PC-Compounds ::= { { id { id cid 70522716 }, 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, 59, 60 }, element { o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 14, 15, 22, 27, 24, 28, 25, 29, 9, 10, 13, 11, 12, 14, 15, 16, 40, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 38, 39, 17, 18, 19, 41, 20, 42, 43, 44, 45, 46, 47, 48, 21, 49, 22, 23, 24, 26, 50, 25, 26, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 14, lbottom 42, right 20, rtop 21, rbottom 49, parity any, type planar } }, 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, 59, 60 }, conformers { { x { { 4674, 10, -4 }, { -58093, 10, -4 }, { 22454, 10, -4 }, { 44651, 10, -4 }, { 69028, 10, -4 }, { -38724, 10, -4 }, { -11511, 10, -4 }, { -64382, 10, -4 }, { -27751, 10, -4 }, { -34321, 10, -4 }, { -15567, 10, -4 }, { -2246, 10, -3 }, { -50386, 10, -4 }, { 156, 10, -3 }, { -57827, 10, -4 }, { -72455, 10, -4 }, { 12488, 10, -4 }, { -83903, 10, -4 }, { -63831, 10, -4 }, { 23785, 10, -4 }, { 35495, 10, -4 }, { 34432, 10, -4 }, { 47797, 10, -4 }, { 4567, 10, -3 }, { 57972, 10, -4 }, { 59036, 10, -4 }, { 19481, 10, -4 }, { 4148, 10, -3 }, { 81207, 10, -4 }, { -24776, 10, -4 }, { -30893, 10, -4 }, { -42458, 10, -4 }, { -31541, 10, -4 }, { -17836, 10, -4 }, { -7473, 10, -4 }, { -19036, 10, -4 }, { -25458, 10, -4 }, { -57524, 10, -4 }, { -4766, 10, -3 }, { -63139, 10, -4 }, { -76727, 10, -4 }, { 11337, 10, -4 }, { -90271, 10, -4 }, { -90148, 10, -4 }, { -8016, 10, -3 }, { -6981, 10, -3 }, { -5581, 10, -3 }, { -59124, 10, -4 }, { 24994, 10, -4 }, { 48782, 10, -4 }, { 68252, 10, -4 }, { 9447, 10, -4 }, { 26601, 10, -4 }, { 1963, 10, -3 }, { 41007, 10, -4 }, { 31744, 10, -4 }, { 49225, 10, -4 }, { 88933, 10, -4 }, { 80557, 10, -4 }, { 84409, 10, -4 } }, y { { -36999, 10, -4 }, { 534, 10, -4 }, { 11065, 10, -4 }, { 26979, 10, -4 }, { 15611, 10, -4 }, { -12681, 10, -4 }, { -21464, 10, -4 }, { 12063, 10, -4 }, { -2917, 10, -4 }, { -25295, 10, -4 }, { -8185, 10, -4 }, { -311, 10, -2 }, { -7361, 10, -4 }, { -25778, 10, -4 }, { 2009, 10, -4 }, { 22185, 10, -4 }, { -16257, 10, -4 }, { 26467, 10, -4 }, { 34089, 10, -4 }, { -17227, 10, -4 }, { -8423, 10, -4 }, { 5374, 10, -4 }, { -14108, 10, -4 }, { 13487, 10, -4 }, { 7803, 10, -4 }, { -5996, 10, -4 }, { 12399, 10, -4 }, { 34729, 10, -4 }, { 8999, 10, -4 }, { -555, 10, -4 }, { 6472, 10, -4 }, { -32644, 10, -4 }, { -23742, 10, -4 }, { -9175, 10, -4 }, { -928, 10, -4 }, { -40268, 10, -4 }, { -33824, 10, -4 }, { -15359, 10, -4 }, { -2489, 10, -4 }, { 12716, 10, -4 }, { 17832, 10, -4 }, { -8838, 10, -4 }, { 33878, 10, -4 }, { 17874, 10, -4 }, { 3085, 10, -3 }, { 41729, 10, -4 }, { 31014, 10, -4 }, { 38694, 10, -4 }, { -24874, 10, -4 }, { -24849, 10, -4 }, { -11103, 10, -4 }, { 16641, 10, -4 }, { 1918, 10, -3 }, { 2666, 10, -4 }, { 45244, 10, -4 }, { 31801, 10, -4 }, { 33598, 10, -4 }, { 16713, 10, -4 }, { 4085, 10, -4 }, { 2143, 10, -4 } }, z { { 3013, 10, -4 }, { -14831, 10, -4 }, { 6665, 10, -4 }, { 3576, 10, -4 }, { -298, 10, -3 }, { -382, 10, -4 }, { -3147, 10, -4 }, { 4323, 10, -4 }, { -304, 10, -4 }, { 5727, 10, -4 }, { -7931, 10, -4 }, { -1941, 10, -4 }, { 6658, 10, -4 }, { -1014, 10, -4 }, { -2633, 10, -4 }, { -2103, 10, -4 }, { -3852, 10, -4 }, { 6994, 10, -4 }, { -6097, 10, -4 }, { 3271, 10, -4 }, { 1687, 10, -4 }, { 3431, 10, -4 }, { -1617, 10, -4 }, { 1874, 10, -4 }, { -1429, 10, -4 }, { -3175, 10, -4 }, { 20539, 10, -4 }, { -7963, 10, -4 }, { -6358, 10, -4 }, { 10004, 10, -4 }, { -5016, 10, -4 }, { 5508, 10, -4 }, { 16236, 10, -4 }, { -18615, 10, -4 }, { -6903, 10, -4 }, { 2971, 10, -4 }, { -12138, 10, -4 }, { 9024, 10, -4 }, { 16094, 10, -4 }, { 14386, 10, -4 }, { -11218, 10, -4 }, { -11653, 10, -4 }, { 2054, 10, -4 }, { 9672, 10, -4 }, { 16313, 10, -4 }, { -11173, 10, -4 }, { -12896, 10, -4 }, { 2662, 10, -4 }, { 10911, 10, -4 }, { -3015, 10, -4 }, { -5744, 10, -4 }, { 21488, 10, -4 }, { 25348, 10, -4 }, { 25542, 10, -4 }, { -5, 10, -1 }, { -12018, 10, -4 }, { -15614, 10, -4 }, { -7195, 10, -4 }, { -16126, 10, -4 }, { 156, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434175C0000000E" }, { 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 { 986037, 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 { 50757, 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 { "10050765 1 18410573960158413119", "11273773 38 18410576179991080953", "11410812 94 14548468968352715850", "1200032 147 18259706674800322386", "13248334 5 17978792312088501607", "13782708 43 11815891258745982495", "13944108 23 18197498420225190585", "14617042 71 18198629831699317569", "14790565 3 18264772236491000455", "14931854 50 17917717881000500768", "15183329 4 18060140942013484730", "15510800 12 11455593419074970693", "15927050 60 12430064671013063755", "16087824 20 18411140208630289380", "19438510 23 18186803556937923835", "20058555 10 18337952273873918677", "20567600 247 8502362335529186933", "20691028 202 18410008883472370125", "20715895 44 18411982442398619523", "21033648 29 18339631326032169568", "21298829 104 18410293609792279301", "21585482 111 18262799545787293197", "23569914 152 18057351439298898116", "2748736 6 18411127048633605985", "2838139 119 18412822495548111351", "4058900 60 18409172082473562651", "4073 2 18113623416935668090", "4169191 19 18337669720907740253", "50009960 94 11527130853650375676", "5104073 3 17968087664005235506", "5718773 13 9367340431934092919", "59682541 35 11386371474151674830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55252, 10, -2 }, { 2295, 10, -2 }, { 419, 10, -2 }, { 99, 10, -2 }, { 1638, 10, -2 }, { 35, 10, -2 }, { -22, 10, -2 }, { 2243, 10, -2 }, { 216, 10, -2 }, { 292, 10, -2 }, { 22, 10, -2 }, { 17, 10, -2 }, { 32, 10, -2 }, { -9, 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 { 1131772, 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 { 3196, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 14, 117, 123, 142, 93, 131, 86, 31, 79, 35, 91, 80, 118, 8, 81, 36, 88, 124, 70, 34, 150, 7, 84, 130, 148, 78, 119, 63, 133, 21, 126, 99, 65, 125, 115, 152, 101, 147, 16, 140, 92, 108, 37, 66, 75, 94, 107, 83, 73, 47, 134, 38, 55, 136, 29, 6, 138, 64, 45, 44, 69, 135, 59, 98, 111, 50, 114, 102, 51, 76, 61, 58, 46, 145, 104, 128, 132, 43, 96, 42, 68, 60, 120, 139, 127, 151, 103, 144, 137, 113, 40, 56, 141, 12, 49, 121, 25, 109, 116, 106, 67, 32, 74, 22, 77, 48, 87, 82, 129, 122, 146, 143, 72, 4, 149, 26, 100, 24, 18, 112, 1, 95, 5, 110, 33, 10, 19, 30, 105, 27, 62, 53, 9, 57, 23, 52, 90, 3, 71, 54, 2, 85, 97, 17, 13, 89, 28, 20, 39, 41, 15, 11 } } } } }, 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 { "32", "1 -0.57", "10 0.27", "11 0.3", "12 0.3", "13 0.33", "14 0.62", "15 0.57", "16 0.3", "17 -0.14", "2 -0.57", "20 -0.18", "21 0.03", "22 0.08", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "4 -0.36", "40 0.37", "42 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "6 -0.81", "7 -0.66", "8 -0.73", "9 0.27" } }, { 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 { 112, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "3 16 18 19 hydrophobe", "6 21 22 23 24 25 26 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }