PC-Compounds ::= { { id { id cid 72200978 }, 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, 61 }, element { o, o, o, o, 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, 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 }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 17, 19, 25, 32, 32, 8, 8, 25, 26, 58, 30, 10, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 16, 43, 44, 17, 45, 46, 18, 47, 48, 49, 50, 51, 52, 53, 20, 21, 22, 54, 23, 55, 24, 25, 24, 56, 57, 27, 28, 29, 32, 31, 59, 30, 60, 31, 61 }, order { single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 61 }, conformers { { x { { 10598, 10, -4 }, { -46365, 10, -4 }, { -7563, 10, -4 }, { -9222, 10, -4 }, { -69977, 10, -4 }, { -51144, 10, -4 }, { -29072, 10, -4 }, { -57466, 10, -4 }, { 58228, 10, -4 }, { 73435, 10, -4 }, { 5215, 10, -3 }, { 79602, 10, -4 }, { 36927, 10, -4 }, { 94853, 10, -4 }, { 30858, 10, -4 }, { 101072, 10, -4 }, { 15734, 10, -4 }, { 116244, 10, -4 }, { -2185, 10, -4 }, { -11536, 10, -4 }, { -5839, 10, -4 }, { -2454, 10, -3 }, { -18843, 10, -4 }, { -28194, 10, -4 }, { -34289, 10, -4 }, { -36067, 10, -4 }, { -29243, 10, -4 }, { -49979, 10, -4 }, { -36331, 10, -4 }, { -50243, 10, -4 }, { -57067, 10, -4 }, { -14537, 10, -4 }, { 53677, 10, -4 }, { 55719, 10, -4 }, { 75938, 10, -4 }, { 77933, 10, -4 }, { 56481, 10, -4 }, { 54733, 10, -4 }, { 76811, 10, -4 }, { 75521, 10, -4 }, { 32592, 10, -4 }, { 34348, 10, -4 }, { 97661, 10, -4 }, { 98861, 10, -4 }, { 33278, 10, -4 }, { 35347, 10, -4 }, { 98155, 10, -4 }, { 97296, 10, -4 }, { 11538, 10, -4 }, { 13256, 10, -4 }, { 119515, 10, -4 }, { 120353, 10, -4 }, { 120483, 10, -4 }, { -8845, 10, -4 }, { 1403, 10, -4 }, { -21682, 10, -4 }, { -38254, 10, -4 }, { -19038, 10, -4 }, { -56017, 10, -4 }, { -30786, 10, -4 }, { -67898, 10, -4 } }, y { { -36807, 10, -4 }, { -22517, 10, -4 }, { 18492, 10, -4 }, { 18332, 10, -4 }, { 41507, 10, -4 }, { 52693, 10, -4 }, { -6673, 10, -4 }, { 41868, 10, -4 }, { 3406, 10, -4 }, { 3354, 10, -4 }, { -10614, 10, -4 }, { 17361, 10, -4 }, { -9971, 10, -4 }, { 16688, 10, -4 }, { -23987, 10, -4 }, { 30646, 10, -4 }, { -23589, 10, -4 }, { 3, 10, 0 }, { -38767, 10, -4 }, { -28445, 10, -4 }, { -51089, 10, -4 }, { -30445, 10, -4 }, { -53087, 10, -4 }, { -42767, 10, -4 }, { -19685, 10, -4 }, { 5637, 10, -4 }, { 1779, 10, -3 }, { 5493, 10, -4 }, { 29797, 10, -4 }, { 29652, 10, -4 }, { 175, 10, -2 }, { 18228, 10, -4 }, { 8868, 10, -4 }, { 894, 10, -3 }, { -1778, 10, -4 }, { -2504, 10, -4 }, { -15974, 10, -4 }, { -1627, 10, -3 }, { 22624, 10, -4 }, { 23123, 10, -4 }, { -4768, 10, -4 }, { -415, 10, -3 }, { 11597, 10, -4 }, { 10721, 10, -4 }, { -29866, 10, -4 }, { -29389, 10, -4 }, { 3583, 10, -3 }, { 36585, 10, -4 }, { -18137, 10, -4 }, { -18236, 10, -4 }, { 25137, 10, -4 }, { 24407, 10, -4 }, { 40088, 10, -4 }, { -19159, 10, -4 }, { -59163, 10, -4 }, { -62677, 10, -4 }, { -44527, 10, -4 }, { -5629, 10, -4 }, { -3443, 10, -4 }, { 39144, 10, -4 }, { 17017, 10, -4 } }, z { { 7068, 10, -4 }, { 57, 10, -4 }, { 8858, 10, -4 }, { -1366, 10, -3 }, { 1903, 10, -4 }, { 458, 10, -4 }, { -686, 10, -4 }, { 999, 10, -4 }, { 1018, 10, -4 }, { -78, 10, -3 }, { 1842, 10, -4 }, { -86, 10, -3 }, { 3325, 10, -4 }, { -1948, 10, -4 }, { 4452, 10, -4 }, { -1646, 10, -4 }, { 627, 10, -3 }, { -2386, 10, -4 }, { 251, 10, -3 }, { 3298, 10, -4 }, { -2912, 10, -4 }, { -1335, 10, -4 }, { -7548, 10, -4 }, { -6758, 10, -4 }, { -514, 10, -4 }, { -269, 10, -4 }, { -859, 10, -4 }, { 741, 10, -4 }, { -435, 10, -4 }, { 578, 10, -4 }, { 1167, 10, -4 }, { -1946, 10, -4 }, { -7338, 10, -4 }, { 10153, 10, -4 }, { -10147, 10, -4 }, { 7335, 10, -4 }, { 10372, 10, -4 }, { -7192, 10, -4 }, { 8349, 10, -4 }, { -9249, 10, -4 }, { -5301, 10, -4 }, { 12256, 10, -4 }, { -11248, 10, -4 }, { 6338, 10, -4 }, { -4492, 10, -4 }, { 12882, 10, -4 }, { 7563, 10, -4 }, { -1005, 10, -3 }, { -2289, 10, -4 }, { 15511, 10, -4 }, { -11632, 10, -4 }, { 608, 10, -3 }, { -217, 10, -3 }, { 8227, 10, -4 }, { -3554, 10, -4 }, { -11782, 10, -4 }, { -10477, 10, -4 }, { -1815, 10, -4 }, { 1309, 10, -4 }, { -914, 10, -4 }, { 197, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "044DB31200000001" }, { 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 { 834056, 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 { 61042, 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 { "10454371 7 18340774844928724486", "10864689 126 18269837528311077896", "11410812 94 18266177409496689368", "11621639 254 18341888641164514519", "12888983 3 17843392137290554752", "13726171 33 18337112271852195472", "14040222 383 18411976974931729968", "14114211 80 18129666271217290883", "14747282 140 18408321099259738437", "14790565 3 18339359669852078043", "15152005 290 18410854322178476470", "15198563 99 18056181704434352927", "15400415 2 18267581312617404248", "155225 6 18266459793824798633", "15685185 35 18408598159089339365", "16126227 98 18411420600773477562", "19053607 189 18267851792482553874", "21057603 308 17986664871156867441", "21133410 127 17971755463270948796", "23569914 152 10989916263284023593", "23569914 2 16229683700147470213", "437795 171 17899971634537992452", "4403749 210 18335700528992572429", "44802255 64 17702951469540007062", "5265222 85 18411700954811573529", "53794403 172 17835520423623682375", "57591035 28 17973977804684881127", "5776283 40 18413385458128082736", "59567204 34 18338799035107503930", "636775 72 18266178512875801800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61337, 10, -2 }, { 2688, 10, -2 }, { 856, 10, -2 }, { 75, 10, -2 }, { 10625, 10, -2 }, { 289, 10, -2 }, { 5, 10, -2 }, { -4276, 10, -2 }, { 188, 10, -2 }, { -1428, 10, -2 }, { 63, 10, -2 }, { 1, 10, -2 }, { 18, 10, -2 }, { -165, 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 { 1264073, 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 { 352, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 135, 37, 178, 174, 188, 116, 187, 148, 25, 182, 71, 108, 121, 35, 152, 157, 87, 66, 93, 53, 83, 202, 141, 63, 44, 34, 114, 4, 115, 134, 67, 120, 199, 160, 156, 140, 158, 167, 51, 180, 72, 45, 12, 124, 197, 26, 55, 14, 56, 203, 159, 150, 23, 62, 133, 43, 194, 131, 38, 125, 106, 201, 118, 155, 149, 10, 101, 165, 139, 97, 7, 104, 73, 86, 9, 183, 95, 169, 48, 18, 82, 172, 100, 147, 196, 151, 154, 137, 92, 138, 74, 17, 132, 119, 78, 105, 80, 166, 179, 129, 111, 89, 98, 16, 130, 68, 109, 176, 58, 36, 145, 46, 208, 31, 112, 69, 191, 54, 64, 143, 6, 50, 195, 164, 170, 24, 57, 162, 206, 190, 75, 103, 177, 61, 204, 146, 19, 113, 84, 142, 32, 117, 193, 52, 200, 189, 122, 144, 90, 127, 126, 185, 40, 186, 205, 28, 29, 11, 168, 136, 8, 198, 59, 91, 110, 209, 102, 76, 88, 3, 33, 175, 123, 13, 41, 96, 163, 2, 128, 77, 49, 20, 47, 30, 65, 15, 22, 173, 181, 85, 171, 60, 27, 81, 70, 107, 39, 153, 21, 184, 99, 207, 161, 42, 94, 192, 79 } } } } }, 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 { "31", "1 -0.36", "17 0.28", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 0.54", "26 0.12", "27 -0.18", "28 -0.15", "29 -0.15", "3 -0.9", "30 0.13", "31 -0.15", "32 0.98", "4 -0.9", "5 -0.52", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.37", "59 0.15", "6 -0.52", "60 0.15", "61 0.15", "7 -0.55", "8 0.91" } }, { 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 { 15, 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 { "12", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "3 3 4 32 anion", "6 19 20 21 22 23 24 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 5 } } }