PC-Compounds ::= { { id { id cid 70789226 }, 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 }, element { o, o, o, o, o, n, n, n, n, c, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19 }, aid2 { 10, 13, 11, 27, 12, 28, 14, 31, 18, 33, 10, 15, 16, 15, 19, 30, 16, 17, 18, 19, 11, 20, 12, 21, 13, 22, 14, 23, 24, 25, 17, 26, 18, 29, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 6, bottom 11, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 13, bottom 11, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 14, bottom 12, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 9, bottom 17, 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 }, conformers { { x { { -20025, 10, -4 }, { -11233, 10, -4 }, { -37639, 10, -4 }, { -44422, 10, -4 }, { 45133, 10, -4 }, { 3158, 10, -4 }, { 19488, 10, -4 }, { 17662, 10, -4 }, { 42751, 10, -4 }, { -1004, 10, -3 }, { -15597, 10, -4 }, { -30517, 10, -4 }, { -31775, 10, -4 }, { -44161, 10, -4 }, { 15631, 10, -4 }, { 4903, 10, -4 }, { 24385, 10, -4 }, { 39147, 10, -4 }, { 3315, 10, -3 }, { -819, 10, -3 }, { -12626, 10, -4 }, { -33986, 10, -4 }, { -3162, 10, -3 }, { -43958, 10, -4 }, { -53269, 10, -4 }, { -3443, 10, -4 }, { -13837, 10, -4 }, { -34638, 10, -4 }, { 43063, 10, -4 }, { 12991, 10, -4 }, { -52428, 10, -4 }, { 35563, 10, -4 }, { 54438, 10, -4 } }, y { { 763, 10, -3 }, { -25519, 10, -4 }, { -14718, 10, -4 }, { 21675, 10, -4 }, { 6399, 10, -4 }, { 3491, 10, -4 }, { -11451, 10, -4 }, { 17767, 10, -4 }, { -5937, 10, -4 }, { -2612, 10, -4 }, { -12283, 10, -4 }, { -10867, 10, -4 }, { 4009, 10, -4 }, { 7627, 10, -4 }, { -85, 10, -3 }, { 14858, 10, -4 }, { 7865, 10, -4 }, { 6112, 10, -4 }, { -13196, 10, -4 }, { -7326, 10, -4 }, { -9646, 10, -4 }, { -16996, 10, -4 }, { 9873, 10, -4 }, { 2915, 10, -4 }, { 4627, 10, -4 }, { 2055, 10, -3 }, { -27907, 10, -4 }, { -9197, 10, -4 }, { 14822, 10, -4 }, { -17948, 10, -4 }, { 23709, 10, -4 }, { -22072, 10, -4 }, { 3845, 10, -4 } }, z { { -6577, 10, -4 }, { 3156, 10, -4 }, { 15249, 10, -4 }, { -9068, 10, -4 }, { 13996, 10, -4 }, { -628, 10, -4 }, { -10743, 10, -4 }, { 8851, 10, -4 }, { -724, 10, -3 }, { -4695, 10, -4 }, { 5717, 10, -4 }, { 3648, 10, -4 }, { 866, 10, -4 }, { -7132, 10, -4 }, { -3568, 10, -4 }, { 6947, 10, -4 }, { 226, 10, -3 }, { 1032, 10, -4 }, { -12069, 10, -4 }, { -14417, 10, -4 }, { 15931, 10, -4 }, { -4751, 10, -4 }, { 10143, 10, -4 }, { -17014, 10, -4 }, { -1861, 10, -4 }, { 1081, 10, -3 }, { -5901, 10, -4 }, { 22668, 10, -4 }, { -4356, 10, -4 }, { -15056, 10, -4 }, { -14198, 10, -4 }, { -18134, 10, -4 }, { 128, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0438286A00000001" }, { 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 { 467556, 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 { 76242, 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 { "10608611 8 18339921627309435713", "11471102 20 18060416906953505180", "11796584 16 18040999488905715322", "124424 183 18342739610991503540", "12500047 106 18408600383412860767", "13134695 92 17418091009878560616", "13296908 3 18342464746201621966", "13464514 151 18051978022314355413", "13544592 145 18338803307998589998", "13675066 3 18413108389608007768", "14115302 16 18334024886435870556", "14386348 63 18341897389648574350", "15219456 202 18342178890199896926", "15375358 24 18343015601558643292", "15653759 3 18261677059819378299", "16945 1 17988930019653787984", "17834072 14 18272931609417814920", "18186145 218 18341337708254858073", "19026448 5 16515687762177156406", "19049666 15 18340211799557750707", "19422 9 16153430583741929347", "200 152 17060334124346286205", "20279233 1 18341895207541437390", "20645477 56 18409448119963335329", "20645477 70 17846498089053089270", "221357 26 18129934586556722237", "23402539 116 18337939151825299757", "23402655 69 17989200413419956293", "23503958 8 17095806628342145483", "23526113 38 18200591380513975955", "23559900 14 18338521846487172830", "25 1 18266175042040962845", "34934 24 18201709665971382022", "4072396 5 18200857501694753666", "474 4 15696850735835709066", "495365 180 17774988086276223474", "5104073 3 18411983559316795186", "6049 1 18337963393058490113", "69090 78 18201156650193375159", "77492 1 15626229017472471071", "81228 2 18127989511468334648", "8809292 202 18411144666373345258", "9709674 26 18341613784183780415" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34174, 10, -2 }, { 894, 10, -2 }, { 192, 10, -2 }, { 112, 10, -2 }, { 46, 10, -2 }, { 24, 10, -2 }, { 11, 10, -2 }, { -131, 10, -2 }, { -5, 10, -1 }, { 89, 10, -2 }, { 14, 10, -2 }, { -2, 10, -2 }, { 9, 10, -2 }, { 203, 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 { 733948, 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 { 1866, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 10, 17, 11, 14, 2, 6, 8, 9, 4, 13, 19, 12, 20, 3, 7, 5, 15, 16, 18 } } } } }, 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 { "26", "1 -0.56", "10 0.54", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 -0.07", "16 0.04", "17 0.05", "18 0.71", "19 0.44", "2 -0.68", "26 0.15", "27 0.4", "28 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.06", "33 0.4", "4 -0.68", "5 -0.68", "6 0.05", "7 -0.53", "8 -0.57", "9 -0.7" } }, { 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 { 34, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 donor", "3 6 8 16 cation", "3 7 9 19 cation", "5 1 10 11 12 13 rings", "5 6 8 15 16 17 rings", "6 7 9 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }