PC-Compounds ::= { { id { id cid 53316159 }, 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 }, element { f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 38, 38, 39, 39, 39 }, aid2 { 28, 28, 28, 20, 39, 20, 33, 38, 35, 38, 12, 14, 15, 11, 14, 14, 19, 43, 13, 16, 40, 13, 18, 20, 17, 41, 42, 23, 24, 21, 25, 44, 45, 46, 22, 47, 48, 26, 28, 27, 32, 29, 49, 30, 50, 31, 51, 34, 52, 33, 53, 36, 56, 36, 57, 34, 55, 37, 54, 35, 58, 37, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, double, single, 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, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 13, bottom 16, below 40, 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, 64, 65 }, conformers { { x { { -30624, 10, -4 }, { -45283, 10, -4 }, { -25853, 10, -4 }, { 45903, 10, -4 }, { 522, 10, -2 }, { -10809, 10, -4 }, { -32366, 10, -4 }, { 6699, 10, -4 }, { 11384, 10, -4 }, { -9738, 10, -4 }, { 25291, 10, -4 }, { 20385, 10, -4 }, { 29464, 10, -4 }, { 3245, 10, -4 }, { -3719, 10, -4 }, { 27873, 10, -4 }, { -13263, 10, -4 }, { 24146, 10, -4 }, { -14401, 10, -4 }, { 43923, 10, -4 }, { -26678, 10, -4 }, { -19523, 10, -4 }, { 18018, 10, -4 }, { 40098, 10, -4 }, { -8527, 10, -4 }, { -35357, 10, -4 }, { -11768, 10, -4 }, { -31979, 10, -4 }, { 20385, 10, -4 }, { 42466, 10, -4 }, { -17207, 10, -4 }, { -32099, 10, -4 }, { -169, 10, -2 }, { -30623, 10, -4 }, { -29208, 10, -4 }, { 3261, 10, -3 }, { -37064, 10, -4 }, { -20668, 10, -4 }, { 59562, 10, -4 }, { 31399, 10, -4 }, { 215, 10, -4 }, { -8496, 10, -4 }, { -1621, 10, -3 }, { 19139, 10, -4 }, { 21478, 10, -4 }, { 34835, 10, -4 }, { -682, 10, -3 }, { -22649, 10, -4 }, { 8351, 10, -4 }, { 47863, 10, -4 }, { 1951, 10, -4 }, { -45844, 10, -4 }, { -2063, 10, -4 }, { -38086, 10, -4 }, { -1349, 10, -3 }, { 12685, 10, -4 }, { 51981, 10, -4 }, { -37373, 10, -4 }, { 34447, 10, -4 }, { -46748, 10, -4 }, { -23769, 10, -4 }, { -16077, 10, -4 }, { 63736, 10, -4 }, { 65417, 10, -4 }, { 59851, 10, -4 } }, y { { -34261, 10, -4 }, { -38567, 10, -4 }, { -48321, 10, -4 }, { -169, 10, -2 }, { -13068, 10, -4 }, { 47882, 10, -4 }, { 45518, 10, -4 }, { -19283, 10, -4 }, { 1999, 10, -4 }, { -6961, 10, -4 }, { 1341, 10, -4 }, { -21929, 10, -4 }, { -12231, 10, -4 }, { -7746, 10, -4 }, { -28517, 10, -4 }, { 12542, 10, -4 }, { -21418, 10, -4 }, { -35788, 10, -4 }, { 4098, 10, -4 }, { -14063, 10, -4 }, { -25172, 10, -4 }, { 15002, 10, -4 }, { 16092, 10, -4 }, { 1926, 10, -3 }, { -10939, 10, -4 }, { -18446, 10, -4 }, { 26417, 10, -4 }, { -36359, 10, -4 }, { 26362, 10, -4 }, { 29527, 10, -4 }, { -4212, 10, -4 }, { 13623, 10, -4 }, { 36161, 10, -4 }, { -7965, 10, -4 }, { 3481, 10, -3 }, { 33079, 10, -4 }, { 23641, 10, -4 }, { 53761, 10, -4 }, { -18971, 10, -4 }, { 3342, 10, -4 }, { -36935, 10, -4 }, { -32954, 10, -4 }, { -14683, 10, -4 }, { -4344, 10, -3 }, { -37129, 10, -4 }, { -37893, 10, -4 }, { 7884, 10, -4 }, { 756, 10, -4 }, { 1123, 10, -3 }, { 16626, 10, -4 }, { -8178, 10, -4 }, { -2119, 10, -3 }, { 27683, 10, -4 }, { 4708, 10, -4 }, { 3862, 10, -4 }, { 29167, 10, -4 }, { 34763, 10, -4 }, { -2738, 10, -4 }, { 41085, 10, -4 }, { 22606, 10, -4 }, { 63401, 10, -4 }, { 55499, 10, -4 }, { -27489, 10, -4 }, { -992, 10, -3 }, { -21174, 10, -4 } }, z { { -13238, 10, -4 }, { 2233, 10, -4 }, { 2571, 10, -4 }, { 91, 10, -2 }, { -12845, 10, -4 }, { -2921, 10, -4 }, { 7591, 10, -4 }, { -6116, 10, -4 }, { -16355, 10, -4 }, { -17969, 10, -4 }, { -11489, 10, -4 }, { -3736, 10, -4 }, { -6199, 10, -4 }, { -13431, 10, -4 }, { -1369, 10, -4 }, { -1518, 10, -4 }, { 7827, 10, -4 }, { 987, 10, -4 }, { -25673, 10, -4 }, { -3993, 10, -4 }, { 8535, 10, -4 }, { -16678, 10, -4 }, { 7692, 10, -4 }, { -1589, 10, -4 }, { 1572, 10, -3 }, { 17138, 10, -4 }, { -14509, 10, -4 }, { 182, 10, -4 }, { 16831, 10, -4 }, { 7549, 10, -4 }, { 24323, 10, -4 }, { -10543, 10, -4 }, { -6195, 10, -4 }, { 25033, 10, -4 }, { -192, 10, -4 }, { 16759, 10, -4 }, { -217, 10, -3 }, { 5812, 10, -4 }, { 12846, 10, -4 }, { -20404, 10, -4 }, { 4408, 10, -4 }, { -10142, 10, -4 }, { -16875, 10, -4 }, { -5049, 10, -4 }, { 11519, 10, -4 }, { -4, 10, -4 }, { -32645, 10, -4 }, { -32098, 10, -4 }, { 7861, 10, -4 }, { -8719, 10, -4 }, { 1592, 10, -3 }, { 17858, 10, -4 }, { -19182, 10, -4 }, { -12254, 10, -4 }, { 30565, 10, -4 }, { 23959, 10, -4 }, { 749, 10, -3 }, { 31745, 10, -4 }, { 23863, 10, -4 }, { 2591, 10, -4 }, { 1618, 10, -4 }, { 15612, 10, -4 }, { 7392, 10, -4 }, { 10962, 10, -4 }, { 2355, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8A3F00000001" }, { 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 { 1121857, 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 { 50903, 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 { "10006869 2 18268980041968953599", "10439779 11 18192979431977957634", "11578080 2 18339924921770651091", "12156800 1 17539644331596446625", "13140716 1 18337378414286314766", "13642711 20 17335366847697658841", "13692114 37 18265326223565340153", "14020679 6 18051416171276989416", "15444296 121 18265614278637572596", "15968369 153 18129925888804387852", "17974551 9 18265333902486986604", "17980427 23 17625282070952802619", "19319366 153 17618780258590890013", "20764821 26 18408044034776862940", "3380486 145 18264221373176943617", "3459 110 18412548746948261354", "35225 105 17822557340229423089", "392239 28 18264780865792915897", "469060 322 17624674040342101937", "56638632 10 18129933603008490808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74236, 10, -2 }, { 892, 10, -2 }, { 718, 10, -2 }, { 205, 10, -2 }, { 919, 10, -2 }, { 256, 10, -2 }, { 23, 10, -2 }, { -98, 10, -2 }, { 171, 10, -2 }, { -66, 10, -1 }, { 143, 10, -2 }, { -83, 10, -2 }, { 3, 10, -2 }, { 168, 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 { 1633495, 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 { 3997, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 81, 191, 85, 72, 176, 166, 125, 88, 97, 63, 113, 192, 185, 167, 173, 206, 4, 111, 52, 134, 152, 170, 38, 56, 201, 127, 199, 98, 53, 118, 104, 128, 163, 141, 49, 21, 75, 126, 129, 62, 169, 159, 190, 194, 82, 30, 42, 149, 92, 59, 7, 136, 79, 9, 189, 158, 84, 109, 151, 65, 154, 13, 138, 165, 54, 177, 106, 178, 35, 203, 133, 171, 174, 96, 146, 31, 34, 132, 68, 90, 162, 60, 41, 2, 184, 143, 135, 95, 12, 188, 87, 67, 45, 186, 29, 83, 168, 175, 123, 107, 23, 101, 142, 150, 195, 48, 61, 155, 86, 115, 116, 66, 137, 147, 17, 55, 93, 57, 110, 187, 108, 40, 80, 46, 200, 39, 74, 70, 130, 198, 122, 71, 11, 182, 26, 47, 112, 102, 99, 148, 179, 22, 124, 117, 14, 76, 32, 205, 120, 19, 196, 44, 204, 78, 91, 202, 161, 58, 114, 33, 3, 139, 8, 121, 103, 37, 153, 27, 145, 51, 193, 181, 94, 160, 89, 119, 164, 5, 36, 180, 197, 156, 131, 43, 18, 105, 50, 64, 69, 6, 144, 157, 24, 172, 20, 140, 15, 16, 100, 73, 25, 28, 183, 10 } } } } }, 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 { "52", "1 -0.34", "10 -0.82", "11 0.53", "12 -0.04", "13 -0.12", "14 0.55", "15 0.51", "16 -0.14", "17 -0.14", "18 0.14", "19 0.51", "2 -0.34", "20 0.71", "21 -0.14", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 1.16", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 0.08", "36 -0.15", "37 -0.15", "38 0.56", "39 0.28", "4 -0.43", "43 0.4", "49 0.15", "5 -0.57", "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 0.15", "59 0.15", "6 -0.36", "60 0.15", "7 -0.36", "8 -0.52", "9 -0.7" } }, { 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 { 1, 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 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 8 9 10 14 cation", "5 6 7 33 35 38 rings", "6 16 23 24 29 30 36 rings", "6 17 21 25 26 31 34 rings", "6 22 27 32 33 35 37 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 39, 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 } } }