PC-Compounds ::= { { id { id cid 69895287 }, 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 }, element { f, 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, c, c, c, 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, 2, 3, 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33 }, aid2 { 32, 6, 9, 16, 8, 14, 35, 12, 14, 6, 11, 14, 24, 10, 13, 34, 11, 12, 17, 18, 15, 19, 36, 37, 38, 20, 21, 22, 23, 25, 39, 26, 40, 24, 41, 28, 42, 29, 43, 30, 44, 31, 45, 46, 27, 47, 27, 48, 49, 32, 50, 32, 51, 33, 52, 33, 53, 54 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 13, bottom 10, below 34, 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 }, conformers { { x { { -6457, 10, -3 }, { 1509, 10, -4 }, { 22944, 10, -4 }, { 8157, 10, -4 }, { -17353, 10, -4 }, { -5032, 10, -4 }, { 6745, 10, -4 }, { 29611, 10, -4 }, { -6418, 10, -4 }, { 21489, 10, -4 }, { -18363, 10, -4 }, { -2244, 10, -4 }, { 43763, 10, -4 }, { 12079, 10, -4 }, { -30286, 10, -4 }, { 14788, 10, -4 }, { 21666, 10, -4 }, { 13828, 10, -4 }, { -8585, 10, -4 }, { -30099, 10, -4 }, { -42054, 10, -4 }, { 1966, 10, -3 }, { 23217, 10, -4 }, { -3613, 10, -4 }, { 14183, 10, -4 }, { 6347, 10, -4 }, { 6524, 10, -4 }, { -4168, 10, -3 }, { -53635, 10, -4 }, { 32962, 10, -4 }, { 36518, 10, -4 }, { -53448, 10, -4 }, { 4139, 10, -3 }, { 30768, 10, -4 }, { 25658, 10, -4 }, { 43646, 10, -4 }, { 49241, 10, -4 }, { 49386, 10, -4 }, { 27599, 10, -4 }, { 13616, 10, -4 }, { -16898, 10, -4 }, { -21053, 10, -4 }, { -42368, 10, -4 }, { 13454, 10, -4 }, { 19746, 10, -4 }, { -7945, 10, -4 }, { 14322, 10, -4 }, { 414, 10, -4 }, { 704, 10, -4 }, { -41542, 10, -4 }, { -62798, 10, -4 }, { 36702, 10, -4 }, { 43088, 10, -4 }, { 51733, 10, -4 } }, y { { 13229, 10, -4 }, { -23183, 10, -4 }, { 16984, 10, -4 }, { 1193, 10, -4 }, { -23681, 10, -4 }, { -28652, 10, -4 }, { 7556, 10, -4 }, { 18668, 10, -4 }, { -14587, 10, -4 }, { 2765, 10, -3 }, { -1505, 10, -3 }, { -7156, 10, -4 }, { 23873, 10, -4 }, { 8142, 10, -4 }, { -7753, 10, -4 }, { -26533, 10, -4 }, { 25622, 10, -4 }, { 37962, 10, -4 }, { -8673, 10, -4 }, { 6193, 10, -4 }, { -14611, 10, -4 }, { -26339, 10, -4 }, { -30076, 10, -4 }, { -986, 10, -4 }, { 33907, 10, -4 }, { 46247, 10, -4 }, { 44218, 10, -4 }, { 13281, 10, -4 }, { -7524, 10, -4 }, { -29688, 10, -4 }, { -33424, 10, -4 }, { 6422, 10, -4 }, { -33231, 10, -4 }, { 887, 10, -3 }, { 22487, 10, -4 }, { 33693, 10, -4 }, { 24922, 10, -4 }, { 17037, 10, -4 }, { 17627, 10, -4 }, { 39939, 10, -4 }, { -1544, 10, -3 }, { 11742, 10, -4 }, { -25481, 10, -4 }, { -2474, 10, -3 }, { -3022, 10, -3 }, { -1509, 10, -4 }, { 32328, 10, -4 }, { 54304, 10, -4 }, { 50674, 10, -4 }, { 24139, 10, -4 }, { -12859, 10, -4 }, { -29767, 10, -4 }, { -3617, 10, -3 }, { -35885, 10, -4 } }, z { { -4699, 10, -4 }, { 827, 10, -3 }, { -17393, 10, -4 }, { -8311, 10, -4 }, { 18598, 10, -4 }, { 18642, 10, -4 }, { -31512, 10, -4 }, { -4863, 10, -4 }, { 1306, 10, -4 }, { 4218, 10, -4 }, { 8043, 10, -4 }, { -10352, 10, -4 }, { -7289, 10, -4 }, { -19159, 10, -4 }, { 4756, 10, -4 }, { 5738, 10, -4 }, { 18017, 10, -4 }, { -1217, 10, -4 }, { -22515, 10, -4 }, { 4569, 10, -4 }, { 1747, 10, -4 }, { -7331, 10, -4 }, { 16271, 10, -4 }, { -32841, 10, -4 }, { 26382, 10, -4 }, { 7147, 10, -4 }, { 20946, 10, -4 }, { 1375, 10, -4 }, { -1447, 10, -4 }, { -9867, 10, -4 }, { 13736, 10, -4 }, { -1633, 10, -4 }, { 667, 10, -4 }, { -24, 10, -4 }, { -25463, 10, -4 }, { -12165, 10, -4 }, { 2139, 10, -4 }, { -13747, 10, -4 }, { 22375, 10, -4 }, { -11898, 10, -4 }, { -24052, 10, -4 }, { 695, 10, -3 }, { 1829, 10, -4 }, { -16054, 10, -4 }, { 26572, 10, -4 }, { -42772, 10, -4 }, { 37127, 10, -4 }, { 2922, 10, -4 }, { 27459, 10, -4 }, { 1243, 10, -4 }, { -3794, 10, -4 }, { -20064, 10, -4 }, { 21936, 10, -4 }, { -1312, 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 "042A847700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1072975, 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 { 40599, 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 { "1100329 8 17904768782125979609", "11331351 85 17980193093980418967", "11552529 35 16462745483200888600", "11582403 64 17985555695455931967", "11725454 13 18056488467892469957", "12522641 24 18410865382478978171", "12788726 201 18050865324963017726", "13583140 156 18126860510431333511", "13615921 28 18196363720057095621", "14068700 675 18120656825029300888", "14955137 171 18199745847461832686", "15131766 46 17128696277521959626", "15968369 153 17914874484687630042", "161222 10 16687966622687356504", "17980427 23 17702379555656586953", "17980427 26 18126549344139925684", "20642791 239 16953984927370835614", "20764821 26 18124043321339665561", "21033648 29 17763747989169619145", "21304303 172 17908989807370344330", "21475661 188 18127129895143976381", "21860390 5 18272082790562078835", "23419403 2 18117250615331894694", "23559900 14 18333730204709349275", "238 59 17130164219374761449", "3298306 158 18268149936164023344", "35225 105 17179655561096272128", "5265222 85 17756446103065224548", "56638632 10 17982419858666781976", "5895379 119 17343802386857783305", "59444896 2 17396184198730787478" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64196, 10, -2 }, { 848, 10, -2 }, { 621, 10, -2 }, { 253, 10, -2 }, { 1319, 10, -2 }, { 413, 10, -2 }, { 123, 10, -2 }, { -11, 10, -1 }, { -9, 10, -2 }, { -771, 10, -2 }, { -397, 10, -2 }, { -112, 10, -2 }, { 46, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1428106, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3415, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 81, 148, 41, 163, 11, 102, 58, 131, 179, 54, 25, 104, 65, 86, 118, 17, 135, 63, 159, 98, 173, 154, 72, 107, 109, 132, 47, 138, 19, 145, 141, 153, 139, 97, 80, 9, 149, 78, 74, 82, 121, 43, 22, 133, 88, 175, 30, 140, 125, 62, 142, 113, 48, 122, 143, 13, 172, 75, 137, 117, 130, 111, 77, 95, 55, 71, 92, 174, 20, 169, 182, 15, 90, 144, 183, 116, 156, 146, 184, 123, 52, 165, 26, 185, 73, 39, 108, 10, 68, 124, 160, 60, 37, 40, 114, 152, 157, 45, 91, 105, 127, 51, 32, 119, 94, 29, 50, 136, 27, 16, 76, 35, 7, 38, 180, 115, 79, 84, 162, 67, 164, 53, 103, 87, 181, 167, 89, 129, 12, 101, 96, 61, 21, 36, 112, 151, 3, 34, 128, 147, 42, 56, 66, 106, 64, 110, 24, 158, 4, 5, 44, 150, 176, 186, 59, 178, 18, 33, 99, 166, 69, 49, 177, 70, 168, 6, 2, 155, 134, 120, 126, 46, 23, 8, 93, 161, 57, 31, 170, 83, 85, 171, 100, 28, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 -0.14", "11 0.17", "12 0.36", "14 0.72", "15 0.05", "16 -0.02", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.59", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.87", "30 -0.15", "31 -0.15", "32 0.19", "33 -0.15", "35 0.4", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.42", "7 -0.62", "8 0.51", "9 -0.2" } }, { 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 { 6, 10, 0 } }, { 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 { "8", "1 3 donor", "1 4 acceptor", "4 3 4 7 14 cation", "5 2 5 6 9 11 rings", "6 10 17 18 25 26 27 rings", "6 15 20 21 28 29 32 rings", "6 16 22 23 30 31 33 rings", "6 4 7 12 14 19 24 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }