PC-Compounds ::= { { id { id cid 25202900 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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 }, charge { { aid 14, value -1 }, { aid 16, value -1 }, { aid 18, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 20, 26, 23, 24, 23, 25, 26, 33, 30, 34, 21, 53, 22, 54, 27, 55, 28, 56, 29, 57, 31, 58, 32, 59, 34, 60, 35, 35, 36, 36, 37, 37, 21, 24, 38, 22, 39, 23, 40, 41, 35, 42, 27, 30, 43, 28, 44, 31, 45, 29, 46, 32, 47, 36, 48, 34, 49, 33, 50, 37, 51, 52 }, order { 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, double, single, 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 } }, stereo { tetrahedral { center 20, above 1, top 24, bottom 21, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 6, top 20, bottom 22, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 7, top 23, bottom 21, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 3, bottom 22, below 41, parity any, type tetrahedral }, tetrahedral { center 24, above 2, top 20, bottom 35, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 30, bottom 27, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 4, bottom 28, below 44, parity any, type tetrahedral }, tetrahedral { center 27, above 8, top 25, bottom 31, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 9, top 26, bottom 29, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 10, top 32, bottom 28, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 5, top 25, bottom 36, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 11, top 34, bottom 27, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 12, top 33, bottom 29, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 4, top 32, bottom 37, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 5, top 31, bottom 13, below 52, parity counterclockwise, 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 }, conformers { { x { { 19114, 10, -4 }, { -7869, 10, -4 }, { -24181, 10, -4 }, { 40688, 10, -4 }, { -46345, 10, -4 }, { 16586, 10, -4 }, { -12163, 10, -4 }, { -38205, 10, -4 }, { 29688, 10, -4 }, { 43663, 10, -4 }, { -57789, 10, -4 }, { 59134, 10, -4 }, { -67925, 10, -4 }, { 284, 10, -4 }, { 19847, 10, -4 }, { -36084, 10, -4 }, { -2739, 10, -3 }, { 4907, 10, -3 }, { 53054, 10, -4 }, { 12854, 10, -4 }, { 6554, 10, -4 }, { -4971, 10, -4 }, { -14725, 10, -4 }, { 1909, 10, -4 }, { -36887, 10, -4 }, { 33091, 10, -4 }, { -45409, 10, -4 }, { 37937, 10, -4 }, { 37641, 10, -4 }, { -43848, 10, -4 }, { -48703, 10, -4 }, { 45278, 10, -4 }, { 39841, 10, -4 }, { -54888, 10, -4 }, { 792, 10, -3 }, { -34903, 10, -4 }, { 48131, 10, -4 }, { 2012, 10, -3 }, { 2842, 10, -4 }, { -1103, 10, -4 }, { -19532, 10, -4 }, { -2933, 10, -4 }, { -35523, 10, -4 }, { 35351, 10, -4 }, { -54719, 10, -4 }, { 48172, 10, -4 }, { 27251, 10, -4 }, { -53277, 10, -4 }, { -39501, 10, -4 }, { 44545, 10, -4 }, { 29466, 10, -4 }, { -56064, 10, -4 }, { 23699, 10, -4 }, { -15754, 10, -4 }, { -38565, 10, -4 }, { 32732, 10, -4 }, { 43235, 10, -4 }, { -59527, 10, -4 }, { 64086, 10, -4 }, { -72966, 10, -4 } }, y { { 3335, 10, -4 }, { 10004, 10, -4 }, { -1786, 10, -4 }, { -6393, 10, -4 }, { 1523, 10, -4 }, { -23361, 10, -4 }, { -26196, 10, -4 }, { -16493, 10, -4 }, { 27829, 10, -4 }, { 20166, 10, -4 }, { -28141, 10, -4 }, { 26, 10, -4 }, { -502, 10, -3 }, { 33109, 10, -4 }, { 24136, 10, -4 }, { 24106, 10, -4 }, { 26534, 10, -4 }, { -30497, 10, -4 }, { -27798, 10, -4 }, { -262, 10, -4 }, { -14131, 10, -4 }, { -13887, 10, -4 }, { -2467, 10, -4 }, { 9863, 10, -4 }, { 2945, 10, -4 }, { 5657, 10, -4 }, { -9021, 10, -4 }, { 16285, 10, -4 }, { 1087, 10, -3 }, { 10269, 10, -4 }, { -17805, 10, -4 }, { -2392, 10, -4 }, { -12011, 10, -4 }, { -9443, 10, -4 }, { 23735, 10, -4 }, { 21392, 10, -4 }, { -2468, 10, -3 }, { -829, 10, -4 }, { -17597, 10, -4 }, { -13067, 10, -4 }, { -437, 10, -3 }, { 7726, 10, -4 }, { 9722, 10, -4 }, { 9428, 10, -4 }, { -5645, 10, -4 }, { 19316, 10, -4 }, { 954, 10, -3 }, { 14778, 10, -4 }, { -22634, 10, -4 }, { -6383, 10, -4 }, { -14756, 10, -4 }, { -15721, 10, -4 }, { -23154, 10, -4 }, { -27084, 10, -4 }, { -11475, 10, -4 }, { 34252, 10, -4 }, { 16334, 10, -4 }, { -33457, 10, -4 }, { -7959, 10, -4 }, { -3661, 10, -4 } }, z { { 5476, 10, -4 }, { 10601, 10, -4 }, { -1248, 10, -4 }, { 5813, 10, -4 }, { -19084, 10, -4 }, { 12274, 10, -4 }, { 7037, 10, -4 }, { 17466, 10, -4 }, { -156, 10, -3 }, { -26007, 10, -4 }, { -765, 10, -4 }, { -15135, 10, -4 }, { -11896, 10, -4 }, { 18054, 10, -4 }, { 25813, 10, -4 }, { -25393, 10, -4 }, { -437, 10, -3 }, { 3882, 10, -4 }, { -18484, 10, -4 }, { 17831, 10, -4 }, { 1642, 10, -3 }, { 6333, 10, -4 }, { 9421, 10, -4 }, { 20973, 10, -4 }, { 3354, 10, -4 }, { 7216, 10, -4 }, { 7708, 10, -4 }, { -2717, 10, -4 }, { -17046, 10, -4 }, { -8071, 10, -4 }, { -4404, 10, -4 }, { -17805, 10, -4 }, { -7291, 10, -4 }, { -1567, 10, -3 }, { 21677, 10, -4 }, { -13122, 10, -4 }, { -7279, 10, -4 }, { 26048, 10, -4 }, { 26146, 10, -4 }, { -3892, 10, -4 }, { 1905, 10, -3 }, { 30584, 10, -4 }, { 11896, 10, -4 }, { 17222, 10, -4 }, { 12427, 10, -4 }, { -188, 10, -4 }, { -20297, 10, -4 }, { -4741, 10, -4 }, { -7917, 10, -4 }, { -27991, 10, -4 }, { -9528, 10, -4 }, { -24574, 10, -4 }, { 18901, 10, -4 }, { 1603, 10, -3 }, { 25791, 10, -4 }, { -8197, 10, -4 }, { -34934, 10, -4 }, { -8721, 10, -4 }, { -17626, 10, -4 }, { -20097, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "018090D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1175265, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 167927, 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 { "10622 236 18124604076849615310", "10670039 82 17894349986108336076", "10928967 22 17489584571572851639", "12422481 6 14764079921404648365", "12788726 201 17986974980810908234", "13636023 20 18260542287074636976", "13782708 43 18341893035021884339", "14068700 675 18268707204783417554", "14251757 17 18334863822345277640", "14951699 99 9439111087586374326", "15001296 14 17386004022475312157", "15082195 135 17823392952339961661", "15183329 4 18040719121845664662", "15324884 4 17901660790015193395", "15775530 1 17762059139393485634", "17349148 13 16415206692860050807", "17909252 39 18131069299435269250", "1813 80 16845858987695308368", "20567600 234 11602537633151665583", "20775438 99 17771035466376076567", "20775530 9 15122130334198196684", "21421861 104 12967123964805151112", "221357 26 18413385441053214129", "22393880 68 18188202105120084893", "23536364 44 18270960120723804977", "23559900 14 17897701225105208459", "2838139 119 16660646224285149884", "3117164 225 10735880568952577151", "34797466 226 17749395918195335751", "46194498 28 18337107977154223044", "6669772 16 17844233245782434952" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64993, 10, -2 }, { 1412, 10, -2 }, { 349, 10, -2 }, { 243, 10, -2 }, { 566, 10, -2 }, { 24, 10, -2 }, { 2, 10, -1 }, { -679, 10, -2 }, { 988, 10, -2 }, { -142, 10, -2 }, { -33, 10, -2 }, { -76, 10, -2 }, { 125, 10, -2 }, { 13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1381323, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3502, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 202, 163, 14, 145, 206, 86, 41, 36, 123, 23, 133, 131, 140, 104, 56, 59, 159, 165, 33, 179, 218, 139, 175, 195, 87, 55, 107, 137, 96, 200, 99, 136, 98, 134, 66, 138, 102, 223, 125, 180, 130, 185, 117, 230, 29, 42, 187, 103, 89, 110, 118, 161, 79, 173, 97, 95, 166, 12, 213, 81, 203, 64, 39, 16, 169, 220, 152, 63, 74, 40, 35, 201, 27, 197, 158, 28, 148, 210, 71, 135, 190, 229, 44, 184, 227, 189, 224, 75, 62, 54, 120, 116, 157, 146, 204, 208, 4, 147, 69, 193, 141, 194, 61, 225, 2, 115, 176, 121, 226, 222, 91, 191, 214, 231, 50, 43, 32, 128, 94, 112, 30, 106, 3, 149, 68, 126, 162, 90, 216, 88, 168, 17, 100, 155, 53, 153, 188, 15, 122, 48, 47, 76, 183, 129, 174, 217, 144, 19, 60, 181, 57, 77, 205, 228, 109, 92, 13, 151, 143, 65, 156, 18, 38, 24, 212, 84, 196, 182, 22, 70, 114, 199, 215, 85, 108, 21, 142, 105, 171, 154, 119, 93, 160, 177, 170, 111, 78, 221, 20, 211, 46, 52, 49, 72, 37, 58, 45, 26, 150, 101, 9, 207, 164, 219, 73, 127, 198, 31, 25, 172, 167, 82, 124, 6, 51, 132, 8, 11, 209, 178, 83, 5, 80, 192, 10, 232, 7, 186, 113, 34, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.9", "15 -0.9", "16 -0.9", "17 -0.9", "18 -0.9", "19 -0.9", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 0.56", "24 0.17", "25 0.28", "26 0.56", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "30 0.17", "31 0.28", "32 0.28", "33 0.17", "34 0.56", "35 0.91", "36 0.91", "37 0.91", "4 -0.56", "5 -0.56", "53 0.4", "54 0.4", "55 0.4", "56 0.4", "57 0.4", "58 0.4", "59 0.4", "6 -0.68", "60 0.4", "7 -0.68", "8 -0.68", "9 -0.68" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 106, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 19 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "3 14 15 35 anion", "3 16 17 36 anion", "3 18 19 37 anion", "6 2 20 21 22 23 24 rings", "6 4 26 28 29 32 33 rings", "6 5 25 27 30 31 34 rings" } } }, count { heavy-atom 37, atom-chiral 15, atom-chiral-def 13, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }