PC-Compounds ::= { { id { id cid 70475099 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 12, 11, 17, 42, 18, 43, 6, 7, 11, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 10, 32, 33, 34, 35, 14, 15, 16, 17, 18, 17, 36, 18, 37, 19, 38, 39, 20, 21, 22, 40, 23, 41, 24, 44, 24, 45, 46 }, order { 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, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -22528, 10, -4 }, { -22476, 10, -4 }, { 22017, 10, -4 }, { 15092, 10, -4 }, { -43015, 10, -4 }, { -50195, 10, -4 }, { -48527, 10, -4 }, { -51503, 10, -4 }, { -50043, 10, -4 }, { -57805, 10, -4 }, { -28237, 10, -4 }, { -8712, 10, -4 }, { 18881, 10, -4 }, { -68, 10, -4 }, { -3559, 10, -4 }, { 33668, 10, -4 }, { 13728, 10, -4 }, { 10238, 10, -4 }, { 39829, 10, -4 }, { 3878, 10, -3 }, { 46556, 10, -4 }, { 44458, 10, -4 }, { 52234, 10, -4 }, { 51186, 10, -4 }, { -4448, 10, -3 }, { -6026, 10, -3 }, { -45049, 10, -4 }, { -42174, 10, -4 }, { -58402, 10, -4 }, { -41625, 10, -4 }, { -57603, 10, -4 }, { -55286, 10, -4 }, { -40252, 10, -4 }, { -68173, 10, -4 }, { -58162, 10, -4 }, { -4165, 10, -4 }, { -10365, 10, -4 }, { 36404, 10, -4 }, { 38458, 10, -4 }, { 33592, 10, -4 }, { 47559, 10, -4 }, { 16663, 10, -4 }, { 7639, 10, -4 }, { 43648, 10, -4 }, { 57493, 10, -4 }, { 55614, 10, -4 } }, y { { 141, 10, -2 }, { -9202, 10, -4 }, { 11075, 10, -4 }, { 15819, 10, -4 }, { 2734, 10, -4 }, { 5374, 10, -4 }, { -9478, 10, -4 }, { -7123, 10, -4 }, { -21803, 10, -4 }, { -18684, 10, -4 }, { 1431, 10, -4 }, { 1388, 10, -3 }, { 13442, 10, -4 }, { 12576, 10, -4 }, { 14966, 10, -4 }, { 13207, 10, -4 }, { 12357, 10, -4 }, { 14746, 10, -4 }, { -557, 10, -4 }, { -9731, 10, -4 }, { -4061, 10, -4 }, { -22411, 10, -4 }, { -1674, 10, -3 }, { -25915, 10, -4 }, { 1138, 10, -3 }, { 9179, 10, -4 }, { 132, 10, -2 }, { -11985, 10, -4 }, { -6926, 10, -4 }, { -1012, 10, -3 }, { -4818, 10, -4 }, { -29644, 10, -4 }, { -25961, 10, -4 }, { -16166, 10, -4 }, { -27591, 10, -4 }, { 11739, 10, -4 }, { 15983, 10, -4 }, { 17279, 10, -4 }, { 20146, 10, -4 }, { -7126, 10, -4 }, { 2994, 10, -4 }, { 10428, 10, -4 }, { 16617, 10, -4 }, { -29552, 10, -4 }, { -19463, 10, -4 }, { -35784, 10, -4 } }, z { { -4776, 10, -4 }, { -2468, 10, -4 }, { -22289, 10, -4 }, { 24924, 10, -4 }, { -664, 10, -3 }, { 6612, 10, -4 }, { -14028, 10, -4 }, { 15304, 10, -4 }, { -5117, 10, -4 }, { 7623, 10, -4 }, { -434, 10, -3 }, { -2726, 10, -4 }, { 1365, 10, -4 }, { -13596, 10, -4 }, { 1019, 10, -3 }, { 3558, 10, -4 }, { -1155, 10, -3 }, { 12236, 10, -4 }, { 2203, 10, -4 }, { 12658, 10, -4 }, { -9502, 10, -4 }, { 11408, 10, -4 }, { -10753, 10, -4 }, { -297, 10, -4 }, { -13259, 10, -4 }, { 4445, 10, -4 }, { 12317, 10, -4 }, { -22612, 10, -4 }, { -1809, 10, -3 }, { 19006, 10, -4 }, { 24113, 10, -4 }, { -10709, 10, -4 }, { -2523, 10, -4 }, { 5073, 10, -4 }, { 13996, 10, -4 }, { -23632, 10, -4 }, { 18607, 10, -4 }, { 13379, 10, -4 }, { -3492, 10, -4 }, { 21842, 10, -4 }, { -17703, 10, -4 }, { -30381, 10, -4 }, { 31121, 10, -4 }, { 19551, 10, -4 }, { -19857, 10, -4 }, { -1269, 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 "04335D5B00000001" }, { 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 { 571615, 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 { 30447, 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 { "10074138 170 17127329386271832888", "10319926 262 16916800565120907511", "10498660 4 12685105756647191964", "10692045 39 13182748005028682708", "10928967 22 18338782473107715619", "11089746 13 11311782756353334172", "11763715 3 18191608392655489212", "11796584 16 18339640044784222773", "11961588 58 12468651555122370208", "11991303 11 17680141872914168405", "12422481 6 15698003994014618825", "12596602 18 17060335257832927243", "12633257 1 17131833213568898453", "12670546 177 15357986659075910968", "13103583 49 17775011184826586923", "13533116 47 18339644537351753657", "13914758 101 17774996870376023637", "13955234 65 18198058294977292624", "1420 369 18408885135328259991", "14251751 18 18410573968035080487", "14251764 30 18410295795935979203", "14528608 73 12757150190472886067", "14848178 5 18409722946019480942", "14951699 99 13686000056192951618", "15475509 35 18271522082513306754", "15961568 22 9295291638037001307", "17349148 13 18342746216888653111", "1813 80 17894905243701639580", "19377110 9 14261062255744354533", "193927 3 18408603643160994122", "19784866 240 18337116678520418684", "1979834 28 15410905062604138724", "20567600 234 13254784755358083843", "20567600 247 18187366540560187867", "20645477 70 17168427167901584629", "20775438 99 17313953072809884618", "20775530 9 18049715218605235762", "21452121 103 10952056641158768836", "21475661 188 10951753184613485186", "21641784 216 14201388348978861119", "22393880 68 16153697756936428325", "22950370 63 18409732854588102177", "23379529 103 17677627521569797763", "23522609 53 18122660259775461564", "23559900 14 18410281528255237821", "25222932 49 17771340065509014718", "2748736 6 9295280621466920934", "2838139 119 8430309126320883450", "2916195 48 10519983773015624189", "29717793 49 17676481800625955357", "3089732 80 18408323285034750667", "312425 54 18202566194066789003", "33382 64 18409172108042334272", "3472631 163 9871756784513110763", "34797466 226 16226330434294726551", "4340502 62 18341043134155863776", "46194498 28 16660933286681919158", "463206 1 18411135874359506275", "465052 167 18273500061540847294", "474 4 11239705401545008052", "5104073 3 17131555063308422899", "543368 44 8142083161564782519", "7064713 232 14620788318892942740", "7970288 3 18117844524248829555", "960060 61 17313105224779917054", "9841814 1 17418096563455929680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47043, 10, -2 }, { 1447, 10, -2 }, { 25, 10, -1 }, { 171, 10, -2 }, { 767, 10, -2 }, { 109, 10, -2 }, { 2, 10, -1 }, { 1209, 10, -2 }, { 28, 10, -2 }, { -139, 10, -2 }, { 24, 10, -2 }, { -38, 10, -2 }, { -37, 10, -2 }, { -3, 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 { 1009525, 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 { 2562, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 127, 128, 109, 8, 89, 46, 106, 54, 34, 113, 118, 60, 50, 43, 112, 20, 31, 138, 41, 28, 134, 99, 49, 7, 145, 57, 67, 39, 25, 47, 86, 102, 27, 121, 87, 100, 143, 131, 72, 66, 101, 108, 151, 92, 12, 79, 124, 63, 116, 77, 55, 111, 59, 44, 36, 148, 35, 110, 10, 74, 98, 146, 65, 53, 24, 81, 119, 45, 105, 93, 141, 16, 14, 21, 88, 62, 139, 30, 103, 133, 90, 75, 126, 85, 142, 147, 76, 11, 4, 144, 129, 48, 17, 2, 5, 22, 123, 18, 120, 80, 82, 137, 132, 40, 61, 84, 107, 52, 73, 115, 114, 32, 64, 96, 70, 94, 15, 56, 23, 9, 68, 3, 58, 19, 26, 83, 149, 122, 78, 136, 104, 71, 51, 29, 91, 125, 42, 69, 150, 135, 117, 6, 140, 97, 95, 37, 38, 130, 33, 13 } } } } }, 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 { "28", "1 -0.23", "11 0.66", "12 0.08", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.29", "17 0.08", "18 0.08", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.53", "36 0.15", "37 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.45", "43 0.45", "44 0.15", "45 0.15", "46 0.15", "5 0.06" } }, { 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 { 62, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 12 13 14 15 17 18 rings", "6 19 20 21 22 23 24 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }