PC-Compounds ::= { { id { id cid 68023379 }, 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 }, element { o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 15, 16, 16, 16 }, aid2 { 10, 12, 9, 25, 13, 16, 14, 12, 14, 15, 14, 17, 15, 17, 17, 30, 31, 10, 11, 18, 13, 19, 12, 20, 21, 22, 23, 24, 26, 27, 28, 29 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 18, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 22, parity any, 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 }, conformers { { x { { 9516, 10, -4 }, { 27819, 10, -4 }, { 44305, 10, -4 }, { -21297, 10, -4 }, { -12336, 10, -4 }, { -35524, 10, -4 }, { -27012, 10, -4 }, { -49907, 10, -4 }, { 21676, 10, -4 }, { 20894, 10, -4 }, { 7033, 10, -4 }, { 1119, 10, -4 }, { 33142, 10, -4 }, { -22992, 10, -4 }, { -15251, 10, -4 }, { 56151, 10, -4 }, { -37337, 10, -4 }, { 27079, 10, -4 }, { 18683, 10, -4 }, { 5072, 10, -4 }, { 3073, 10, -4 }, { 1624, 10, -4 }, { 31419, 10, -4 }, { 35035, 10, -4 }, { 27491, 10, -4 }, { -6682, 10, -4 }, { 64367, 10, -4 }, { 54987, 10, -4 }, { 58587, 10, -4 }, { -51548, 10, -4 }, { -57886, 10, -4 } }, y { { 112, 10, -3 }, { -17733, 10, -4 }, { 9432, 10, -4 }, { -20879, 10, -4 }, { -268, 10, -3 }, { -4097, 10, -4 }, { 14828, 10, -4 }, { 1315, 10, -3 }, { -571, 10, -3 }, { 4744, 10, -4 }, { -8436, 10, -4 }, { -7641, 10, -4 }, { 5895, 10, -4 }, { -9858, 10, -4 }, { 9583, 10, -4 }, { 10671, 10, -4 }, { 7611, 10, -4 }, { -2134, 10, -4 }, { 1451, 10, -3 }, { -18208, 10, -4 }, { -825, 10, -4 }, { -17469, 10, -4 }, { 13575, 10, -4 }, { -3529, 10, -4 }, { -24092, 10, -4 }, { 15054, 10, -4 }, { 13418, 10, -4 }, { 18521, 10, -4 }, { 1149, 10, -4 }, { 22215, 10, -4 }, { 8325, 10, -4 } }, z { { -7514, 10, -4 }, { 7117, 10, -4 }, { -338, 10, -4 }, { -10899, 10, -4 }, { 21, 10, -4 }, { -5229, 10, -4 }, { 5956, 10, -4 }, { 64, 10, -3 }, { 11591, 10, -4 }, { 537, 10, -4 }, { 14162, 10, -4 }, { 156, 10, -4 }, { -8345, 10, -4 }, { -5677, 10, -4 }, { 562, 10, -3 }, { -8108, 10, -4 }, { 309, 10, -4 }, { 20405, 10, -4 }, { 5036, 10, -4 }, { 18699, 10, -4 }, { 20959, 10, -4 }, { -466, 10, -3 }, { -15988, 10, -4 }, { -13631, 10, -4 }, { 14467, 10, -4 }, { 9801, 10, -4 }, { -1439, 10, -4 }, { -15643, 10, -4 }, { -12918, 10, -4 }, { 4881, 10, -4 }, { -3347, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040DF45300000001" }, { 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 { 487141, 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 { 45719, 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 { "11543360 7 17987804145706536412", "12186901 62 17988927794591573607", "12236239 1 18334293162877820901", "13214271 11 17821734957150270145", "13538477 17 18411972568643326299", "13760787 19 18341891900601489094", "15342168 16 17313679229504378924", "15669948 3 18200865257999839591", "15775835 57 18335139782430953953", "1813 80 17755013095716855650", "18186145 218 17530962458269811586", "20279233 1 15913318096280903782", "20300324 65 18271528701200100556", "20325693 3 17917998295304743141", "204376 136 16877947174201216466", "20645476 183 18411980291005249711", "20645477 56 18272375277951110773", "20871999 31 18131345358415924231", "22079108 93 17603595144423616929", "22854114 59 16226049981050818017", "23048698 100 18187081702871621041", "23402539 116 18341048605706575204", "23402655 69 18409729560595976084", "23493267 7 17846221072141882278", "23557571 272 17988648561350382071", "23559900 14 17632579353622116668", "34934 24 18334857207905802781", "474 4 17894917373084811684", "59755656 520 17603588551733421474", "77492 1 18334283263041747595" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30645, 10, -2 }, { 944, 10, -2 }, { 158, 10, -2 }, { 107, 10, -2 }, { 414, 10, -2 }, { 36, 10, -2 }, { -1, 10, -1 }, { -48, 10, -1 }, { 188, 10, -2 }, { -33, 10, -2 }, { 2, 10, -2 }, { 25, 10, -2 }, { 27, 10, -2 }, { -132, 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 { 638916, 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 { 174, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 123, 4, 81, 71, 87, 152, 122, 56, 27, 186, 138, 99, 137, 106, 57, 151, 5, 94, 107, 52, 142, 36, 47, 160, 46, 53, 157, 89, 170, 150, 104, 7, 109, 136, 144, 19, 77, 134, 153, 176, 125, 39, 189, 155, 16, 141, 112, 177, 116, 6, 62, 68, 111, 174, 18, 84, 171, 20, 72, 33, 102, 98, 24, 103, 161, 188, 30, 2, 164, 175, 158, 64, 180, 129, 78, 92, 61, 114, 8, 162, 132, 14, 119, 83, 32, 187, 11, 59, 178, 128, 28, 60, 156, 29, 143, 76, 91, 82, 139, 154, 121, 117, 51, 167, 23, 96, 66, 100, 140, 190, 13, 147, 3, 182, 135, 120, 88, 97, 44, 169, 12, 146, 185, 40, 184, 172, 50, 42, 124, 58, 115, 55, 45, 126, 74, 101, 93, 181, 70, 22, 65, 131, 75, 118, 49, 79, 130, 133, 127, 85, 67, 105, 48, 15, 31, 86, 95, 149, 80, 173, 38, 41, 148, 63, 25, 163, 110, 17, 179, 165, 54, 69, 145, 43, 73, 108, 90, 113, 168, 34, 21, 35, 159, 183, 166, 9, 37, 10, 26 } } } } }, 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 { "20", "1 -0.56", "10 0.28", "12 0.58", "13 0.28", "14 0.84", "15 0.45", "16 0.28", "17 0.71", "2 -0.68", "25 0.4", "26 0.06", "3 -0.56", "30 0.4", "31 0.4", "4 -0.57", "5 -0.42", "6 -0.66", "7 -0.66", "8 -0.85", "9 0.28" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 8 donor", "5 1 9 10 11 12 rings", "6 5 6 7 14 15 17 rings" } } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }