PC-Compounds ::= { { id { id cid 57814955 }, 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 }, element { f, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 22, 22, 22, 12, 13, 8, 13, 26, 11, 21, 33, 9, 12, 23, 10, 24, 25, 14, 15, 13, 16, 27, 17, 19, 28, 20, 29, 30, 31, 32, 34, 35, 36, 19, 20, 22, 37, 38, 39, 40, 41 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 12, bottom 9, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 13, bottom 16, below 27, 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 }, conformers { { x { { 44239, 10, -4 }, { 45745, 10, -4 }, { 52376, 10, -4 }, { -42213, 10, -4 }, { -18405, 10, -4 }, { -22014, 10, -4 }, { -13187, 10, -4 }, { -21407, 10, -4 }, { -10715, 10, -4 }, { 3159, 10, -4 }, { -21677, 10, -4 }, { -35165, 10, -4 }, { -20441, 10, -4 }, { 8067, 10, -4 }, { 11073, 10, -4 }, { -36168, 10, -4 }, { -40086, 10, -4 }, { 28802, 10, -4 }, { 20888, 10, -4 }, { 23896, 10, -4 }, { 735, 10, -4 }, { 42499, 10, -4 }, { -19518, 10, -4 }, { -10896, 10, -4 }, { -1299, 10, -3 }, { -24101, 10, -4 }, { -18573, 10, -4 }, { 2011, 10, -4 }, { 7347, 10, -4 }, { -37256, 10, -4 }, { -4263, 10, -3 }, { -3996, 10, -3 }, { -1612, 10, -3 }, { -41495, 10, -4 }, { -49637, 10, -4 }, { -32859, 10, -4 }, { 24515, 10, -4 }, { 29984, 10, -4 }, { 4629, 10, -4 }, { 6832, 10, -4 }, { 214, 10, -3 } }, y { { -7896, 10, -4 }, { -9555, 10, -4 }, { 8545, 10, -4 }, { 15889, 10, -4 }, { -11754, 10, -4 }, { -822, 10, -4 }, { -35062, 10, -4 }, { 12652, 10, -4 }, { 21138, 10, -4 }, { 1541, 10, -3 }, { -24976, 10, -4 }, { 18763, 10, -4 }, { -12043, 10, -4 }, { 6382, 10, -4 }, { 19133, 10, -4 }, { -29677, 10, -4 }, { 28251, 10, -4 }, { 4805, 10, -4 }, { 1079, 10, -4 }, { 13832, 10, -4 }, { -33205, 10, -4 }, { -888, 10, -4 }, { 12236, 10, -4 }, { 31383, 10, -4 }, { 22164, 10, -4 }, { -202, 10, -3 }, { -23322, 10, -4 }, { 3398, 10, -4 }, { 26138, 10, -4 }, { -3893, 10, -3 }, { -221, 10, -2 }, { -3148, 10, -3 }, { -44356, 10, -4 }, { 22821, 10, -4 }, { 32594, 10, -4 }, { 36332, 10, -4 }, { -5948, 10, -4 }, { 16784, 10, -4 }, { -23551, 10, -4 }, { -4096, 10, -3 }, { -34057, 10, -4 } }, z { { -12352, 10, -4 }, { 9275, 10, -4 }, { -784, 10, -4 }, { 10164, 10, -4 }, { -16674, 10, -4 }, { 3468, 10, -4 }, { -2888, 10, -4 }, { -1706, 10, -4 }, { 52, 10, -2 }, { 3651, 10, -4 }, { 3402, 10, -4 }, { 487, 10, -4 }, { -4554, 10, -4 }, { 13084, 10, -4 }, { -7215, 10, -4 }, { 3625, 10, -4 }, { -10141, 10, -4 }, { 788, 10, -4 }, { 11653, 10, -4 }, { -8646, 10, -4 }, { 92, 10, -3 }, { -757, 10, -4 }, { -12495, 10, -4 }, { 1255, 10, -4 }, { 15902, 10, -4 }, { 13341, 10, -4 }, { 138, 10, -2 }, { 216, 10, -2 }, { -1464, 10, -3 }, { 9386, 10, -4 }, { 8195, 10, -4 }, { -6501, 10, -4 }, { 124, 10, -4 }, { -19518, 10, -4 }, { -7062, 10, -4 }, { -11508, 10, -4 }, { 19103, 10, -4 }, { -1715, 10, -3 }, { -2455, 10, -4 }, { -3826, 10, -4 }, { 11747, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03722FAB00000001" }, { 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 { 373349, 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 { 30446, 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 { "10616163 171 18410294735173930994", "107951 10 18338522945450375959", "12500047 106 18412537700213514584", "12553582 1 17690841580987244183", "12592029 89 18265062331883974785", "12788726 201 18122644987065928943", "13140716 1 18342457079674891185", "138480 1 17041760885892999347", "14115302 16 18412830165980179472", "14251751 93 18335143089792941025", "14251757 5 18410017632521407036", "14866123 147 18411704313945750907", "15415430 112 18410292510502015632", "15422964 175 17475225177727210067", "16752209 62 18339345466358261355", "167882 2 17904193733718742237", "17093844 170 18268711606887421590", "17859628 97 18264205820546833986", "19784866 135 18267305515935287491", "20600515 1 18130801031088160352", "20645476 183 18260827064607054065", "20681677 155 18411698764272757592", "20871999 31 18411416245560666204", "21634736 98 18044376265038825956", "21665056 4 18410008849492309871", "23557571 272 18200032975153263200", "23559900 14 18202001015516029032", "23598291 2 17822016461785804276", "23728640 28 18412543215046292971", "3759504 43 18336261246074481837", "532947 4 17978508629354740591", "59755656 215 18340483371131135277", "81228 2 18054210305933849721", "90525 40 18407759222858281889", "9953998 17 18196062523381690938" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40923, 10, -2 }, { 855, 10, -2 }, { 397, 10, -2 }, { 112, 10, -2 }, { 708, 10, -2 }, { 311, 10, -2 }, { 7, 10, -2 }, { -134, 10, -2 }, { 45, 10, -2 }, { -498, 10, -2 }, { 37, 10, -2 }, { 9, 10, -2 }, { -14, 10, -2 }, { 4, 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 { 836168, 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 { 2383, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 9, 39, 24, 64, 23, 33, 87, 83, 48, 71, 35, 91, 46, 88, 45, 75, 72, 65, 5, 54, 85, 43, 53, 62, 68, 37, 73, 10, 49, 56, 60, 2, 58, 81, 70, 55, 89, 61, 90, 79, 31, 52, 28, 44, 41, 6, 67, 19, 7, 25, 78, 34, 51, 36, 82, 57, 22, 47, 38, 12, 76, 40, 3, 29, 26, 17, 15, 63, 14, 32, 30, 84, 8, 59, 86, 74, 27, 66, 77, 69, 16, 80, 4, 13, 42, 11, 18, 21, 20 } } } } }, 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 { "27", "1 -0.34", "10 -0.14", "11 0.33", "12 0.45", "13 0.57", "14 -0.15", "15 -0.15", "17 0.06", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.27", "22 1.16", "26 0.37", "28 0.15", "29 0.15", "3 -0.34", "33 0.36", "37 0.15", "38 0.15", "4 -0.57", "5 -0.57", "6 -0.73", "7 -0.9", "8 0.36", "9 0.14" } }, { 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 { "6", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 10 14 15 18 19 20 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }