PC-Compounds ::= { { id { id cid 71442958 }, 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 { s, s, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16 }, aid2 { 9, 12, 13, 15, 14, 30, 14, 17, 33, 17, 9, 10, 22, 16, 31, 32, 11, 18, 12, 14, 19, 13, 20, 21, 23, 24, 25, 26, 16, 27, 28, 17, 29 }, order { single, single, single, single, single, single, double, single, 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 } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 11, below 18, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 12, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 16, above 8, top 15, bottom 17, below 29, 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, 32, 33 }, conformers { { x { { -33075, 10, -4 }, { 2162, 10, -3 }, { -50853, 10, -4 }, { -28835, 10, -4 }, { 38496, 10, -4 }, { 5643, 10, -3 }, { -20913, 10, -4 }, { 39695, 10, -4 }, { -19158, 10, -4 }, { -35409, 10, -4 }, { -5866, 10, -4 }, { -41995, 10, -4 }, { 5861, 10, -4 }, { -37642, 10, -4 }, { 32765, 10, -4 }, { 34548, 10, -4 }, { 44331, 10, -4 }, { -19753, 10, -4 }, { -39138, 10, -4 }, { -5048, 10, -4 }, { -5401, 10, -4 }, { -16315, 10, -4 }, { -40826, 10, -4 }, { -52654, 10, -4 }, { 5631, 10, -4 }, { 536, 10, -3 }, { 42419, 10, -4 }, { 28874, 10, -4 }, { 25045, 10, -4 }, { -52533, 10, -4 }, { 40082, 10, -4 }, { 33214, 10, -4 }, { 4508, 10, -3 } }, y { { -2259, 10, -3 }, { -1807, 10, -3 }, { 19612, 10, -4 }, { 24627, 10, -4 }, { 6353, 10, -4 }, { 8103, 10, -4 }, { -156, 10, -4 }, { 13503, 10, -4 }, { -14722, 10, -4 }, { 222, 10, -3 }, { -19082, 10, -4 }, { -6993, 10, -4 }, { -12809, 10, -4 }, { 16606, 10, -4 }, { -9032, 10, -4 }, { 5521, 10, -4 }, { 6908, 10, -4 }, { -17791, 10, -4 }, { 406, 10, -4 }, { -30025, 10, -4 }, { -16277, 10, -4 }, { 4488, 10, -4 }, { -3411, 10, -4 }, { -8387, 10, -4 }, { -15852, 10, -4 }, { -1899, 10, -4 }, { -14226, 10, -4 }, { -9746, 10, -4 }, { 10102, 10, -4 }, { 29027, 10, -4 }, { 23324, 10, -4 }, { 12999, 10, -4 }, { 7113, 10, -4 } }, z { { 4582, 10, -4 }, { 1704, 10, -4 }, { -632, 10, -4 }, { 2471, 10, -4 }, { 18836, 10, -4 }, { 5055, 10, -4 }, { -3163, 10, -4 }, { -16063, 10, -4 }, { -4145, 10, -4 }, { -3595, 10, -4 }, { 1855, 10, -4 }, { 6569, 10, -4 }, { -561, 10, -3 }, { -256, 10, -4 }, { -9287, 10, -4 }, { -4918, 10, -4 }, { 6597, 10, -4 }, { -14655, 10, -4 }, { -13764, 10, -4 }, { 1366, 10, -4 }, { 12472, 10, -4 }, { -10985, 10, -4 }, { 16853, 10, -4 }, { 4541, 10, -4 }, { -16127, 10, -4 }, { -5144, 10, -4 }, { -9215, 10, -4 }, { -19507, 10, -4 }, { -1953, 10, -4 }, { 1551, 10, -4 }, { -1335, 10, -3 }, { -23916, 10, -4 }, { 26067, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442220E00000001" }, { 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 { 209277, 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 { 61009, 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 { "10498660 4 18272936011627418152", "10670039 82 18335152994235673508", "11405975 8 18335139735260732130", "12173636 292 18412542111335117911", "122479 349 18409170991293308679", "12596602 18 17168427189397143512", "12633257 1 17748823020981313892", "12788726 201 17391088288659588778", "14123255 352 18342734130966674752", "1420 369 8790591616089717805", "14251757 17 17917990585638208232", "14576447 43 11167942463949412422", "15239154 128 18410017623720358879", "17834072 32 18339084770470031165", "18186145 218 17346607408344791310", "20432913 95 14707200037489864338", "20645477 56 17988928924031367974", "20645477 70 16558484027938819022", "21388113 180 17844795074697223096", "21652331 79 18411422812829412319", "23503958 25 18270966859390361874", "235170 7 16487258763548905141", "23557571 272 18340786912890586543", "23559900 14 18339647720323895070", "341906 21 18409166627706275406", "474 4 18041000630833836958", "5104073 3 18261680259929210835", "7064713 232 18334859398291826804", "7808743 9 18195810902242391276", "960060 61 13254797940918303434", "9981440 41 18334858316366549115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32411, 10, -2 }, { 1219, 10, -2 }, { 256, 10, -2 }, { 108, 10, -2 }, { 59, 10, -1 }, { 28, 10, -2 }, { 13, 10, -2 }, { 63, 10, -1 }, { 153, 10, -2 }, { -262, 10, -2 }, { 6, 10, -2 }, { 136, 10, -2 }, { 17, 10, -2 }, { 38, 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 { 613625, 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 { 2012, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 145, 22, 68, 98, 19, 78, 131, 143, 35, 133, 36, 66, 151, 30, 26, 53, 21, 147, 7, 97, 127, 31, 138, 37, 146, 62, 129, 17, 48, 113, 99, 10, 40, 12, 44, 109, 90, 80, 136, 39, 134, 125, 137, 11, 29, 126, 54, 51, 116, 108, 45, 8, 86, 67, 92, 55, 61, 117, 5, 114, 9, 13, 89, 65, 6, 56, 43, 148, 81, 105, 25, 120, 23, 75, 76, 71, 41, 102, 18, 63, 87, 2, 141, 20, 60, 14, 112, 57, 79, 83, 4, 123, 64, 91, 77, 24, 69, 100, 140, 101, 49, 149, 38, 150, 115, 82, 16, 85, 142, 121, 73, 95, 128, 94, 3, 93, 88, 110, 84, 52, 130, 42, 103, 70, 72, 58, 119, 27, 74, 59, 144, 50, 96, 124, 106, 15, 118, 139, 135, 111, 132, 107, 33, 34, 104, 47, 46, 28, 122, 32 } } } } }, 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 { "21", "1 -0.46", "10 0.33", "12 0.23", "13 0.23", "14 0.66", "15 0.23", "16 0.33", "17 0.66", "2 -0.46", "22 0.36", "3 -0.65", "30 0.5", "31 0.36", "32 0.36", "33 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.9", "8 -0.99", "9 0.5" } }, { 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 { 8, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "3 3 4 14 anion", "3 5 6 17 anion", "4 2 11 13 15 hydrophobe", "5 1 7 9 10 12 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 1 } } }