PC-Compounds ::= { { id { id cid 16738612 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 10, 12, 10, 14, 16, 22, 42, 7, 8, 9, 23, 10, 24, 25, 14, 26, 27, 13, 16, 12, 15, 28, 29, 30, 31, 17, 32, 33, 18, 19, 34, 35, 36, 37, 20, 38, 21, 39, 22, 40, 22, 41 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 23, parity clockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 16, right 13, rtop 32, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { -1529, 10, -4 }, { -1923, 10, -3 }, { -53106, 10, -4 }, { -11056, 10, -4 }, { 45775, 10, -4 }, { -26879, 10, -4 }, { -22168, 10, -4 }, { -39166, 10, -4 }, { -15607, 10, -4 }, { -14376, 10, -4 }, { 20829, 10, -4 }, { 6835, 10, -4 }, { -12064, 10, -4 }, { -5209, 10, -3 }, { 27486, 10, -4 }, { -703, 10, -3 }, { -931, 10, -4 }, { 35204, 10, -4 }, { 25914, 10, -4 }, { 41351, 10, -4 }, { 32061, 10, -4 }, { 3978, 10, -3 }, { -30243, 10, -4 }, { -16097, 10, -4 }, { -30596, 10, -4 }, { -40875, 10, -4 }, { -37738, 10, -4 }, { 27043, 10, -4 }, { 20289, 10, -4 }, { 7233, 10, -4 }, { 2579, 10, -4 }, { -17722, 10, -4 }, { -61019, 10, -4 }, { 3429, 10, -4 }, { 818, 10, -3 }, { -3688, 10, -4 }, { 1146, 10, -4 }, { 36482, 10, -4 }, { 19921, 10, -4 }, { 47344, 10, -4 }, { 30747, 10, -4 }, { 43599, 10, -4 } }, y { { 18136, 10, -4 }, { 23652, 10, -4 }, { 7035, 10, -4 }, { -6435, 10, -4 }, { -23315, 10, -4 }, { -4603, 10, -4 }, { 7444, 10, -4 }, { -11365, 10, -4 }, { -14473, 10, -4 }, { 17294, 10, -4 }, { 27302, 10, -4 }, { 27412, 10, -4 }, { -25433, 10, -4 }, { -3719, 10, -4 }, { 13805, 10, -4 }, { -11912, 10, -4 }, { -35007, 10, -4 }, { 10784, 10, -4 }, { 4351, 10, -4 }, { -1689, 10, -4 }, { -8122, 10, -4 }, { -11142, 10, -4 }, { -868, 10, -4 }, { 4135, 10, -4 }, { 13011, 10, -4 }, { -21237, 10, -4 }, { -12748, 10, -4 }, { 34922, 10, -4 }, { 3005, 10, -3 }, { 24644, 10, -4 }, { 37473, 10, -4 }, { -27689, 10, -4 }, { -857, 10, -3 }, { -15313, 10, -4 }, { -31868, 10, -4 }, { -44906, 10, -4 }, { -36302, 10, -4 }, { 18061, 10, -4 }, { 657, 10, -3 }, { -3987, 10, -4 }, { -15405, 10, -4 }, { -28594, 10, -4 } }, z { { -5182, 10, -4 }, { 8575, 10, -4 }, { 653, 10, -4 }, { 24192, 10, -4 }, { 155, 10, -4 }, { -744, 10, -4 }, { -9101, 10, -4 }, { -7134, 10, -4 }, { 2004, 10, -4 }, { -695, 10, -4 }, { -4253, 10, -4 }, { 1799, 10, -4 }, { -4969, 10, -4 }, { -5146, 10, -4 }, { -3075, 10, -4 }, { 13995, 10, -4 }, { -2206, 10, -4 }, { 8145, 10, -4 }, { -1321, 10, -3 }, { 9229, 10, -4 }, { -12126, 10, -4 }, { -907, 10, -4 }, { 9029, 10, -4 }, { -1762, 10, -3 }, { -1336, 10, -3 }, { -2666, 10, -4 }, { -17912, 10, -4 }, { 604, 10, -4 }, { -14865, 10, -4 }, { 12405, 10, -4 }, { 889, 10, -4 }, { -13991, 10, -4 }, { -9456, 10, -4 }, { 13336, 10, -4 }, { -7381, 10, -4 }, { -601, 10, -3 }, { 8449, 10, -4 }, { 16115, 10, -4 }, { -22, 10, -1 }, { 17996, 10, -4 }, { -20084, 10, -4 }, { -772, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00FF693400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 400657, 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 { 35522, 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 { "10366900 7 17703230744965518464", "10616163 171 17833552671086574172", "12422481 6 18126877948552203385", "12553582 1 18268448990774497412", "12592029 89 18410299116504731667", "12633257 1 18338794623664238828", "12670545 2 18260258676808051282", "12788726 201 18059307529538489289", "14178342 30 18056481651642811868", "14251751 93 18334566911688966453", "14251757 17 18262783164433158277", "192875 21 18343302569714279134", "19591789 44 18337669823712297839", "19930381 70 18339077086288865799", "20715895 44 18341326717591848735", "20832881 197 18409168783980779281", "20905425 154 17834958572996954454", "21279426 13 18336540517875479277", "23559900 14 18340486772233712700", "3680242 22 18409451345441531355", "38695281 34 18342736296237133127", "59755656 215 18041832923346625461", "6138700 20 18335981952392674223", "9709674 26 18336828713837606852" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4234, 10, -1 }, { 908, 10, -2 }, { 342, 10, -2 }, { 127, 10, -2 }, { 288, 10, -2 }, { 53, 10, -2 }, { 47, 10, -2 }, { 133, 10, -2 }, { -87, 10, -2 }, { -96, 10, -2 }, { -13, 10, -2 }, { -15, 10, -2 }, { 16, 10, -2 }, { -9, 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 { 858212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2448, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 154, 176, 79, 68, 203, 88, 70, 175, 174, 101, 82, 209, 142, 129, 92, 222, 26, 225, 172, 32, 33, 143, 147, 187, 135, 96, 9, 153, 160, 119, 121, 41, 145, 148, 117, 201, 18, 44, 58, 7, 194, 165, 183, 122, 103, 141, 163, 140, 112, 65, 2, 102, 98, 78, 114, 69, 60, 57, 54, 177, 197, 71, 211, 159, 214, 51, 228, 195, 162, 181, 138, 42, 166, 151, 36, 17, 14, 205, 118, 67, 37, 110, 19, 104, 105, 63, 196, 4, 164, 46, 126, 86, 115, 22, 207, 210, 208, 150, 169, 173, 30, 81, 85, 87, 178, 200, 11, 29, 5, 220, 137, 136, 167, 131, 72, 28, 38, 62, 152, 90, 158, 53, 198, 186, 107, 226, 108, 47, 24, 94, 171, 91, 56, 120, 55, 64, 109, 206, 43, 223, 40, 170, 35, 125, 130, 218, 84, 10, 20, 193, 95, 12, 93, 227, 106, 157, 146, 219, 155, 73, 199, 39, 77, 15, 168, 83, 189, 161, 99, 21, 100, 133, 180, 27, 75, 184, 8, 190, 224, 127, 16, 74, 202, 149, 45, 116, 25, 124, 215, 13, 132, 113, 6, 50, 59, 49, 31, 216, 188, 182, 144, 3, 89, 179, 128, 52, 217, 212, 61, 213, 191, 111, 134, 97, 221, 192, 229, 185, 156, 139, 34, 23, 66, 76, 48, 204, 80, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.43", "10 0.66", "11 0.14", "12 0.28", "13 -0.29", "14 0.45", "15 -0.14", "16 0.5", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "3 -0.57", "32 0.15", "33 0.06", "34 0.06", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.45", "5 -0.53", "6 0.14", "7 0.06", "8 0.06", "9 -0.12" } }, { 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 { 1, 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 { "7", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "4 6 7 8 9 hydrophobe", "6 15 18 19 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }