PC-Compounds ::= { { id { id cid 54650368 }, 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 { f, o, o, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29 }, aid2 { 27, 11, 37, 12, 8, 9, 12, 13, 21, 26, 8, 9, 10, 30, 11, 31, 13, 32, 14, 15, 33, 34, 16, 17, 35, 18, 36, 20, 21, 19, 38, 19, 39, 22, 23, 40, 41, 24, 25, 26, 42, 27, 43, 28, 44, 45, 29, 29, 46, 47 }, order { single, single, single, double, single, single, single, triple, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 11, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 7, bottom 13, below 32, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -68962, 10, -4 }, { 20293, 10, -4 }, { 46523, 10, -4 }, { 27252, 10, -4 }, { 11055, 10, -4 }, { 61521, 10, -4 }, { 9246, 10, -4 }, { 16618, 10, -4 }, { 19108, 10, -4 }, { -581, 10, -3 }, { 1041, 10, -3 }, { 40625, 10, -4 }, { 14639, 10, -4 }, { -14265, 10, -4 }, { -10933, 10, -4 }, { 48291, 10, -4 }, { -27843, 10, -4 }, { -24512, 10, -4 }, { -32967, 10, -4 }, { 49625, 10, -4 }, { 54376, 10, -4 }, { -47053, 10, -4 }, { 569, 10, -2 }, { -513, 10, -2 }, { -56385, 10, -4 }, { 626, 10, -2 }, { -64879, 10, -4 }, { -69963, 10, -4 }, { -74211, 10, -4 }, { 10988, 10, -4 }, { 19735, 10, -4 }, { 23723, 10, -4 }, { 257, 10, -3 }, { 6421, 10, -4 }, { -10763, 10, -4 }, { -4688, 10, -4 }, { 16022, 10, -4 }, { -34009, 10, -4 }, { -28126, 10, -4 }, { 45048, 10, -4 }, { 53676, 10, -4 }, { 58072, 10, -4 }, { -44384, 10, -4 }, { -53587, 10, -4 }, { 68373, 10, -4 }, { -77242, 10, -4 }, { -84784, 10, -4 } }, y { { -26584, 10, -4 }, { 29061, 10, -4 }, { 20651, 10, -4 }, { 10043, 10, -4 }, { -16113, 10, -4 }, { -16649, 10, -4 }, { 9492, 10, -4 }, { 19849, 10, -4 }, { -1071, 10, -4 }, { 6906, 10, -4 }, { 23131, 10, -4 }, { 10579, 10, -4 }, { -9418, 10, -4 }, { 17503, 10, -4 }, { -6019, 10, -4 }, { -1949, 10, -4 }, { 15172, 10, -4 }, { -835, 10, -3 }, { 2245, 10, -4 }, { -10741, 10, -4 }, { -5336, 10, -4 }, { -168, 10, -4 }, { -22483, 10, -4 }, { -12457, 10, -4 }, { 9796, 10, -4 }, { -24949, 10, -4 }, { -14785, 10, -4 }, { 7467, 10, -4 }, { -4822, 10, -4 }, { 1149, 10, -3 }, { 28758, 10, -4 }, { -6766, 10, -4 }, { 30659, 10, -4 }, { 14437, 10, -4 }, { 27764, 10, -4 }, { -1436, 10, -3 }, { 31137, 10, -4 }, { 23714, 10, -4 }, { -18505, 10, -4 }, { -8531, 10, -4 }, { 1126, 10, -4 }, { -29482, 10, -4 }, { -20404, 10, -4 }, { 19401, 10, -4 }, { -33967, 10, -4 }, { 15193, 10, -4 }, { -6642, 10, -4 } }, z { { -10087, 10, -4 }, { -19255, 10, -4 }, { -5438, 10, -4 }, { 1335, 10, -4 }, { -138, 10, -2 }, { 13675, 10, -4 }, { 11024, 10, -4 }, { 2445, 10, -4 }, { 5907, 10, -4 }, { 8605, 10, -4 }, { -10919, 10, -4 }, { -1605, 10, -4 }, { -5027, 10, -4 }, { 5316, 10, -4 }, { 9716, 10, -4 }, { -231, 10, -4 }, { 3138, 10, -4 }, { 7539, 10, -4 }, { 4248, 10, -4 }, { -10921, 10, -4 }, { 11748, 10, -4 }, { 1988, 10, -4 }, { -9328, 10, -4 }, { -3061, 10, -4 }, { 4858, 10, -4 }, { 3058, 10, -4 }, { -5239, 10, -4 }, { 2679, 10, -4 }, { -2371, 10, -4 }, { 21733, 10, -4 }, { 8025, 10, -4 }, { 14058, 10, -4 }, { -10023, 10, -4 }, { -16219, 10, -4 }, { 5179, 10, -4 }, { 12784, 10, -4 }, { -27741, 10, -4 }, { 482, 10, -4 }, { 8911, 10, -4 }, { -20525, 10, -4 }, { 20446, 10, -4 }, { -17521, 10, -4 }, { -5714, 10, -4 }, { 9095, 10, -4 }, { 4818, 10, -4 }, { 498, 10, -3 }, { -4053, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341E60000000001" }, { 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 { 975362, 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 { 45674, 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 { "10 15 13830125092253861034", "10670039 82 15574989525144956735", "10693767 8 18261387819837878074", "11524674 6 16128654163648134751", "11719270 70 17846498110459886511", "11963148 33 18343014467419512615", "11991303 11 15864080896522437083", "12107698 1 18334857195179124045", "12166972 35 18408606967540209913", "12236239 1 18411982485955070865", "13533116 47 18411702106026358712", "13540713 4 16879936263276249136", "13782708 43 18412543223820765923", "13862211 1 18411981342950249994", "14068700 675 18411702054054383832", "14251757 52 10953460730197369838", "14347332 77 18337107865284580545", "146900 427 9727637189521240836", "15183329 4 18261114058294727067", "15419008 42 17628358169227001805", "1577012 14 18341620334351882537", "17349148 13 18341061735231681888", "18222031 100 18334863792702467272", "19958102 18 18040710377171079987", "20028762 73 18272370850014493350", "20105231 36 18261114119870461003", "21130935 74 18060419101254908971", "21267235 1 18409454648044353432", "21304304 249 18342460305543542030", "21521239 73 18334573564018126187", "21641784 216 15574989533724524141", "221357 26 17676203567664192604", "22224240 67 12031779258278196193", "22956985 138 17626959577847500750", "23081809 10 18343310279375955777", "23522609 53 18126597637106415833", "23559900 14 18260548978322558641", "23569943 247 18189896409689841515", "29717793 49 18408324388904097128", "3004659 81 18408606954944763376", "3103668 31 17750789940058040309", "34797466 226 13190345638423106672", "3986486 107 11242536541541131866", "4073 2 18115873081870525738", "4340502 62 12031786946786757316", "439807 62 18271525407867987687", "5372103 7 14997720740235333622", "5718773 13 18342735208719025591", "5758199 1 10447923984106950521", "59682541 35 17489576862718893970", "59682541 52 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{ { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 21, 15, 23, 36, 32, 11, 33, 42, 41, 38, 17, 40, 16, 14, 37, 44, 24, 5, 20, 48, 30, 45, 50, 12, 39, 26, 31, 18, 43, 47, 27, 6, 29, 13, 8, 22, 46, 28, 9, 3, 35, 19, 34, 4, 7, 10, 49, 2 } } } } }, 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 { "40", "1 -0.19", "10 -0.11", "11 0.28", "12 0.54", "13 0.38", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "2 -0.68", "20 -0.15", "21 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.57", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.51", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.56", "6 -0.62", "7 0.11", "8 0.22", "9 0.41" } }, { 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 { 58, 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 { "9", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "4 4 7 8 9 rings", "6 10 14 15 17 18 19 rings", "6 22 24 25 27 28 29 rings", "6 6 16 20 21 23 26 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }