PC-Compounds ::= { { id { id cid 56593109 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 14, 15, 8, 41, 16, 9, 10, 16, 6, 7, 16, 11, 17, 11, 12, 13, 14, 28, 29, 15, 30, 31, 17, 18, 20, 19, 21, 32, 33, 34, 35, 36, 22, 37, 23, 38, 24, 39, 25, 40, 26, 42, 27, 43, 26, 44, 27, 45, 46, 47 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, 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, 47 }, conformers { { x { { -51057, 10, -4 }, { 2476, 10, -3 }, { -34843, 10, -4 }, { -33017, 10, -4 }, { -15481, 10, -4 }, { -6604, 10, -4 }, { -10475, 10, -4 }, { 17012, 10, -4 }, { -43676, 10, -4 }, { -29172, 10, -4 }, { 461, 10, -3 }, { 27336, 10, -4 }, { 15282, 10, -4 }, { -55465, 10, -4 }, { -41577, 10, -4 }, { -28618, 10, -4 }, { 2268, 10, -4 }, { 40379, 10, -4 }, { 16848, 10, -4 }, { 23429, 10, -4 }, { 12185, 10, -4 }, { 49515, 10, -4 }, { 15316, 10, -4 }, { 32564, 10, -4 }, { 10654, 10, -4 }, { 45607, 10, -4 }, { 1222, 10, -3 }, { -3936, 10, -3 }, { -46861, 10, -4 }, { -22793, 10, -4 }, { -23839, 10, -4 }, { -62983, 10, -4 }, { -60265, 10, -4 }, { -46358, 10, -4 }, { -38787, 10, -4 }, { 8971, 10, -4 }, { 43702, 10, -4 }, { 18896, 10, -4 }, { 13359, 10, -4 }, { 10741, 10, -4 }, { 30296, 10, -4 }, { 59665, 10, -4 }, { 16448, 10, -4 }, { 29518, 10, -4 }, { 8195, 10, -4 }, { 52716, 10, -4 }, { 10997, 10, -4 } }, y { { -14307, 10, -4 }, { 793, 10, -4 }, { 25591, 10, -4 }, { 5553, 10, -4 }, { 14349, 10, -4 }, { 5312, 10, -4 }, { 23774, 10, -4 }, { 1153, 10, -4 }, { 8653, 10, -4 }, { -8648, 10, -4 }, { 8795, 10, -4 }, { 7424, 10, -4 }, { -14153, 10, -4 }, { -758, 10, -4 }, { -17485, 10, -4 }, { 15603, 10, -4 }, { 19978, 10, -4 }, { 2515, 10, -4 }, { -18665, 10, -4 }, { 17884, 10, -4 }, { -23189, 10, -4 }, { 8066, 10, -4 }, { -32215, 10, -4 }, { 23436, 10, -4 }, { -36737, 10, -4 }, { 18527, 10, -4 }, { -41251, 10, -4 }, { 7297, 10, -4 }, { 19084, 10, -4 }, { -11031, 10, -4 }, { -10697, 10, -4 }, { 1018, 10, -4 }, { 683, 10, -4 }, { -16356, 10, -4 }, { -28007, 10, -4 }, { 25504, 10, -4 }, { -5656, 10, -4 }, { -11944, 10, -4 }, { 21924, 10, -4 }, { -19884, 10, -4 }, { -7184, 10, -4 }, { 4235, 10, -4 }, { -35721, 10, -4 }, { 31562, 10, -4 }, { -43768, 10, -4 }, { 22843, 10, -4 }, { -51795, 10, -4 } }, z { { 13145, 10, -4 }, { -21033, 10, -4 }, { -7691, 10, -4 }, { 4322, 10, -4 }, { -8873, 10, -4 }, { -4037, 10, -4 }, { -17296, 10, -4 }, { -8494, 10, -4 }, { 1385, 10, -3 }, { 4065, 10, -4 }, { -10367, 10, -4 }, { 1628, 10, -4 }, { -5168, 10, -4 }, { 11965, 10, -4 }, { 2939, 10, -4 }, { -4272, 10, -4 }, { -18398, 10, -4 }, { 223, 10, -3 }, { 7938, 10, -4 }, { 9986, 10, -4 }, { -15332, 10, -4 }, { 11191, 10, -4 }, { 10879, 10, -4 }, { 18946, 10, -4 }, { -12391, 10, -4 }, { 1955, 10, -3 }, { 715, 10, -4 }, { 23838, 10, -4 }, { 12934, 10, -4 }, { -446, 10, -3 }, { 13412, 10, -4 }, { 19716, 10, -4 }, { 2212, 10, -4 }, { -6867, 10, -4 }, { 4082, 10, -4 }, { -24814, 10, -4 }, { -4108, 10, -4 }, { 16211, 10, -4 }, { 994, 10, -3 }, { -25581, 10, -4 }, { -21392, 10, -4 }, { 11674, 10, -4 }, { 21097, 10, -4 }, { 25479, 10, -4 }, { -20295, 10, -4 }, { 26535, 10, -4 }, { 3009, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F8AD500000002" }, { 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 { 958057, 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 { 50809, 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 { "11578080 2 18193278498787797633", "12035758 1 18272359855604675130", "12422481 6 18263905684406799050", "12553582 1 18114197362395042429", "12596602 18 17203061750602800155", "12788726 201 17184196582768794534", "12839892 36 18260821614108802770", "12930653 34 18411128117632264749", "13140716 1 17974579288424782899", "13533116 47 18198350563876107249", "13583140 156 18201151071120645269", "14081887 123 18408884014685005449", "14150022 121 17191764491823491200", "14178342 30 18333450915591540957", "14223421 5 18337389318770312221", "14787075 74 17630319972574163993", "14863182 85 18188506729844342878", "15142526 21 17702938283093089625", "15338160 23 17335324422116574480", "15420108 30 18272081729716414215", "17349148 13 17240484736322455825", "17809404 112 17822560626259180255", "17913733 40 18202271499080416986", "18681886 176 17969805110211105780", "1979834 28 18337126643430244699", "21120745 212 16833204434390548534", "21304303 172 17548409766989322686", "21401589 2 17629740517504796392", "21756936 100 17058639893045475280", "22182313 1 18042405738581137925", "22956985 138 17969778571582309938", "23559900 14 18043815273194983277", "255183 313 18267283491738327128", "392239 28 18131072683600317641", "427121 178 18343024432211968018", "4340502 62 18060144279561938659", "469060 322 18118100679902220247", "484985 159 14062567240914070776", "5265222 85 18336274544015702774", "58260988 521 18335422344772966634", "6371380 46 17326892877090983085", "6442390 28 18341332296680610538", "7064713 232 18269840972415789827", "7288768 16 17557401474022708304", "81228 2 17688841535366614220" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51812, 10, -2 }, { 958, 10, -2 }, { 414, 10, -2 }, { 188, 10, -2 }, { 894, 10, -2 }, { 43, 10, -1 }, { -26, 10, -2 }, { -375, 10, -2 }, { 651, 10, -2 }, { -185, 10, -2 }, { -25, 10, -2 }, { -62, 10, -2 }, { -69, 10, -2 }, { 206, 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 { 1126973, 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 { 2799, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 47, 31, 36, 82, 22, 90, 89, 5, 88, 62, 20, 42, 37, 77, 74, 34, 78, 10, 54, 73, 8, 3, 65, 91, 71, 38, 40, 63, 45, 69, 35, 25, 6, 53, 50, 76, 58, 80, 60, 67, 23, 27, 39, 1, 49, 55, 16, 87, 52, 19, 61, 33, 43, 79, 41, 11, 56, 44, 4, 84, 28, 7, 83, 29, 57, 17, 9, 72, 75, 51, 30, 86, 12, 59, 21, 81, 66, 26, 32, 13, 48, 15, 24, 70, 64, 14, 68, 85, 18, 46 } } } } }, 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 { "39", "1 -0.56", "10 0.3", "11 0.11", "12 -0.14", "13 -0.14", "14 0.28", "15 0.28", "16 0.64", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.83", "6 -0.71", "7 -0.71", "8 0.75", "9 0.3" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 6 acceptor", "1 7 acceptor", "5 5 6 7 11 17 rings", "6 1 4 9 10 14 15 rings", "6 12 18 20 22 24 26 rings", "6 13 19 21 23 25 27 rings" } } }, count { heavy-atom 27, 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 1 } } }