PC-Compounds ::= { { id { id cid 45100462 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, 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, c, c, h, h, h, h, h, h, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30 }, aid2 { 20, 21, 27, 30, 29, 30, 9, 20, 21, 15, 16, 19, 17, 18, 22, 19, 20, 52, 10, 11, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 17, 42, 43, 18, 44, 45, 46, 47, 48, 49, 23, 23, 24, 50, 51, 53, 25, 26, 27, 54, 28, 55, 29, 29, 56, 57, 58 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 44806, 10, -4 }, { 41166, 10, -4 }, { -71615, 10, -4 }, { -81093, 10, -4 }, { 43889, 10, -4 }, { 2707, 10, -4 }, { -24684, 10, -4 }, { 24403, 10, -4 }, { 58204, 10, -4 }, { 64371, 10, -4 }, { 61781, 10, -4 }, { 79459, 10, -4 }, { 76875, 10, -4 }, { 83005, 10, -4 }, { -3369, 10, -4 }, { -6653, 10, -4 }, { -14962, 10, -4 }, { -18174, 10, -4 }, { 16229, 10, -4 }, { 38228, 10, -4 }, { 36518, 10, -4 }, { -35907, 10, -4 }, { 21831, 10, -4 }, { -48025, 10, -4 }, { -53689, 10, -4 }, { -53554, 10, -4 }, { -64798, 10, -4 }, { -64811, 10, -4 }, { -70209, 10, -4 }, { -81928, 10, -4 }, { 62626, 10, -4 }, { 6233, 10, -3 }, { 60145, 10, -4 }, { 57248, 10, -4 }, { 57908, 10, -4 }, { 83447, 10, -4 }, { 84276, 10, -4 }, { 79054, 10, -4 }, { 81536, 10, -4 }, { 79412, 10, -4 }, { 93896, 10, -4 }, { 3801, 10, -4 }, { -6896, 10, -4 }, { -10599, 10, -4 }, { -2007, 10, -4 }, { -11071, 10, -4 }, { -19798, 10, -4 }, { -14358, 10, -4 }, { -25306, 10, -4 }, { -39032, 10, -4 }, { -33054, 10, -4 }, { 1993, 10, -3 }, { 16049, 10, -4 }, { -49596, 10, -4 }, { -49119, 10, -4 }, { -69102, 10, -4 }, { -81144, 10, -4 }, { -91695, 10, -4 } }, y { { -25127, 10, -4 }, { 19653, 10, -4 }, { -6835, 10, -4 }, { 13838, 10, -4 }, { -2555, 10, -4 }, { -6878, 10, -4 }, { -8092, 10, -4 }, { -15634, 10, -4 }, { -1163, 10, -4 }, { 2471, 10, -4 }, { 9174, 10, -4 }, { 4524, 10, -4 }, { 11202, 10, -4 }, { 14804, 10, -4 }, { -19765, 10, -4 }, { 335, 10, -3 }, { -17766, 10, -4 }, { 4853, 10, -4 }, { -5108, 10, -4 }, { -15144, 10, -4 }, { 8674, 10, -4 }, { -6508, 10, -4 }, { 6742, 10, -4 }, { -749, 10, -4 }, { -7441, 10, -4 }, { 11313, 10, -4 }, { -1788, 10, -4 }, { 16821, 10, -4 }, { 10017, 10, -4 }, { 3115, 10, -4 }, { -10706, 10, -4 }, { -5523, 10, -4 }, { 11578, 10, -4 }, { 18951, 10, -4 }, { 5889, 10, -4 }, { 775, 10, -3 }, { -5037, 10, -4 }, { 19105, 10, -4 }, { 2021, 10, -4 }, { 24691, 10, -4 }, { 15517, 10, -4 }, { -26578, 10, -4 }, { -24589, 10, -4 }, { 284, 10, -4 }, { 13141, 10, -4 }, { -14401, 10, -4 }, { -27482, 10, -4 }, { 9151, 10, -4 }, { 12024, 10, -4 }, { -16292, 10, -4 }, { -586, 10, -4 }, { -24465, 10, -4 }, { 15391, 10, -4 }, { -16783, 10, -4 }, { 16501, 10, -4 }, { 26121, 10, -4 }, { 736, 10, -3 }, { -1755, 10, -4 } }, z { { -771, 10, -3 }, { 5078, 10, -4 }, { -17202, 10, -4 }, { -9229, 10, -4 }, { -182, 10, -3 }, { 37, 10, -4 }, { 7824, 10, -4 }, { -3807, 10, -4 }, { -2996, 10, -4 }, { 10532, 10, -4 }, { -13707, 10, -4 }, { 9468, 10, -4 }, { -14743, 10, -4 }, { -1239, 10, -4 }, { 3333, 10, -4 }, { -4614, 10, -4 }, { 13115, 10, -4 }, { 5339, 10, -4 }, { -398, 10, -4 }, { -4665, 10, -4 }, { 2072, 10, -4 }, { 17065, 10, -4 }, { 2483, 10, -4 }, { 10234, 10, -4 }, { -642, 10, -4 }, { 14884, 10, -4 }, { -656, 10, -3 }, { 8712, 10, -4 }, { -2008, 10, -4 }, { -18835, 10, -4 }, { -6118, 10, -4 }, { 17769, 10, -4 }, { 14862, 10, -4 }, { -11814, 10, -4 }, { -23435, 10, -4 }, { 19153, 10, -4 }, { 7074, 10, -4 }, { -22015, 10, -4 }, { -18529, 10, -4 }, { 1871, 10, -4 }, { -2205, 10, -4 }, { 8068, 10, -4 }, { -5868, 10, -4 }, { -14393, 10, -4 }, { -6187, 10, -4 }, { 2282, 10, -3 }, { 14695, 10, -4 }, { 147, 10, -2 }, { 1112, 10, -4 }, { 20978, 10, -4 }, { 25863, 10, -4 }, { -6054, 10, -4 }, { 5559, 10, -4 }, { -4338, 10, -4 }, { 23346, 10, -4 }, { 12264, 10, -4 }, { -2891, 10, -3 }, { -17819, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02B02DAE00000002" }, { 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 { 720487, 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 { 61056, 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 16950286212650008356", "10076449 9 11095883787131586226", "10533779 47 14490467535264966288", "10554248 39 18333453127594774214", "10595046 47 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"17093844 174 16805608088354907457", "1754911 235 17632860823687142716", "18365409 1 15912755215674844388", "18681886 176 16917058976112838915", "2026 5 10807397186892136956", "21150785 3 16630525141617084067", "21267235 1 9079118856397399506", "22288116 15 18059854004767191239", "23081809 10 17775290404872094843", "23559900 14 18411422842614492177", "23576562 1 18057321892963535620", "246663 6 11095883778467571133", "24771293 8 18412831265439027252", "249057 3 17489583510689574645", "3178227 256 7853573505085267096", "335352 9 18272939328412834918", "4073 2 18261402160301299179", "4169191 19 18334868220370819673", "4330586 98 17559099086285999959", "437795 83 18262230024723891285", "45377200 153 14548725257862606373", "504579 68 17918276467325100269", "504843 32 18114750429698515515", "54039377 194 13830126222611260805", "5470011 282 14476962285490617848", "6009941 240 17312827103729546969", "636775 72 17458339694825265869", "636775 8 14907897215313092261", "7226269 152 16950002530846396353", "9953998 17 13117998903714815957", "9995097 26 13973963224847953814", "999808 66 11959728283623738997" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57398, 10, -2 }, { 2834, 10, -2 }, { 18, 10, -1 }, { 144, 10, -2 }, { 322, 10, -2 }, { 5, 10, -1 }, { -14, 10, -2 }, { -1331, 10, -2 }, { -71, 10, -1 }, { -76, 10, -2 }, { 0, 10, 0 }, { 159, 10, -2 }, { -1, 10, -1 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1242312, 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 { 3117, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 37, 50, 87, 45, 59, 88, 93, 57, 79, 91, 76, 67, 49, 18, 38, 52, 48, 44, 5, 84, 30, 72, 86, 90, 31, 33, 71, 89, 62, 94, 63, 43, 56, 46, 73, 78, 55, 42, 82, 12, 81, 92, 83, 20, 40, 34, 10, 19, 69, 17, 47, 95, 35, 58, 16, 77, 85, 51, 26, 61, 21, 39, 15, 32, 7, 24, 65, 66, 14, 36, 54, 11, 75, 74, 28, 70, 53, 64, 23, 1, 27, 22, 3, 9, 68, 60, 13, 25, 6, 80, 8, 41, 4, 29 } } } } }, 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 { "30", "1 -0.57", "15 0.37", "16 0.37", "17 0.27", "18 0.27", "19 0.21", "2 -0.57", "20 0.69", "21 0.62", "22 0.41", "23 -0.14", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 0.08", "3 -0.36", "30 0.56", "4 -0.36", "5 -0.42", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.84", "7 -0.81", "8 -0.54", "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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 8 donor", "5 3 4 27 29 30 rings", "6 24 25 26 27 28 29 rings", "6 5 8 19 20 21 23 rings", "6 6 7 15 16 17 18 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 30, 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 4 } } }