PC-Compounds ::= { { id { id cid 69231900 }, 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, 67, 68, 69, 70, 71, 72 }, element { o, o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 18, 26, 27, 20, 33, 37, 32, 14, 15, 18, 18, 19, 20, 24, 25, 28, 21, 32, 64, 28, 36, 13, 14, 16, 38, 13, 15, 17, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 22, 23, 21, 52, 53, 30, 58, 31, 59, 26, 54, 55, 27, 56, 57, 60, 61, 62, 63, 29, 32, 34, 33, 65, 33, 66, 35, 67, 36, 68, 69, 70, 71, 72 }, order { double, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 13, top 16, bottom 14, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 13, top 15, bottom 17, below 39, 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, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 28138, 10, -4 }, { -49176, 10, -4 }, { 8706, 10, -4 }, { 49763, 10, -4 }, { -12557, 10, -4 }, { 21431, 10, -4 }, { 19644, 10, -4 }, { -44353, 10, -4 }, { -14789, 10, -4 }, { -53998, 10, -4 }, { 24166, 10, -4 }, { 29747, 10, -4 }, { 24373, 10, -4 }, { 1632, 10, -3 }, { 21797, 10, -4 }, { 18301, 10, -4 }, { 29307, 10, -4 }, { 23238, 10, -4 }, { 27431, 10, -4 }, { 9062, 10, -4 }, { -3372, 10, -4 }, { 40827, 10, -4 }, { 21541, 10, -4 }, { -5447, 10, -3 }, { -4109, 10, -3 }, { -50928, 10, -4 }, { -38255, 10, -4 }, { -42972, 10, -4 }, { -30449, 10, -4 }, { 48332, 10, -4 }, { 29044, 10, -4 }, { -18521, 10, -4 }, { 42441, 10, -4 }, { -29159, 10, -4 }, { -40274, 10, -4 }, { -52357, 10, -4 }, { 4311, 10, -3 }, { 34533, 10, -4 }, { 4022, 10, -3 }, { 30628, 10, -4 }, { 1424, 10, -3 }, { 1679, 10, -3 }, { 5728, 10, -4 }, { 11564, 10, -4 }, { 2643, 10, -3 }, { 18471, 10, -4 }, { 24082, 10, -4 }, { 7923, 10, -4 }, { 35223, 10, -4 }, { 33416, 10, -4 }, { 1905, 10, -3 }, { -2324, 10, -4 }, { -5589, 10, -4 }, { -55076, 10, -4 }, { -64252, 10, -4 }, { -49912, 10, -4 }, { -32826, 10, -4 }, { 4591, 10, -3 }, { 11053, 10, -4 }, { -59019, 10, -4 }, { -41796, 10, -4 }, { -29045, 10, -4 }, { -3703, 10, -3 }, { -20204, 10, -4 }, { 58788, 10, -4 }, { 23827, 10, -4 }, { -19554, 10, -4 }, { -39503, 10, -4 }, { -61326, 10, -4 }, { 50419, 10, -4 }, { 39816, 10, -4 }, { 34919, 10, -4 } }, y { { 7093, 10, -4 }, { 29129, 10, -4 }, { -5108, 10, -4 }, { -4796, 10, -3 }, { -9742, 10, -4 }, { 22649, 10, -4 }, { -79, 10, -3 }, { 1441, 10, -4 }, { -867, 10, -4 }, { -20005, 10, -4 }, { 46095, 10, -4 }, { 39278, 10, -4 }, { 50491, 10, -4 }, { 33022, 10, -4 }, { 26364, 10, -4 }, { 57065, 10, -4 }, { 43456, 10, -4 }, { 9564, 10, -4 }, { -12979, 10, -4 }, { 599, 10, -4 }, { 7781, 10, -4 }, { -12619, 10, -4 }, { -25094, 10, -4 }, { 7258, 10, -4 }, { 9472, 10, -4 }, { 21775, 10, -4 }, { 23866, 10, -4 }, { -12452, 10, -4 }, { -1763, 10, -3 }, { -24374, 10, -4 }, { -36849, 10, -4 }, { -906, 10, -3 }, { -36488, 10, -4 }, { -31449, 10, -4 }, { -39551, 10, -4 }, { -33392, 10, -4 }, { -59988, 10, -4 }, { 44323, 10, -4 }, { 37419, 10, -4 }, { 59436, 10, -4 }, { 53284, 10, -4 }, { 29519, 10, -4 }, { 34512, 10, -4 }, { 27877, 10, -4 }, { 18353, 10, -4 }, { 54061, 10, -4 }, { 66318, 10, -4 }, { 59262, 10, -4 }, { 52526, 10, -4 }, { 35579, 10, -4 }, { 45472, 10, -4 }, { 11318, 10, -4 }, { 16233, 10, -4 }, { 1693, 10, -4 }, { 6767, 10, -4 }, { 9374, 10, -4 }, { 5774, 10, -4 }, { -3348, 10, -4 }, { -25792, 10, -4 }, { 26487, 10, -4 }, { 22473, 10, -4 }, { 24651, 10, -4 }, { 30123, 10, -4 }, { -1115, 10, -4 }, { -24023, 10, -4 }, { -45918, 10, -4 }, { -36021, 10, -4 }, { -50346, 10, -4 }, { -39265, 10, -4 }, { -68105, 10, -4 }, { -5962, 10, -3 }, { -62412, 10, -4 } }, z { { 19514, 10, -4 }, { -415, 10, -4 }, { -20645, 10, -4 }, { 544, 10, -4 }, { 16085, 10, -4 }, { 3552, 10, -4 }, { -474, 10, -4 }, { -596, 10, -4 }, { -5234, 10, -4 }, { -1789, 10, -4 }, { 10879, 10, -4 }, { -12866, 10, -4 }, { -3841, 10, -4 }, { 1252, 10, -3 }, { -10661, 10, -4 }, { 19726, 10, -4 }, { -27543, 10, -4 }, { 8436, 10, -4 }, { -209, 10, -4 }, { -9699, 10, -4 }, { -4703, 10, -4 }, { 3663, 10, -4 }, { -3829, 10, -4 }, { -9485, 10, -4 }, { 11268, 10, -4 }, { -12519, 10, -4 }, { 7122, 10, -4 }, { 251, 10, -4 }, { 3143, 10, -4 }, { 3918, 10, -4 }, { -3574, 10, -4 }, { 5369, 10, -4 }, { 299, 10, -4 }, { 3996, 10, -4 }, { 1959, 10, -4 }, { -88, 10, -3 }, { -3283, 10, -4 }, { 14049, 10, -4 }, { -10129, 10, -4 }, { -4943, 10, -4 }, { -702, 10, -3 }, { 22892, 10, -4 }, { 10086, 10, -4 }, { -14172, 10, -4 }, { -16508, 10, -4 }, { 30256, 10, -4 }, { 18786, 10, -4 }, { 16999, 10, -4 }, { -29172, 10, -4 }, { -33944, 10, -4 }, { -30815, 10, -4 }, { 5567, 10, -4 }, { -1125, 10, -3 }, { -1891, 10, -3 }, { -4547, 10, -4 }, { 17813, 10, -4 }, { 17336, 10, -4 }, { 6149, 10, -4 }, { -6574, 10, -4 }, { -18188, 10, -4 }, { -18555, 10, -4 }, { 1234, 10, -4 }, { 1602, 10, -3 }, { -13829, 10, -4 }, { 6855, 10, -4 }, { -6434, 10, -4 }, { 6221, 10, -4 }, { 2569, 10, -4 }, { -2553, 10, -4 }, { -2524, 10, -4 }, { -13723, 10, -4 }, { 3573, 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 "0420651C00000003" }, { 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 { 1496792, 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 { 60901, 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 { "10670039 82 17903086864369883933", "11093857 51 17900829562639594276", "12107183 9 18196662800204700227", "12633046 712 18409164377101611471", "12788726 201 17833009160550903150", "13583140 156 17988070210129689851", "14068700 686 17975696409529281331", "14394314 77 18117555137478337786", "144659 178 18267309737629617764", "15131766 46 16052604230237725762", "15200665 1 17110732713880797312", "17492 89 18410574024471626619", "19319366 153 17839737402465197670", "21133410 127 18041553775778849725", "21703447 108 18268146642235772179", "23559900 14 18341041969776316099", "3103668 31 17468759589399501836", "4015057 19 18340193108308569023", "46939830 39 18117286860941058436", "508180 173 17972589997144734641", "6086070 43 18342179955430862621", "6695519 79 17620493723188231499", "6703917 75 17760099801405347708", "9981440 41 17832424567792800897" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70719, 10, -2 }, { 1228, 10, -2 }, { 92, 10, -1 }, { 154, 10, -2 }, { 1453, 10, -2 }, { 28, 10, -2 }, { -33, 10, -2 }, { 64, 10, -1 }, { -86, 10, -2 }, { -1346, 10, -2 }, { 25, 10, -2 }, { -109, 10, -2 }, { -223, 10, -2 }, { 25, 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 { 149645, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3921, 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 { 3, 192, 123, 139, 186, 217, 48, 205, 111, 142, 6, 23, 220, 199, 91, 79, 49, 194, 190, 84, 197, 93, 221, 118, 8, 35, 172, 100, 43, 204, 40, 81, 113, 143, 74, 202, 152, 195, 162, 218, 103, 224, 160, 137, 196, 45, 132, 188, 72, 61, 89, 136, 158, 94, 70, 115, 55, 135, 12, 222, 14, 28, 198, 225, 210, 161, 148, 180, 104, 219, 85, 99, 155, 5, 47, 193, 230, 76, 203, 25, 108, 185, 216, 169, 33, 214, 68, 120, 107, 191, 167, 150, 66, 86, 212, 51, 31, 96, 146, 9, 71, 200, 117, 189, 226, 138, 83, 140, 128, 176, 20, 62, 145, 26, 227, 201, 184, 39, 141, 41, 63, 209, 223, 153, 78, 125, 207, 179, 75, 60, 182, 116, 147, 32, 129, 90, 56, 87, 18, 82, 112, 127, 183, 149, 133, 50, 174, 4, 159, 134, 126, 208, 53, 154, 57, 157, 10, 178, 156, 168, 92, 228, 69, 119, 164, 17, 130, 36, 11, 22, 151, 27, 170, 163, 80, 166, 121, 21, 58, 105, 215, 124, 213, 175, 102, 59, 122, 73, 177, 2, 77, 13, 44, 98, 211, 131, 88, 229, 110, 19, 181, 95, 109, 7, 37, 46, 171, 15, 114, 29, 16, 54, 101, 30, 34, 206, 187, 144, 165, 65, 24, 38, 67, 97, 52, 173, 64, 1, 42, 106 } } } } }, 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 { "40", "1 -0.57", "10 -0.62", "14 0.3", "15 0.3", "18 0.69", "19 0.12", "2 -0.56", "20 0.57", "21 0.36", "22 -0.15", "23 -0.15", "24 0.37", "25 0.37", "26 0.28", "27 0.28", "28 0.41", "29 0.09", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.54", "33 0.08", "34 -0.15", "35 -0.15", "36 0.16", "37 0.28", "4 -0.36", "5 -0.57", "58 0.15", "59 0.15", "6 -0.66", "64 0.37", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.24", "8 -0.84", "9 -0.73" } }, { 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 { 124, 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 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "1 9 donor", "6 10 28 29 34 35 36 rings", "6 19 22 23 30 31 33 rings", "6 2 8 24 25 26 27 rings", "6 6 11 12 13 14 15 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }