PC-Compounds ::= { { id { id cid 71060268 }, 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, 73, 74, 75, 76, 77, 78 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39 }, aid2 { 14, 18, 28, 13, 14, 19, 12, 16, 18, 22, 28, 61, 30, 32, 37, 31, 75, 76, 10, 11, 12, 14, 13, 17, 40, 15, 41, 42, 43, 44, 45, 46, 16, 47, 48, 49, 50, 20, 21, 22, 51, 52, 53, 24, 54, 25, 55, 23, 56, 27, 57, 58, 26, 59, 26, 60, 62, 29, 30, 31, 32, 33, 63, 34, 35, 36, 38, 64, 65, 66, 67, 68, 69, 70, 39, 71, 72, 73, 74, 39, 77, 78 }, order { 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 17, below 40, parity any, type tetrahedral }, tetrahedral { center 22, above 6, top 18, bottom 23, below 56, 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, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -16122, 10, -4 }, { 121, 10, -4 }, { 28872, 10, -4 }, { -39281, 10, -4 }, { -8061, 10, -4 }, { 23392, 10, -4 }, { 54135, 10, -4 }, { 41671, 10, -4 }, { -30607, 10, -4 }, { -45689, 10, -4 }, { -2828, 10, -3 }, { -22087, 10, -4 }, { -50788, 10, -4 }, { -27312, 10, -4 }, { -13419, 10, -4 }, { -599, 10, -3 }, { -53964, 10, -4 }, { 2089, 10, -4 }, { -40517, 10, -4 }, { -61257, 10, -4 }, { -54303, 10, -4 }, { 16256, 10, -4 }, { 21452, 10, -4 }, { -68889, 10, -4 }, { -61935, 10, -4 }, { -69227, 10, -4 }, { 33393, 10, -4 }, { 29279, 10, -4 }, { 33418, 10, -4 }, { 46271, 10, -4 }, { 36432, 10, -4 }, { 46551, 10, -4 }, { 23499, 10, -4 }, { 26662, 10, -4 }, { 48263, 10, -4 }, { 50275, 10, -4 }, { 68357, 10, -4 }, { 27077, 10, -4 }, { 40265, 10, -4 }, { -46034, 10, -4 }, { -33051, 10, -4 }, { -32768, 10, -4 }, { -25747, 10, -4 }, { -22718, 10, -4 }, { -53438, 10, -4 }, { -59185, 10, -4 }, { -12324, 10, -4 }, { -9002, 10, -4 }, { -9732, 10, -4 }, { 4434, 10, -4 }, { -44805, 10, -4 }, { -30724, 10, -4 }, { -47119, 10, -4 }, { -6112, 10, -3 }, { -48717, 10, -4 }, { 1712, 10, -3 }, { 24212, 10, -4 }, { 13566, 10, -4 }, { -74528, 10, -4 }, { -62205, 10, -4 }, { 23926, 10, -4 }, { -75161, 10, -4 }, { 50441, 10, -4 }, { 13193, 10, -4 }, { 31375, 10, -4 }, { 23087, 10, -4 }, { 17834, 10, -4 }, { 53991, 10, -4 }, { 44936, 10, -4 }, { 55105, 10, -4 }, { 60523, 10, -4 }, { 71702, 10, -4 }, { 73522, 10, -4 }, { 70237, 10, -4 }, { 48051, 10, -4 }, { 34053, 10, -4 }, { 19469, 10, -4 }, { 42823, 10, -4 } }, y { { 11152, 10, -4 }, { -19878, 10, -4 }, { -2529, 10, -3 }, { 14692, 10, -4 }, { -6045, 10, -4 }, { -21017, 10, -4 }, { 13589, 10, -4 }, { -48235, 10, -4 }, { 3415, 10, -4 }, { -115, 10, -4 }, { 1378, 10, -3 }, { -9208, 10, -4 }, { 11477, 10, -4 }, { 9976, 10, -4 }, { 16267, 10, -4 }, { 3183, 10, -4 }, { -3586, 10, -4 }, { -12131, 10, -4 }, { 22534, 10, -4 }, { 6347, 10, -4 }, { -16717, 10, -4 }, { -8796, 10, -4 }, { 2821, 10, -4 }, { 315, 10, -3 }, { -19915, 10, -4 }, { -9982, 10, -4 }, { 9506, 10, -4 }, { -28503, 10, -4 }, { 21863, 10, -4 }, { 4662, 10, -4 }, { -41225, 10, -4 }, { 24192, 10, -4 }, { 31319, 10, -4 }, { -50616, 10, -4 }, { -37695, 10, -4 }, { 3555, 10, -3 }, { 11961, 10, -4 }, { 42728, 10, -4 }, { 44791, 10, -4 }, { -8959, 10, -4 }, { 23363, 10, -4 }, { 10206, 10, -4 }, { -14858, 10, -4 }, { -15843, 10, -4 }, { 20571, 10, -4 }, { 845, 10, -3 }, { 22808, 10, -4 }, { 21543, 10, -4 }, { -1772, 10, -4 }, { 5694, 10, -4 }, { 32265, 10, -4 }, { 23969, 10, -4 }, { 17285, 10, -4 }, { 16717, 10, -4 }, { -24573, 10, -4 }, { -6743, 10, -4 }, { -551, 10, -4 }, { 10319, 10, -4 }, { 1089, 10, -3 }, { -30141, 10, -4 }, { -24401, 10, -4 }, { -12469, 10, -4 }, { -4358, 10, -4 }, { 29926, 10, -4 }, { -60223, 10, -4 }, { -46348, 10, -4 }, { -52632, 10, -4 }, { -46623, 10, -4 }, { -32938, 10, -4 }, { -30686, 10, -4 }, { 37216, 10, -4 }, { 2606, 10, -4 }, { 20397, 10, -4 }, { 11708, 10, -4 }, { -42163, 10, -4 }, { -5053, 10, -3 }, { 50061, 10, -4 }, { 53724, 10, -4 } }, z { { 23624, 10, -4 }, { 16898, 10, -4 }, { -16161, 10, -4 }, { 24215, 10, -4 }, { 109, 10, -4 }, { 5897, 10, -4 }, { -1205, 10, -4 }, { -11162, 10, -4 }, { 5278, 10, -4 }, { 7523, 10, -4 }, { -5971, 10, -4 }, { 3007, 10, -4 }, { 1611, 10, -3 }, { 18827, 10, -4 }, { -8687, 10, -4 }, { -11086, 10, -4 }, { -4651, 10, -4 }, { 7499, 10, -4 }, { 36313, 10, -4 }, { -11187, 10, -4 }, { -9345, 10, -4 }, { 3561, 10, -4 }, { 11924, 10, -4 }, { -22415, 10, -4 }, { -20575, 10, -4 }, { -2711, 10, -3 }, { 5564, 10, -4 }, { -4281, 10, -4 }, { -1493, 10, -4 }, { 5572, 10, -4 }, { 637, 10, -4 }, { -5631, 10, -4 }, { -4766, 10, -4 }, { 7775, 10, -4 }, { 9699, 10, -4 }, { -12908, 10, -4 }, { -3319, 10, -4 }, { -12041, 10, -4 }, { -16039, 10, -4 }, { 14107, 10, -4 }, { -3594, 10, -4 }, { -15314, 10, -4 }, { -5636, 10, -4 }, { 11702, 10, -4 }, { 10672, 10, -4 }, { 22451, 10, -4 }, { -17411, 10, -4 }, { -161, 10, -4 }, { -20122, 10, -4 }, { -12867, 10, -4 }, { 33772, 10, -4 }, { 40948, 10, -4 }, { 43266, 10, -4 }, { -8036, 10, -4 }, { -433, 10, -3 }, { -7094, 10, -4 }, { 22006, 10, -4 }, { 13334, 10, -4 }, { -2754, 10, -3 }, { -24226, 10, -4 }, { 15458, 10, -4 }, { -3586, 10, -3 }, { 985, 10, -3 }, { -1686, 10, -4 }, { 10164, 10, -4 }, { 17211, 10, -4 }, { 159, 10, -3 }, { 12471, 10, -4 }, { 18992, 10, -4 }, { 4769, 10, -4 }, { -16051, 10, -4 }, { 1237, 10, -4 }, { 1329, 10, -4 }, { -14083, 10, -4 }, { -16292, 10, -4 }, { -17535, 10, -4 }, { -14581, 10, -4 }, { -2168, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043C4B2C00000001" }, { 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 { 978, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66069, 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 { "11476731 47 18262237845410216357", "11505856 67 16526688625659593324", "12788726 201 17632573877491796343", "13540713 5 18059584538123037617", "15082195 135 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1713, 10, -2 }, { 588, 10, -2 }, { 238, 10, -2 }, { 1448, 10, -2 }, { 443, 10, -2 }, { 117, 10, -2 }, { -173, 10, -2 }, { -797, 10, -2 }, { -1386, 10, -2 }, { -144, 10, -2 }, { 489, 10, -2 }, { -107, 10, -2 }, { -436, 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 { 1638532, 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 { 4184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 105, 146, 170, 169, 202, 256, 106, 115, 99, 107, 54, 158, 234, 219, 237, 222, 90, 206, 119, 244, 13, 193, 117, 239, 2, 55, 156, 122, 98, 86, 142, 67, 6, 229, 176, 235, 9, 210, 247, 188, 155, 221, 160, 145, 168, 171, 130, 100, 220, 249, 137, 131, 231, 79, 89, 40, 230, 121, 218, 27, 127, 7, 243, 20, 182, 15, 251, 93, 43, 175, 112, 165, 259, 196, 41, 51, 207, 60, 215, 29, 203, 255, 178, 126, 103, 10, 111, 49, 138, 68, 214, 240, 189, 35, 173, 101, 223, 12, 118, 216, 102, 159, 197, 148, 252, 248, 253, 246, 66, 50, 65, 82, 110, 154, 141, 22, 238, 183, 30, 167, 208, 62, 64, 36, 205, 72, 254, 75, 233, 191, 257, 81, 152, 14, 4, 177, 88, 87, 57, 195, 96, 61, 174, 92, 187, 164, 236, 33, 211, 212, 56, 199, 161, 58, 11, 45, 63, 97, 181, 200, 180, 184, 217, 185, 132, 19, 226, 37, 213, 21, 18, 114, 16, 74, 109, 153, 258, 17, 32, 194, 136, 125, 144, 250, 209, 225, 139, 198, 84, 166, 76, 228, 71, 186, 204, 48, 157, 133, 34, 241, 128, 150, 201, 134, 245, 28, 52, 242, 83, 190, 143, 70, 26, 59, 123, 224, 24, 120, 108, 39, 77, 47, 140, 42, 149, 85, 8, 44, 163, 172, 147, 192, 78, 129, 151, 232, 162, 179, 95, 25, 23, 38, 53, 135, 116, 5, 31, 69, 91, 104, 94, 73, 80, 3, 124, 113, 227, 46 } } } } }, 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 { "47", "1 -0.57", "10 0.14", "12 0.3", "13 0.3", "14 0.57", "16 0.3", "17 -0.14", "18 0.57", "19 0.3", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.36", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.18", "28 0.57", "3 -0.57", "30 -0.3", "31 0.33", "32 -0.15", "33 -0.15", "36 -0.15", "37 0.26", "38 -0.15", "39 -0.15", "4 -0.66", "5 -0.66", "54 0.15", "55 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.37", "62 0.15", "63 0.15", "64 0.15", "7 0.05", "71 0.15", "75 0.36", "76 0.36", "77 0.15", "78 0.15", "8 -0.99", "9 0.06" } }, { 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 { 96, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "1 7 cation", "1 8 cation", "1 8 donor", "3 31 34 35 hydrophobe", "5 4 9 10 13 14 rings", "5 7 27 29 30 32 rings", "6 17 20 21 24 25 26 rings", "6 29 32 33 36 38 39 rings", "6 5 9 11 12 15 16 rings" } } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }