PC-Compounds ::= { { id { id cid 60493103 }, 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 }, element { cl, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 14, 19, 21, 9, 10, 14, 11, 12, 16, 13, 19, 43, 21, 25, 59, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 15, 39, 17, 18, 40, 21, 41, 42, 44, 45, 46, 47, 48, 49, 20, 22, 50, 51, 23, 24, 52, 53, 54, 55, 56, 57, 58, 26, 27, 28, 29, 60, 30, 61, 30, 62, 63 }, order { single, double, 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, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 7, top 14, bottom 15, below 39, parity any, 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 }, conformers { { x { { 68668, 10, -4 }, { -36303, 10, -4 }, { -44635, 10, -4 }, { 34609, 10, -4 }, { -15252, 10, -4 }, { 12831, 10, -4 }, { -46269, 10, -4 }, { 47417, 10, -4 }, { -5927, 10, -4 }, { -10433, 10, -4 }, { 8039, 10, -4 }, { 3584, 10, -4 }, { -32426, 10, -4 }, { -28256, 10, -4 }, { -30351, 10, -4 }, { 26301, 10, -4 }, { -38397, 10, -4 }, { -34422, 10, -4 }, { -51316, 10, -4 }, { -66246, 10, -4 }, { 36385, 10, -4 }, { -69972, 10, -4 }, { -63253, 10, -4 }, { -85157, 10, -4 }, { 58917, 10, -4 }, { 69287, 10, -4 }, { 5976, 10, -3 }, { 80499, 10, -4 }, { 70973, 10, -4 }, { 81343, 10, -4 }, { -5669, 10, -4 }, { -8967, 10, -4 }, { -17292, 10, -4 }, { -10406, 10, -4 }, { 7753, 10, -4 }, { 14766, 10, -4 }, { 7054, 10, -4 }, { 3154, 10, -4 }, { -27476, 10, -4 }, { -19719, 10, -4 }, { 29008, 10, -4 }, { 27105, 10, -4 }, { -52622, 10, -4 }, { -36681, 10, -4 }, { -35299, 10, -4 }, { -49186, 10, -4 }, { -32289, 10, -4 }, { -28816, 10, -4 }, { -45106, 10, -4 }, { -71282, 10, -4 }, { -69638, 10, -4 }, { -66722, 10, -4 }, { -52346, 10, -4 }, { -66277, 10, -4 }, { -6597, 10, -3 }, { -90122, 10, -4 }, { -87972, 10, -4 }, { -89047, 10, -4 }, { 47475, 10, -4 }, { 52236, 10, -4 }, { 88669, 10, -4 }, { 71644, 10, -4 }, { 90073, 10, -4 } }, y { { 22632, 10, -4 }, { 146, 10, -3 }, { -6145, 10, -4 }, { -18228, 10, -4 }, { -2449, 10, -4 }, { -603, 10, -3 }, { 6157, 10, -4 }, { 845, 10, -4 }, { -2462, 10, -4 }, { -9544, 10, -4 }, { 2002, 10, -4 }, { -4893, 10, -4 }, { 98, 10, -2 }, { 2571, 10, -4 }, { 24934, 10, -4 }, { -1887, 10, -4 }, { 30755, 10, -4 }, { 32042, 10, -4 }, { -1589, 10, -4 }, { -4093, 10, -4 }, { -7604, 10, -4 }, { -11667, 10, -4 }, { -25413, 10, -4 }, { -13315, 10, -4 }, { -923, 10, -4 }, { 8406, 10, -4 }, { -12308, 10, -4 }, { 635, 10, -3 }, { -14365, 10, -4 }, { -5037, 10, -4 }, { -12684, 10, -4 }, { 4136, 10, -4 }, { -8122, 10, -4 }, { -20242, 10, -4 }, { 12654, 10, -4 }, { 967, 10, -4 }, { -11131, 10, -4 }, { 5479, 10, -4 }, { 5957, 10, -4 }, { 26947, 10, -4 }, { -6164, 10, -4 }, { 9015, 10, -4 }, { 9088, 10, -4 }, { 41567, 10, -4 }, { 26595, 10, -4 }, { 29347, 10, -4 }, { 42765, 10, -4 }, { 28058, 10, -4 }, { 30881, 10, -4 }, { 5652, 10, -4 }, { -9638, 10, -4 }, { -6001, 10, -4 }, { -24506, 10, -4 }, { -30871, 10, -4 }, { -3149, 10, -3 }, { -3554, 10, -4 }, { -18478, 10, -4 }, { -19113, 10, -4 }, { 9319, 10, -4 }, { -20025, 10, -4 }, { 1352, 10, -3 }, { -23226, 10, -4 }, { -664, 10, -3 } }, z { { -8026, 10, -4 }, { -17887, 10, -4 }, { 24802, 10, -4 }, { -1492, 10, -4 }, { -8879, 10, -4 }, { -13279, 10, -4 }, { 515, 10, -3 }, { -6325, 10, -4 }, { 2431, 10, -4 }, { -2072, 10, -3 }, { -1934, 10, -4 }, { -24652, 10, -4 }, { 3955, 10, -4 }, { -8604, 10, -4 }, { 2767, 10, -4 }, { -17178, 10, -4 }, { -8908, 10, -4 }, { 15723, 10, -4 }, { 15562, 10, -4 }, { 14036, 10, -4 }, { -7364, 10, -4 }, { 1202, 10, -4 }, { 694, 10, -4 }, { 3, 10, -2 }, { 1733, 10, -4 }, { 1757, 10, -4 }, { 9747, 10, -4 }, { 9796, 10, -4 }, { 17785, 10, -4 }, { 1781, 10, -3 }, { 6394, 10, -4 }, { 10533, 10, -4 }, { -29135, 10, -4 }, { -18294, 10, -4 }, { -4607, 10, -4 }, { 666, 10, -3 }, { -32977, 10, -4 }, { -28237, 10, -4 }, { 12848, 10, -4 }, { 936, 10, -4 }, { -26921, 10, -4 }, { -18038, 10, -4 }, { -2207, 10, -4 }, { -9545, 10, -4 }, { -18534, 10, -4 }, { -7756, 10, -4 }, { 15066, 10, -4 }, { 24246, 10, -4 }, { 1783, 10, -3 }, { 14258, 10, -4 }, { 22874, 10, -4 }, { -76, 10, -2 }, { 451, 10, -4 }, { -8309, 10, -4 }, { 9393, 10, -4 }, { 313, 10, -4 }, { -8939, 10, -4 }, { 874, 10, -3 }, { -11958, 10, -4 }, { 10366, 10, -4 }, { 993, 10, -3 }, { 24033, 10, -4 }, { 24069, 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 "039B0D2F00000002" }, { 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 { 717883, 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 { 50745, 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 17132116840387963119", "10290309 65 17417535700513632463", "10369192 42 15410898457334957405", "106641 1 17632579375107911819", "10674148 151 13190332492214113463", "11135609 201 16487251062736028591", "11135926 11 15647050452852986003", "11393246 34 15864068745611192166", "11408170 108 16877939386930144067", "12107698 1 18411140255347253441", "12596602 18 18040436564605838904", "12643181 29 11530485544998528128", "12760667 363 14201401564619460820", "13073987 5 18270401581554226878", "13782708 43 15864076468531888188", "13914758 101 13262391172541175935", "14251764 18 17989205966606616654", "15183329 4 17203319010363939768", "15188451 53 17603307050522449239", "15230672 131 8142087533419970953", "15347590 135 18343303652004151963", "15510800 12 14562824213528999752", "16126227 98 16056880251620033735", "1768 4 16271921645090781994", "19377110 9 18410296916990729494", "21307412 95 13407085803392608649", "21315764 119 9295290547378344208", "22122407 14 18340770429671397560", "249057 25 17894925021984015300", "249057 3 9007055768743021447", "312425 54 17313668136142072768", "3383291 50 15140966174835234433", "3663271 9 18186520973848971000", "397830 11 18341051826657922438", "4112364 45 17560797801501863760", "4403749 210 17203331088254905783", "44317340 157 12103840173148835418", "504579 68 7853576825068554754", "5104073 3 18269276746915396234", "5265222 85 9294989272291532721", "5758199 1 16200435771171393911", "58902169 19 10735872881525074658", "59682541 35 17988924500114514795", "59682541 52 10592046865286852614", "6126387 218 16298379175983012303", "6703917 75 10447933884850671397", "9689198 14 14548746100932600283", "9953998 17 17775008994868409187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58172, 10, -2 }, { 2635, 10, -2 }, { 245, 10, -2 }, { 204, 10, -2 }, { 1957, 10, -2 }, { 204, 10, -2 }, { -16, 10, -2 }, { -594, 10, -2 }, { 1319, 10, -2 }, { -289, 10, -2 }, { 35, 10, -2 }, { 9, 10, -2 }, { -26, 10, -2 }, { -132, 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 { 1175128, 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 { 3402, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 192, 96, 33, 29, 111, 254, 253, 54, 245, 264, 199, 136, 236, 249, 190, 122, 88, 216, 171, 160, 129, 109, 229, 175, 61, 45, 142, 250, 244, 92, 223, 267, 248, 212, 202, 65, 90, 103, 98, 72, 196, 222, 115, 152, 225, 215, 176, 27, 139, 70, 120, 263, 165, 74, 201, 164, 135, 151, 79, 268, 246, 213, 241, 208, 73, 188, 42, 99, 262, 9, 64, 77, 219, 258, 269, 209, 161, 148, 133, 173, 186, 228, 203, 126, 200, 240, 132, 124, 232, 235, 181, 137, 134, 39, 48, 251, 170, 46, 128, 210, 260, 204, 130, 21, 123, 180, 159, 140, 19, 26, 131, 189, 261, 25, 230, 30, 194, 167, 149, 143, 117, 13, 153, 259, 63, 113, 107, 218, 185, 31, 55, 8, 22, 114, 224, 154, 23, 238, 252, 163, 183, 147, 7, 166, 187, 145, 58, 86, 239, 207, 15, 182, 221, 184, 197, 84, 57, 38, 157, 10, 17, 78, 155, 265, 95, 106, 44, 233, 226, 71, 81, 174, 169, 68, 110, 75, 49, 256, 138, 18, 100, 76, 20, 242, 47, 243, 40, 214, 162, 198, 211, 80, 195, 172, 127, 67, 56, 108, 266, 28, 125, 82, 237, 144, 112, 205, 150, 93, 62, 234, 247, 51, 34, 43, 231, 105, 53, 156, 66, 101, 220, 179, 60, 217, 178, 121, 104, 89, 41, 24, 146, 36, 206, 116, 193, 14, 158, 177, 94, 85, 97, 37, 257, 141, 32, 16, 11, 3, 91, 102, 191, 83, 6, 5, 69, 255, 87, 35, 50, 52, 227, 118, 12, 1, 119, 4, 168, 59 } } } } }, 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 -0.18", "10 0.3", "11 0.27", "12 0.27", "13 0.36", "14 0.57", "16 0.33", "19 0.57", "2 -0.57", "20 0.06", "21 0.57", "25 0.12", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "43 0.37", "5 -0.66", "59 0.37", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.73", "8 -0.55", "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 { 122, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "3 15 17 18 hydrophobe", "3 22 23 24 hydrophobe", "6 25 26 27 28 29 30 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }