PC-Compounds ::= { { id { id cid 53377421 }, 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, cl, o, o, n, 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, 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, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32 }, aid2 { 31, 33, 23, 24, 11, 20, 24, 14, 23, 55, 8, 9, 26, 27, 10, 27, 12, 13, 34, 15, 35, 36, 16, 37, 38, 18, 19, 39, 17, 40, 41, 17, 42, 43, 44, 45, 21, 46, 47, 22, 48, 49, 23, 25, 50, 22, 51, 52, 53, 54, 26, 56, 57, 58, 59, 60, 28, 29, 30, 31, 61, 32, 62, 33, 33, 63 }, order { single, single, double, double, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 20, above 5, top 23, bottom 25, below 50, 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 { { -5989, 10, -3 }, { -84461, 10, -4 }, { 49136, 10, -4 }, { 9122, 10, -4 }, { 26597, 10, -4 }, { 28177, 10, -4 }, { -10874, 10, -4 }, { -1994, 10, -3 }, { -15254, 10, -4 }, { -28077, 10, -4 }, { 36411, 10, -4 }, { 33207, 10, -4 }, { 373, 10, -2 }, { 31136, 10, -4 }, { 43141, 10, -4 }, { 47241, 10, -4 }, { 44039, 10, -4 }, { 22455, 10, -4 }, { 27548, 10, -4 }, { 31736, 10, -4 }, { 9349, 10, -4 }, { 12538, 10, -4 }, { 37558, 10, -4 }, { 13119, 10, -4 }, { 42215, 10, -4 }, { 3434, 10, -4 }, { -30562, 10, -4 }, { -43486, 10, -4 }, { -45469, 10, -4 }, { -54083, 10, -4 }, { -5805, 10, -3 }, { -66664, 10, -4 }, { -68648, 10, -4 }, { 4634, 10, -3 }, { 3349, 10, -3 }, { 23173, 10, -4 }, { 27669, 10, -4 }, { 40383, 10, -4 }, { 41772, 10, -4 }, { 53051, 10, -4 }, { 40177, 10, -4 }, { 47156, 10, -4 }, { 57383, 10, -4 }, { 51734, 10, -4 }, { 34518, 10, -4 }, { 27183, 10, -4 }, { 20826, 10, -4 }, { 30097, 10, -4 }, { 32807, 10, -4 }, { 23742, 10, -4 }, { 181, 10, -3 }, { 529, 10, -3 }, { 969, 10, -3 }, { 6956, 10, -4 }, { 18695, 10, -4 }, { 38244, 10, -4 }, { 4511, 10, -3 }, { 51429, 10, -4 }, { 5875, 10, -4 }, { 3306, 10, -4 }, { -37318, 10, -4 }, { -52847, 10, -4 }, { -74812, 10, -4 } }, y { { -26585, 10, -4 }, { -5539, 10, -4 }, { -15711, 10, -4 }, { 19591, 10, -4 }, { 8969, 10, -4 }, { -19014, 10, -4 }, { 11616, 10, -4 }, { 3021, 10, -4 }, { 24041, 10, -4 }, { 23791, 10, -4 }, { 13382, 10, -4 }, { 7798, 10, -4 }, { 28665, 10, -4 }, { -31564, 10, -4 }, { 12743, 10, -4 }, { 33573, 10, -4 }, { 27976, 10, -4 }, { -33799, 10, -4 }, { -43428, 10, -4 }, { 627, 10, -4 }, { -39514, 10, -4 }, { -45319, 10, -4 }, { -12048, 10, -4 }, { 12632, 10, -4 }, { 8031, 10, -4 }, { 755, 10, -3 }, { 11105, 10, -4 }, { 6944, 10, -4 }, { -6167, 10, -4 }, { 16012, 10, -4 }, { -10209, 10, -4 }, { 11969, 10, -4 }, { -1141, 10, -4 }, { 9571, 10, -4 }, { -3139, 10, -4 }, { 10505, 10, -4 }, { 33412, 10, -4 }, { 32345, 10, -4 }, { -31704, 10, -4 }, { 853, 10, -3 }, { 9112, 10, -4 }, { 44526, 10, -4 }, { 30556, 10, -4 }, { 3114, 10, -3 }, { 32149, 10, -4 }, { -41242, 10, -4 }, { -24727, 10, -4 }, { -41953, 10, -4 }, { -52389, 10, -4 }, { -2455, 10, -4 }, { -31613, 10, -4 }, { -47112, 10, -4 }, { -55861, 10, -4 }, { -39857, 10, -4 }, { -15427, 10, -4 }, { 17561, 10, -4 }, { 2068, 10, -4 }, { 10155, 10, -4 }, { 11696, 10, -4 }, { -3383, 10, -4 }, { -13376, 10, -4 }, { 26294, 10, -4 }, { 19167, 10, -4 } }, z { { 11242, 10, -4 }, { 11564, 10, -4 }, { -1288, 10, -3 }, { 475, 10, -3 }, { -6182, 10, -4 }, { -3483, 10, -4 }, { -12663, 10, -4 }, { -7805, 10, -4 }, { -15124, 10, -4 }, { -11701, 10, -4 }, { 3432, 10, -4 }, { 17318, 10, -4 }, { 3642, 10, -4 }, { 2977, 10, -4 }, { 27801, 10, -4 }, { 14135, 10, -4 }, { 27967, 10, -4 }, { 15302, 10, -4 }, { -5878, 10, -4 }, { -17088, 10, -4 }, { 9918, 10, -4 }, { -3862, 10, -4 }, { -10972, 10, -4 }, { -4627, 10, -4 }, { -25253, 10, -4 }, { -15203, 10, -4 }, { -7373, 10, -4 }, { -2792, 10, -4 }, { 1537, 10, -4 }, { -2655, 10, -4 }, { 6005, 10, -4 }, { 181, 10, -3 }, { 6142, 10, -4 }, { 792, 10, -4 }, { 17208, 10, -4 }, { 20735, 10, -4 }, { 574, 10, -3 }, { -6222, 10, -4 }, { 5591, 10, -4 }, { 25704, 10, -4 }, { 37707, 10, -4 }, { 14473, 10, -4 }, { 11239, 10, -4 }, { 35098, 10, -4 }, { 31471, 10, -4 }, { 2183, 10, -3 }, { 21204, 10, -4 }, { -1642, 10, -3 }, { -2358, 10, -4 }, { -23865, 10, -4 }, { 8977, 10, -4 }, { 16675, 10, -4 }, { -4616, 10, -4 }, { -11557, 10, -4 }, { -2897, 10, -4 }, { -28918, 10, -4 }, { -33984, 10, -4 }, { -19744, 10, -4 }, { -25031, 10, -4 }, { -15488, 10, -4 }, { 1501, 10, -4 }, { -5965, 10, -4 }, { 185, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E798D00000001" }, { 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 { 663233, 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 { 40597, 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 { "10169797 241 18408604738673885706", "10316853 100 18334018289282331242", "11070050 100 18129647716773501448", "11443803 9 17460049572808292996", "117089 54 17623584050773990607", "1200032 147 16988278789503523112", "12342043 65 18269282269990151476", "12596602 18 17704077339164974915", "12925494 130 18121775024952026853", "13150687 139 17460626764841164830", "13533116 47 18338522941598039175", "15347590 135 18201151148113578897", "15475509 35 18339081492882645663", "17909252 39 18266178335806248962", "18681886 176 17968107451599725596", "19301679 30 18040719139579317705", "1979834 28 18334293184405482985", "21716022 299 17978535056758330598", "21779490 81 16845307042503388371", "22149856 69 18262816116134624289", "23559900 14 18115306648920231981", "3178227 256 18342730803015717682", "437795 51 18273217508822731292", "44426701 97 18114741513651655730", "5104073 3 18272371919756593305", "5776283 40 18191044459396507524", "653340 110 18052249893338465014", "86090 222 18333739008896648667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64124, 10, -2 }, { 1755, 10, -2 }, { 524, 10, -2 }, { 214, 10, -2 }, { 3904, 10, -2 }, { 646, 10, -2 }, { 61, 10, -2 }, { -323, 10, -2 }, { 635, 10, -2 }, { -688, 10, -2 }, { 138, 10, -2 }, { -357, 10, -2 }, { -113, 10, -2 }, { 378, 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 { 1333559, 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 { 367, 10, 0 } } } } }, 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 { 1, 113, 277, 135, 239, 223, 126, 167, 229, 40, 116, 228, 74, 117, 37, 156, 258, 238, 70, 215, 241, 181, 41, 17, 104, 95, 42, 79, 138, 47, 162, 270, 177, 96, 127, 220, 172, 86, 237, 39, 33, 197, 87, 119, 123, 128, 62, 134, 115, 210, 251, 67, 170, 77, 50, 56, 142, 207, 169, 124, 105, 205, 159, 252, 246, 43, 72, 151, 187, 111, 268, 61, 110, 150, 161, 212, 63, 20, 236, 160, 94, 166, 89, 139, 46, 180, 118, 10, 224, 19, 211, 234, 2, 106, 163, 194, 99, 278, 32, 216, 183, 38, 202, 209, 91, 27, 141, 48, 195, 130, 199, 114, 31, 232, 121, 49, 30, 193, 81, 265, 84, 198, 254, 25, 9, 145, 108, 190, 269, 144, 34, 164, 83, 122, 154, 69, 231, 100, 218, 276, 262, 58, 196, 200, 12, 189, 55, 22, 137, 213, 15, 57, 129, 271, 260, 65, 266, 76, 88, 175, 109, 36, 66, 44, 16, 178, 21, 5, 249, 112, 188, 233, 174, 257, 179, 185, 68, 225, 133, 168, 23, 54, 221, 52, 93, 132, 107, 148, 182, 24, 101, 35, 184, 73, 243, 64, 208, 8, 80, 219, 59, 45, 203, 14, 245, 7, 75, 259, 146, 78, 53, 4, 149, 235, 273, 102, 28, 176, 230, 227, 274, 158, 267, 275, 120, 90, 136, 152, 247, 3, 92, 103, 272, 244, 97, 18, 171, 131, 206, 125, 253, 26, 192, 255, 173, 165, 222, 226, 6, 29, 240, 71, 242, 11, 248, 153, 85, 147, 51, 256, 186, 82, 261, 214, 264, 250, 98, 157, 13, 155, 143, 191, 263, 204, 217, 140, 201, 60 } } } } }, 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 { "27", "1 -0.18", "10 -0.23", "11 0.3", "14 0.3", "2 -0.18", "20 0.36", "23 0.57", "24 0.57", "26 0.32", "27 0.46", "28 0.05", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.18", "32 -0.15", "33 0.18", "4 -0.57", "5 -0.66", "55 0.37", "6 -0.73", "61 0.15", "62 0.15", "63 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { 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 { 112, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 8 10 27 cation", "5 14 18 19 21 22 rings", "5 7 8 9 10 27 rings", "6 11 12 13 15 16 17 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 33, 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 2 } } }