PC-Compounds ::= { { id { id cid 53301273 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 12, 26, 12, 15, 25, 28, 7, 14, 15, 7, 8, 10, 12, 9, 29, 11, 30, 31, 11, 16, 13, 17, 18, 15, 19, 20, 21, 32, 22, 33, 24, 34, 23, 35, 25, 36, 37, 38, 39, 40, 41, 42, 23, 43, 44, 25, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 8, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 9, below 29, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 8754, 10, -4 }, { 22, 10, -3 }, { -1219, 10, -4 }, { 4096, 10, -3 }, { -12964, 10, -4 }, { -1462, 10, -4 }, { -14738, 10, -4 }, { -5353, 10, -4 }, { -20801, 10, -4 }, { 9859, 10, -4 }, { -15495, 10, -4 }, { 2461, 10, -4 }, { 9138, 10, -4 }, { -23463, 10, -4 }, { -2148, 10, -4 }, { -30568, 10, -4 }, { 21545, 10, -4 }, { -19795, 10, -4 }, { 19588, 10, -4 }, { -30343, 10, -4 }, { -17722, 10, -4 }, { -34878, 10, -4 }, { -29539, 10, -4 }, { 31911, 10, -4 }, { 30882, 10, -4 }, { 13051, 10, -4 }, { 19802, 10, -4 }, { 52321, 10, -4 }, { -21313, 10, -4 }, { 2921, 10, -4 }, { -10303, 10, -4 }, { -31004, 10, -4 }, { -35408, 10, -4 }, { 2277, 10, -3 }, { -15714, 10, -4 }, { 19106, 10, -4 }, { -25547, 10, -4 }, { -30325, 10, -4 }, { -40724, 10, -4 }, { -1059, 10, -3 }, { -12581, 10, -4 }, { -25771, 10, -4 }, { -426, 10, -2 }, { -33084, 10, -4 }, { 40466, 10, -4 }, { 20111, 10, -4 }, { 4373, 10, -4 }, { 28392, 10, -4 }, { 12916, 10, -4 }, { 23224, 10, -4 }, { 49652, 10, -4 }, { 57494, 10, -4 }, { 59337, 10, -4 } }, y { { -31418, 10, -4 }, { -20277, 10, -4 }, { 26202, 10, -4 }, { 26967, 10, -4 }, { 7192, 10, -4 }, { -10637, 10, -4 }, { -3795, 10, -4 }, { -17506, 10, -4 }, { 75, 10, -4 }, { -566, 10, -4 }, { -7945, 10, -4 }, { -21125, 10, -4 }, { 12142, 10, -4 }, { 9184, 10, -4 }, { 15928, 10, -4 }, { 9483, 10, -4 }, { -3902, 10, -4 }, { -6787, 10, -4 }, { 21375, 10, -4 }, { 22613, 10, -4 }, { 8074, 10, -4 }, { 10837, 10, -4 }, { 2751, 10, -4 }, { 5291, 10, -4 }, { 17969, 10, -4 }, { -42144, 10, -4 }, { -52703, 10, -4 }, { 22725, 10, -4 }, { -11338, 10, -4 }, { -1888, 10, -3 }, { -2718, 10, -3 }, { 1325, 10, -4 }, { 1537, 10, -3 }, { -1378, 10, -3 }, { -13093, 10, -4 }, { 31267, 10, -4 }, { 30518, 10, -4 }, { 26165, 10, -4 }, { 22094, 10, -4 }, { 16006, 10, -4 }, { -1502, 10, -4 }, { 859, 10, -3 }, { 18087, 10, -4 }, { 3885, 10, -4 }, { 1867, 10, -4 }, { -38315, 10, -4 }, { -46479, 10, -4 }, { -48464, 10, -4 }, { -56495, 10, -4 }, { -61073, 10, -4 }, { 20449, 10, -4 }, { 14394, 10, -4 }, { 31127, 10, -4 } }, z { { -3596, 10, -4 }, { -21946, 10, -4 }, { -19866, 10, -4 }, { 641, 10, -3 }, { -13716, 10, -4 }, { 127, 10, -4 }, { -4319, 10, -4 }, { 13606, 10, -4 }, { 8955, 10, -4 }, { 1611, 10, -4 }, { 19123, 10, -4 }, { -9948, 10, -4 }, { -4307, 10, -4 }, { -23651, 10, -4 }, { -1317, 10, -3 }, { 11818, 10, -4 }, { 8722, 10, -4 }, { 3224, 10, -3 }, { -2598, 10, -4 }, { -21539, 10, -4 }, { -37715, 10, -4 }, { 25042, 10, -4 }, { 35181, 10, -4 }, { 10381, 10, -4 }, { 481, 10, -3 }, { -1204, 10, -3 }, { -3549, 10, -4 }, { 13935, 10, -4 }, { -8869, 10, -4 }, { 20611, 10, -4 }, { 12063, 10, -4 }, { -22397, 10, -4 }, { 4215, 10, -4 }, { 13092, 10, -4 }, { 40063, 10, -4 }, { -7094, 10, -4 }, { -27435, 10, -4 }, { -11254, 10, -4 }, { -25006, 10, -4 }, { -40134, 10, -4 }, { -39069, 10, -4 }, { -45132, 10, -4 }, { 27477, 10, -4 }, { 45389, 10, -4 }, { 16103, 10, -4 }, { -19493, 10, -4 }, { -17135, 10, -4 }, { 1756, 10, -4 }, { 4075, 10, -4 }, { -9699, 10, -4 }, { 24311, 10, -4 }, { 9057, 10, -4 }, { 14207, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D501900000001" }, { 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 { 959401, 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 { 40901, 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 14068891992373512575", "11421498 54 17631716275707229423", "11578080 2 17609810532957143325", "11582403 64 17101664714404071094", "11640471 11 17346604027957376097", "12156800 1 15390132788321432529", "12633257 1 17313962938059827721", "12716301 132 16879082836437074761", "13009979 54 16970562586373289458", "13134695 92 17550986626743432595", "133893 2 18058160627304534798", "13965767 371 18263384575565683625", "14022347 108 16156567443651226553", "14142880 1 18198338648850857753", "14817 1 10676857491872016435", "16945 1 17393841164889737565", "17980427 23 17900844930791396361", "17980427 26 17987818314376397356", "20600515 1 16877954836607839693", "20602899 9 18055327366270190878", "20905425 154 16457925764963095972", "21120745 212 16828990568476221152", "21304303 282 16845282847923720465", "21756936 100 17488475242082834192", "22149856 69 14858065944395440637", "23352939 185 16980928304731383174", "23419403 2 17974305230450352311", "23559900 14 17465717456180166451", "23598288 3 17241037825337193356", "244849 19 18045227042394647117", "25222932 49 14794807216820181123", "2748010 2 17895474713415247037", "298252 57 17903030651752367772", "376196 1 17536830530363439964", "392239 28 15155270477657641609", "394222 165 16987181339106647635", "497634 4 17549828128499614820", "7097593 13 16159085531316425209", "9981440 41 18192681571532506296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54777, 10, -2 }, { 579, 10, -2 }, { 443, 10, -2 }, { 353, 10, -2 }, { 385, 10, -2 }, { 61, 10, -1 }, { 17, 10, -2 }, { -49, 10, -1 }, { -38, 10, -1 }, { 571, 10, -2 }, { 193, 10, -2 }, { -449, 10, -2 }, { -79, 10, -2 }, { 262, 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 { 1201796, 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 { 2973, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 3, 2, 10, 4, 9, 5, 8, 6 } } } } }, 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 { "32", "1 -0.43", "10 -0.14", "11 -0.14", "12 0.66", "13 0.09", "14 0.3", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "28 0.28", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "5 -0.66", "6 0.2", "7 0.44", "8 0.14", "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 { 54, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 14 20 21 hydrophobe", "5 6 7 8 9 11 rings", "6 10 13 17 19 24 25 rings", "6 5 6 7 10 13 15 rings", "6 9 11 16 18 22 23 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }