PC-Compounds ::= { { id { id cid 70458727 }, 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 }, element { s, 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 28, 30, 19, 29, 7, 8, 11, 9, 10, 14, 26, 29, 58, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 12, 40, 41, 13, 42, 43, 15, 44, 45, 17, 18, 16, 46, 47, 19, 48, 49, 20, 50, 21, 51, 23, 22, 52, 22, 53, 54, 24, 25, 26, 55, 27, 56, 28, 28, 57, 31, 59, 60, 61, 62, 63, 64 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 25116, 10, -4 }, { 26857, 10, -4 }, { -7167, 10, -4 }, { -391, 10, -3 }, { -26702, 10, -4 }, { 4836, 10, -4 }, { -3961, 10, -4 }, { -17459, 10, -4 }, { -13272, 10, -4 }, { -2723, 10, -3 }, { 5428, 10, -4 }, { 19816, 10, -4 }, { 21921, 10, -4 }, { -37423, 10, -4 }, { 3625, 10, -3 }, { 40878, 10, -4 }, { -45194, 10, -4 }, { -40342, 10, -4 }, { 32245, 10, -4 }, { -55885, 10, -4 }, { -51031, 10, -4 }, { -58803, 10, -4 }, { 30364, 10, -4 }, { 18566, 10, -4 }, { 40399, 10, -4 }, { 16803, 10, -4 }, { 38638, 10, -4 }, { 2684, 10, -3 }, { -603, 10, -3 }, { 26516, 10, -4 }, { -17064, 10, -4 }, { 6011, 10, -4 }, { -7119, 10, -4 }, { -20988, 10, -4 }, { -17487, 10, -4 }, { -9308, 10, -4 }, { -134, 10, -2 }, { -37302, 10, -4 }, { -24708, 10, -4 }, { 4274, 10, -4 }, { 3527, 10, -4 }, { 2247, 10, -3 }, { 26546, 10, -4 }, { 19535, 10, -4 }, { 14987, 10, -4 }, { 36944, 10, -4 }, { 43089, 10, -4 }, { 41049, 10, -4 }, { 51127, 10, -4 }, { -43124, 10, -4 }, { -34491, 10, -4 }, { -61917, 10, -4 }, { -53319, 10, -4 }, { -67123, 10, -4 }, { 11218, 10, -4 }, { 49762, 10, -4 }, { 46669, 10, -4 }, { 4074, 10, -4 }, { 24523, 10, -4 }, { 19207, 10, -4 }, { 36573, 10, -4 }, { -20294, 10, -4 }, { -13476, 10, -4 }, { -25603, 10, -4 } }, y { { 44415, 10, -4 }, { -12351, 10, -4 }, { 15292, 10, -4 }, { -29541, 10, -4 }, { -12578, 10, -4 }, { 29873, 10, -4 }, { -16087, 10, -4 }, { -35177, 10, -4 }, { -6741, 10, -4 }, { -26465, 10, -4 }, { -38229, 10, -4 }, { -35061, 10, -4 }, { -37377, 10, -4 }, { -3969, 10, -4 }, { -3461, 10, -3 }, { -20286, 10, -4 }, { -5759, 10, -4 }, { 64, 10, -2 }, { -9994, 10, -4 }, { 2821, 10, -4 }, { 14982, 10, -4 }, { 13191, 10, -4 }, { 3401, 10, -4 }, { 10526, 10, -4 }, { 8789, 10, -4 }, { 2304, 10, -3 }, { 21303, 10, -4 }, { 28428, 10, -4 }, { 25751, 10, -4 }, { 3998, 10, -3 }, { 36033, 10, -4 }, { -11581, 10, -4 }, { -16449, 10, -4 }, { -36183, 10, -4 }, { -45202, 10, -4 }, { -5179, 10, -4 }, { 2988, 10, -4 }, { -3062, 10, -3 }, { -26914, 10, -4 }, { -37371, 10, -4 }, { -48748, 10, -4 }, { -2487, 10, -3 }, { -4168, 10, -3 }, { -4782, 10, -3 }, { -31256, 10, -4 }, { -36729, 10, -4 }, { -41559, 10, -4 }, { -18412, 10, -4 }, { -1907, 10, -3 }, { -13633, 10, -4 }, { 788, 10, -3 }, { 1452, 10, -4 }, { 23042, 10, -4 }, { 19875, 10, -4 }, { 5732, 10, -4 }, { 3549, 10, -4 }, { 25322, 10, -4 }, { 38946, 10, -4 }, { 48835, 10, -4 }, { 32264, 10, -4 }, { 36389, 10, -4 }, { 38063, 10, -4 }, { 45276, 10, -4 }, { 32274, 10, -4 } }, z { { -13025, 10, -4 }, { 23751, 10, -4 }, { 19387, 10, -4 }, { -7974, 10, -4 }, { -5022, 10, -4 }, { 5288, 10, -4 }, { -13851, 10, -4 }, { -8287, 10, -4 }, { -6094, 10, -4 }, { -351, 10, -4 }, { -1513, 10, -3 }, { -11048, 10, -4 }, { 3937, 10, -4 }, { -2424, 10, -4 }, { 8571, 10, -4 }, { 5807, 10, -4 }, { 902, 10, -3 }, { -11284, 10, -4 }, { 1296, 10, -3 }, { 11605, 10, -4 }, { -8699, 10, -4 }, { 2744, 10, -4 }, { 6652, 10, -4 }, { 8797, 10, -4 }, { -14, 10, -2 }, { 2893, 10, -4 }, { -7305, 10, -4 }, { -5158, 10, -4 }, { 13077, 10, -4 }, { -30553, 10, -4 }, { 13119, 10, -4 }, { -13618, 10, -4 }, { -24366, 10, -4 }, { -1864, 10, -3 }, { -3836, 10, -4 }, { 3997, 10, -4 }, { -11134, 10, -4 }, { -1647, 10, -4 }, { 10322, 10, -4 }, { -26009, 10, -4 }, { -12617, 10, -4 }, { -13959, 10, -4 }, { -16642, 10, -4 }, { 6321, 10, -4 }, { 9801, 10, -4 }, { 1931, 10, -3 }, { 355, 10, -3 }, { -4962, 10, -4 }, { 9508, 10, -4 }, { 1621, 10, -3 }, { -20324, 10, -4 }, { 20532, 10, -4 }, { -15609, 10, -4 }, { 4758, 10, -4 }, { 15079, 10, -4 }, { -3095, 10, -4 }, { -13432, 10, -4 }, { 738, 10, -4 }, { -36647, 10, -4 }, { -33126, 10, -4 }, { -32877, 10, -4 }, { 2869, 10, -4 }, { 1773, 10, -3 }, { 18824, 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 "04331D6700000001" }, { 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 { 882447, 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 { 50748, 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 { "10483366 6 18269857367118790966", "10688039 33 18047749291708880974", "11059048 146 17975981178281541892", "11513181 2 17415272837069810631", "11828042 279 18336249208109099637", "12633257 1 18189596311502858490", "12788726 201 17989213616023122825", "13726171 33 17624725700473392009", "14114206 34 17116903172581891742", "14251757 5 17549000187020735148", "14790565 3 18048880994121847748", "150020 26 18411410696684563425", "151778 21 18336827592924878829", "15264996 151 17972041344635522017", "15264996 154 18269293291261822375", "15297060 5 17988930006726799170", "16992727 255 18190757512800552740", "18785283 64 18409735041064209119", "19311894 1 17912375517531725686", "19319366 153 18044935924762553240", "20764821 26 18343867736171486295", "22121540 332 17102315849111420770", "23559900 14 18059868241692403014", "3052486 1 17982460299999518086", "3298306 158 18343581880491585943", "338550 245 18055075363327735169", "373842 8 18053663577892726217", "4573279 73 18057021701637960855", "46939830 39 17896322424543740804", "550186 83 18044073697256452234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61513, 10, -2 }, { 1021, 10, -2 }, { 668, 10, -2 }, { 188, 10, -2 }, { 1269, 10, -2 }, { 27, 10, -2 }, { -36, 10, -2 }, { -26, 10, -1 }, { 98, 10, -2 }, { -615, 10, -2 }, { -254, 10, -2 }, { -94, 10, -2 }, { -101, 10, -2 }, { -287, 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 { 1263768, 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 { 3555, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 40, 111, 53, 66, 3, 133, 63, 11, 91, 124, 84, 89, 75, 73, 71, 139, 74, 117, 102, 79, 104, 108, 120, 35, 140, 45, 86, 29, 81, 132, 109, 136, 59, 115, 57, 99, 85, 141, 138, 4, 123, 31, 122, 10, 6, 83, 61, 80, 58, 15, 9, 148, 147, 110, 68, 12, 50, 14, 34, 105, 92, 32, 107, 20, 95, 144, 129, 77, 137, 103, 88, 93, 60, 2, 42, 116, 52, 100, 27, 94, 87, 126, 145, 13, 33, 135, 22, 118, 128, 41, 142, 130, 121, 37, 51, 125, 131, 21, 82, 146, 112, 19, 8, 38, 113, 43, 134, 97, 5, 46, 114, 7, 47, 24, 67, 62, 48, 69, 127, 18, 72, 55, 30, 90, 39, 119, 101, 25, 23, 64, 28, 16, 56, 96, 76, 36, 49, 70, 26, 17, 106, 98, 54, 44, 78, 143, 65 } } } } }, 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 { "37", "1 -0.33", "10 0.37", "11 0.27", "14 0.1", "16 0.06", "17 -0.15", "18 -0.15", "19 0.42", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 0.12", "27 -0.15", "28 0.1", "29 0.57", "3 -0.57", "30 0.23", "31 0.06", "4 -0.81", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.37", "6 -0.55", "7 0.27", "8 0.27", "9 0.37" } }, { 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 30 hydrophobe", "1 4 cation", "1 5 cation", "1 6 donor", "4 12 13 15 16 hydrophobe", "6 14 17 18 20 21 22 rings", "6 23 24 25 26 27 28 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 31, 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 6 } } }