PC-Compounds ::= { { id { id cid 60193779 }, 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, 61, 62, 63, 64, 65, 66 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 21, 59, 22, 28, 31, 9, 10, 14, 12, 18, 22, 17, 20, 24, 29, 33, 9, 10, 12, 13, 35, 36, 37, 38, 14, 15, 16, 39, 40, 41, 17, 19, 42, 43, 16, 44, 45, 46, 47, 18, 21, 48, 20, 23, 25, 49, 50, 26, 27, 51, 52, 53, 54, 28, 55, 29, 56, 57, 28, 58, 30, 32, 60, 61, 62, 63, 34, 64, 34, 65, 66 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 18, above 5, top 17, bottom 21, below 48, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -22515, 10, -4 }, { -32673, 10, -4 }, { 61368, 10, -4 }, { 8231, 10, -4 }, { -14086, 10, -4 }, { 15348, 10, -4 }, { -57923, 10, -4 }, { 6159, 10, -4 }, { 4605, 10, -4 }, { 14649, 10, -4 }, { 21505, 10, -4 }, { -6655, 10, -4 }, { 13604, 10, -4 }, { 17965, 10, -4 }, { 25254, 10, -4 }, { 12136, 10, -4 }, { 6779, 10, -4 }, { -7466, 10, -4 }, { 2661, 10, -3 }, { 27485, 10, -4 }, { -8762, 10, -4 }, { -26988, 10, -4 }, { 37791, 10, -4 }, { 12101, 10, -4 }, { 39014, 10, -4 }, { -3413, 10, -3 }, { 49374, 10, -4 }, { 49974, 10, -4 }, { -4758, 10, -3 }, { -48782, 10, -4 }, { 61363, 10, -4 }, { -61412, 10, -4 }, { -70046, 10, -4 }, { -72299, 10, -4 }, { -5491, 10, -4 }, { 11521, 10, -4 }, { 25508, 10, -4 }, { 1257, 10, -3 }, { 2687, 10, -3 }, { -4205, 10, -4 }, { -12886, 10, -4 }, { 27164, 10, -4 }, { 13634, 10, -4 }, { 25045, 10, -4 }, { 33, 10, -1 }, { 11071, 10, -4 }, { 3121, 10, -4 }, { -12367, 10, -4 }, { -4038, 10, -4 }, { -4249, 10, -4 }, { 37615, 10, -4 }, { 15841, 10, -4 }, { 133, 10, -3 }, { 16833, 10, -4 }, { 38948, 10, -4 }, { -35465, 10, -4 }, { -28204, 10, -4 }, { 57953, 10, -4 }, { -2314, 10, -3 }, { -40229, 10, -4 }, { 60169, 10, -4 }, { 53967, 10, -4 }, { 712, 10, -2 }, { -62768, 10, -4 }, { -78204, 10, -4 }, { -82234, 10, -4 } }, y { { -22931, 10, -4 }, { 1047, 10, -3 }, { -24934, 10, -4 }, { 31524, 10, -4 }, { -2549, 10, -4 }, { -24452, 10, -4 }, { -9273, 10, -4 }, { 11025, 10, -4 }, { 19643, 10, -4 }, { 22873, 10, -4 }, { 51873, 10, -4 }, { 8998, 10, -4 }, { -242, 10, -3 }, { 39784, 10, -4 }, { 64554, 10, -4 }, { 63593, 10, -4 }, { -14179, 10, -4 }, { -15878, 10, -4 }, { -5438, 10, -4 }, { -19427, 10, -4 }, { -21763, 10, -4 }, { -48, 10, -3 }, { 1966, 10, -4 }, { -38556, 10, -4 }, { -26253, 10, -4 }, { -12554, 10, -4 }, { -4744, 10, -4 }, { -18645, 10, -4 }, { -873, 10, -3 }, { -4896, 10, -4 }, { -3919, 10, -3 }, { -1392, 10, -4 }, { -5796, 10, -4 }, { -1823, 10, -4 }, { 20011, 10, -4 }, { 17144, 10, -4 }, { 21766, 10, -4 }, { 25904, 10, -4 }, { 49519, 10, -4 }, { 6801, 10, -4 }, { 18004, 10, -4 }, { 34363, 10, -4 }, { 42955, 10, -4 }, { 6475, 10, -3 }, { 70701, 10, -4 }, { 69082, 10, -4 }, { 6315, 10, -3 }, { -22617, 10, -4 }, { -15388, 10, -4 }, { -31697, 10, -4 }, { 12806, 10, -4 }, { -42472, 10, -4 }, { -40076, 10, -4 }, { -43722, 10, -4 }, { -37073, 10, -4 }, { -20087, 10, -4 }, { -16988, 10, -4 }, { 1053, 10, -4 }, { -26659, 10, -4 }, { -4565, 10, -4 }, { -42987, 10, -4 }, { -43389, 10, -4 }, { -42502, 10, -4 }, { 1676, 10, -4 }, { -6299, 10, -4 }, { 867, 10, -4 } }, z { { 27429, 10, -4 }, { 4243, 10, -4 }, { -13015, 10, -4 }, { 166, 10, -3 }, { 9434, 10, -4 }, { 3423, 10, -4 }, { 2234, 10, -4 }, { 6506, 10, -4 }, { -6297, 10, -4 }, { 11756, 10, -4 }, { 2801, 10, -4 }, { 14878, 10, -4 }, { 4175, 10, -4 }, { -5239, 10, -4 }, { -4292, 10, -4 }, { 2931, 10, -4 }, { 6209, 10, -4 }, { 1029, 10, -3 }, { -59, 10, -3 }, { -785, 10, -4 }, { 2433, 10, -3 }, { 4429, 10, -4 }, { -4971, 10, -4 }, { 4039, 10, -4 }, { -4856, 10, -4 }, { -1122, 10, -4 }, { -9076, 10, -4 }, { -8968, 10, -4 }, { -6454, 10, -4 }, { -19715, 10, -4 }, { -12676, 10, -4 }, { -24356, 10, -4 }, { -2636, 10, -4 }, { -15717, 10, -4 }, { -10529, 10, -4 }, { -14451, 10, -4 }, { 10965, 10, -4 }, { 22087, 10, -4 }, { 11915, 10, -4 }, { 25333, 10, -4 }, { 14857, 10, -4 }, { -7767, 10, -4 }, { -14822, 10, -4 }, { -15118, 10, -4 }, { 131, 10, -4 }, { 12208, 10, -4 }, { -3056, 10, -4 }, { 3241, 10, -4 }, { 3188, 10, -3 }, { 25054, 10, -4 }, { -5299, 10, -4 }, { 1353, 10, -3 }, { 3247, 10, -4 }, { -435, 10, -3 }, { -464, 10, -3 }, { 668, 10, -3 }, { -9199, 10, -4 }, { -124, 10, -2 }, { 36387, 10, -4 }, { -26379, 10, -4 }, { -2471, 10, -4 }, { -19579, 10, -4 }, { -16164, 10, -4 }, { -34683, 10, -4 }, { 4499, 10, -4 }, { -19116, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967BF300000001" }, { 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 { 1064258, 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 { 61081, 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 { "10556698 54 17899944241668953101", "10675989 125 18267303312380356713", "10693767 8 18200867396672689390", "10930396 42 18196062574931679114", "11115154 58 18338516318827644997", "11297750 10 17535781759410772963", "11331351 85 17701838586750025585", "11377469 6 18059571344030898713", "11386260 185 18268409327400593605", "11578080 2 17605842649301589860", "11720765 8 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"376196 1 17757821608558309297", "4015057 19 18335995223973117682", "4017518 198 17912925278422010540", "4353968 344 17981047419527795094", "4403749 210 9582643491676203071", "4616759 239 11172208638144104366", "46194498 28 18336252540276000029", "508180 173 18187923929074539409", "6004065 56 18411415154939458468", "6691757 9 8933571975786984438", "6698420 124 11025812985516046726", "70251023 43 18200029517826324686", "9981440 41 17617654801245001169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66217, 10, -2 }, { 1387, 10, -2 }, { 728, 10, -2 }, { 175, 10, -2 }, { 2011, 10, -2 }, { 1661, 10, -2 }, { -3, 10, -1 }, { -111, 10, -1 }, { 1063, 10, -2 }, { -1361, 10, -2 }, { 12, 10, -2 }, { 181, 10, -2 }, { -111, 10, -2 }, { 198, 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 { 1446235, 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 { 3616, 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 { 1, 24, 32, 13, 12, 20, 57, 41, 52, 16, 37, 22, 30, 55, 36, 14, 49, 53, 27, 35, 48, 19, 39, 25, 29, 58, 46, 8, 11, 31, 33, 18, 21, 5, 34, 23, 45, 59, 47, 40, 7, 56, 51, 15, 28, 10, 50, 4, 38, 17, 3, 42, 2, 43, 54, 44, 26, 9, 6 } } } } }, 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 { "46", "1 -0.68", "10 0.21", "11 -0.19", "12 0.3", "13 -0.16", "14 0.37", "15 -0.2", "16 -0.2", "17 -0.33", "18 0.48", "2 -0.57", "20 -0.15", "21 0.28", "22 0.57", "23 -0.15", "24 0.26", "25 -0.15", "26 0.2", "27 -0.15", "28 0.08", "29 0.17", "3 -0.36", "30 -0.15", "31 0.28", "32 -0.15", "33 0.16", "34 -0.15", "39 0.1", "4 -0.69", "44 0.1", "45 0.1", "46 0.1", "47 0.1", "5 -0.66", "51 0.15", "55 0.15", "58 0.15", "59 0.4", "6 0.05", "60 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.62", "8 0.16", "9 0.21" } }, { 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 { 88, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 acceptor", "4 4 8 9 10 rings", "5 6 13 17 19 20 rings", "6 19 20 23 25 27 28 rings", "6 5 8 12 13 17 18 rings", "6 7 29 30 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }