PC-Compounds ::= { { id { id cid 57397989 }, 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, 62, 63, 64, 65, 66, 67 }, element { o, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 14, 26, 8, 9, 12, 10, 11, 13, 14, 15, 16, 18, 22, 55, 23, 26, 58, 10, 37, 38, 11, 39, 40, 41, 42, 43, 44, 14, 45, 46, 47, 48, 49, 20, 21, 50, 51, 52, 18, 19, 26, 27, 23, 28, 24, 53, 25, 54, 24, 25, 29, 56, 57, 32, 33, 30, 59, 31, 60, 31, 61, 62, 34, 63, 35, 64, 36, 65, 36, 66, 67 }, order { double, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 17, ltop 19, lbottom 26, right 18, rtop 27, rbottom 6, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 42201, 10, -4 }, { -39532, 10, -4 }, { 6694, 10, -3 }, { 90566, 10, -4 }, { 32476, 10, -4 }, { -20687, 10, -4 }, { -60796, 10, -4 }, { 66527, 10, -4 }, { 80315, 10, -4 }, { 77189, 10, -4 }, { 90973, 10, -4 }, { 56782, 10, -4 }, { 100715, 10, -4 }, { 43241, 10, -4 }, { 18839, 10, -4 }, { 34333, 10, -4 }, { -43686, 10, -4 }, { -31324, 10, -4 }, { -55816, 10, -4 }, { 9599, 10, -4 }, { 14949, 10, -4 }, { -7418, 10, -4 }, { -65897, 10, -4 }, { -3528, 10, -4 }, { 1821, 10, -4 }, { -47124, 10, -4 }, { -28984, 10, -4 }, { -58572, 10, -4 }, { -78929, 10, -4 }, { -71712, 10, -4 }, { -81792, 10, -4 }, { -30417, 10, -4 }, { -25342, 10, -4 }, { -28208, 10, -4 }, { -23133, 10, -4 }, { -24567, 10, -4 }, { 68152, 10, -4 }, { 56782, 10, -4 }, { 8072, 10, -3 }, { 82656, 10, -4 }, { 76836, 10, -4 }, { 74816, 10, -4 }, { 89486, 10, -4 }, { 100808, 10, -4 }, { 59011, 10, -4 }, { 56394, 10, -4 }, { 110722, 10, -4 }, { 100675, 10, -4 }, { 99163, 10, -4 }, { 43005, 10, -4 }, { 25625, 10, -4 }, { 35697, 10, -4 }, { 12362, 10, -4 }, { 21582, 10, -4 }, { -22219, 10, -4 }, { -10631, 10, -4 }, { -1136, 10, -4 }, { -66419, 10, -4 }, { -51425, 10, -4 }, { -8668, 10, -3 }, { -74204, 10, -4 }, { -91919, 10, -4 }, { -33254, 10, -4 }, { -24185, 10, -4 }, { -29325, 10, -4 }, { -20299, 10, -4 }, { -22849, 10, -4 } }, y { { 10233, 10, -4 }, { 336, 10, -2 }, { 1337, 10, -4 }, { 1164, 10, -4 }, { -3835, 10, -4 }, { 12662, 10, -4 }, { 25197, 10, -4 }, { -3781, 10, -4 }, { -524, 10, -4 }, { 3005, 10, -4 }, { 6274, 10, -4 }, { -5155, 10, -4 }, { 7676, 10, -4 }, { 1333, 10, -4 }, { 392, 10, -4 }, { -14471, 10, -4 }, { 10057, 10, -4 }, { 5169, 10, -4 }, { 2876, 10, -4 }, { 592, 10, -4 }, { 4264, 10, -4 }, { 8535, 10, -4 }, { 12536, 10, -4 }, { 4663, 10, -4 }, { 8335, 10, -4 }, { 24593, 10, -4 }, { -9317, 10, -4 }, { -104, 10, -2 }, { 9401, 10, -4 }, { -13797, 10, -4 }, { -3992, 10, -4 }, { -17975, 10, -4 }, { -14332, 10, -4 }, { -3165, 10, -3 }, { -28004, 10, -4 }, { -36663, 10, -4 }, { -1465, 10, -3 }, { -1977, 10, -4 }, { 3937, 10, -4 }, { -11203, 10, -4 }, { -145, 10, -3 }, { 13676, 10, -4 }, { 17157, 10, -4 }, { 425, 10, -3 }, { -3595, 10, -4 }, { -15911, 10, -4 }, { 5892, 10, -4 }, { 3509, 10, -4 }, { 18502, 10, -4 }, { -2074, 10, -3 }, { -21108, 10, -4 }, { -9774, 10, -4 }, { -2185, 10, -4 }, { 3713, 10, -4 }, { 22599, 10, -4 }, { 483, 10, -3 }, { 11219, 10, -4 }, { 33625, 10, -4 }, { -18443, 10, -4 }, { 16961, 10, -4 }, { -24155, 10, -4 }, { -6905, 10, -4 }, { -14223, 10, -4 }, { -7713, 10, -4 }, { -38391, 10, -4 }, { -31908, 10, -4 }, { -47308, 10, -4 } }, z { { 1389, 10, -4 }, { -4074, 10, -4 }, { -1405, 10, -4 }, { 15257, 10, -4 }, { -14675, 10, -4 }, { -5048, 10, -4 }, { 1864, 10, -4 }, { 12348, 10, -4 }, { -7162, 10, -4 }, { 21018, 10, -4 }, { 1501, 10, -4 }, { -9667, 10, -4 }, { 23517, 10, -4 }, { -7095, 10, -4 }, { -12197, 10, -4 }, { -24671, 10, -4 }, { 511, 10, -4 }, { -1413, 10, -4 }, { 427, 10, -3 }, { -22645, 10, -4 }, { 628, 10, -4 }, { -7448, 10, -4 }, { 4952, 10, -4 }, { -20271, 10, -4 }, { 3002, 10, -4 }, { -1013, 10, -4 }, { 34, 10, -3 }, { 6949, 10, -4 }, { 8279, 10, -4 }, { 10341, 10, -4 }, { 10997, 10, -4 }, { -10502, 10, -4 }, { 12836, 10, -4 }, { -8849, 10, -4 }, { 1449, 10, -3 }, { 3648, 10, -4 }, { 12503, 10, -4 }, { 17011, 10, -4 }, { -17175, 10, -4 }, { -8236, 10, -4 }, { 31034, 10, -4 }, { 221, 10, -2 }, { 1319, 10, -4 }, { -2913, 10, -4 }, { -20297, 10, -4 }, { -7642, 10, -4 }, { 19427, 10, -4 }, { 3365, 10, -3 }, { 24235, 10, -4 }, { -22613, 10, -4 }, { -24871, 10, -4 }, { -34461, 10, -4 }, { -32778, 10, -4 }, { 9194, 10, -4 }, { -6382, 10, -4 }, { -28499, 10, -4 }, { 13058, 10, -4 }, { 177, 10, -3 }, { 6654, 10, -4 }, { 8783, 10, -4 }, { 12505, 10, -4 }, { 13657, 10, -4 }, { -20305, 10, -4 }, { 21384, 10, -4 }, { -1729, 10, -3 }, { 2422, 10, -3 }, { 4938, 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 "036BD2E500000001" }, { 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 { 1508975, 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 { 60988, 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 { "10 15 18060136527214476076", "10299344 5 17603307051002594568", "10930396 42 18411975871156821945", "11135926 11 17749378266017373570", "12144603 126 17603595162315473782", "12838862 33 18409442575387325519", "14747282 305 17387395858689694434", "15160629 178 15719656672585013065", "15320294 125 17530962510168764694", "15849732 13 17822016415284579255", "17899979 19 15698000747072058858", "18603816 31 17386008429159438427", "19315958 150 18340774753991191006", "2026 5 14490459852121926768", "249057 3 18335423477942966004", "3383291 50 18335149713081677523", "5080951 261 18261658355147608366", "5364581 5 18198617929537565176", "54039377 194 15285355115990107010", "6523845 18 14562527409982697576", "6691757 9 18408324389336756827", "68570916 9 18187645877771982228", "9953998 17 18410005555610985936", "9962374 69 15936694856613198172" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70422, 10, -2 }, { 2882, 10, -2 }, { 267, 10, -2 }, { 19, 10, -1 }, { 5352, 10, -2 }, { 121, 10, -2 }, { 19, 10, -2 }, { -74, 10, -1 }, { -1803, 10, -2 }, { -607, 10, -2 }, { -5, 10, -2 }, { 352, 10, -2 }, { 42, 10, -2 }, { 156, 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 { 1536622, 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 { 3833, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 45, 75, 150, 5, 117, 33, 149, 90, 143, 105, 120, 161, 46, 139, 99, 16, 51, 97, 94, 102, 76, 181, 136, 153, 52, 126, 92, 141, 154, 37, 124, 151, 57, 38, 138, 2, 15, 31, 85, 156, 80, 47, 78, 10, 162, 36, 30, 114, 131, 148, 147, 123, 53, 63, 170, 72, 113, 121, 155, 60, 91, 96, 44, 34, 69, 23, 58, 135, 39, 4, 74, 14, 140, 144, 145, 169, 125, 50, 107, 55, 122, 9, 41, 116, 164, 106, 127, 62, 12, 157, 129, 118, 68, 6, 101, 167, 178, 88, 77, 108, 112, 100, 104, 18, 119, 7, 20, 54, 87, 168, 21, 132, 11, 103, 65, 19, 160, 79, 95, 49, 25, 142, 137, 56, 133, 171, 176, 173, 26, 152, 71, 175, 29, 84, 66, 32, 130, 146, 83, 166, 3, 158, 42, 134, 177, 17, 128, 22, 67, 174, 13, 40, 82, 172, 111, 93, 180, 8, 89, 115, 73, 27, 59, 109, 86, 35, 64, 98, 165, 110, 28, 159, 61, 43, 179, 70, 163, 24, 81 } } } } }, 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 { "51", "1 -0.57", "10 0.27", "11 0.27", "12 0.33", "13 0.27", "14 0.57", "15 0.12", "16 0.3", "17 -0.01", "18 0.07", "19 0.03", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.1", "23 0.12", "24 -0.15", "25 -0.15", "26 0.62", "27 0.03", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.81", "5 -0.48", "53 0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.15", "58 0.37", "59 0.15", "6 -0.6", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.55", "8 0.27", "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 { 84, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 donor", "5 7 17 19 23 26 rings", "6 15 20 21 22 24 25 rings", "6 19 23 28 29 30 31 rings", "6 27 32 33 34 35 36 rings", "6 3 4 8 9 10 11 rings" } } }, count { heavy-atom 36, 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 5 } } }