -38, 10, -1 }, { 715, 10, -2 }, { 9, 10, -1 }, { -157, 10, -2 }, { -117, 10, -2 }, { -32, 10, -2 }, { 229, 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 { 1189745, 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 { 3203, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 76, 24, 6, 92, 39, 88, 81, 82, 33, 78, 25, 22, 29, 71, 60, 34, 19, 11, 65, 74, 54, 69, 27, 3, 55, 67, 61, 18, 90, 7, 80, 75, 49, 77, 84, 93, 40, 64, 31, 37, 79, 28, 58, 14, 12, 20, 16, 2, 59, 23, 8, 66, 91, 56, 85, 4, 87, 45, 50, 44, 41, 10, 53, 73, 26, 30, 13, 62, 42, 72, 63, 57, 32, 21, 68, 48, 70, 51, 17, 38, 35, 9, 36, 47, 43, 46, 15, 5, 89, 83, 86 } } } } }, 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 -0.36", "10 0.41", "11 0.41", "12 0.41", "13 0.48", "15 0.31", "16 -0.14", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.81", "20 0.27", "21 0.27", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.87", "4 -0.81", "40 0.4", "44 0.15", "45 0.15", "5 -0.62", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.62", "8 0.37", "9 0.27" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 cation", "3 3 5 11 cation", "3 5 6 13 cation", "6 14 15 18 19 24 25 rings", "6 16 22 23 26 27 28 rings", "6 5 6 11 13 14 15 rings" } } }, count { heavy-atom 29, 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 8 } } }