PC-Compounds ::= { { id { id cid 35021508 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 51, 52, 23, 49, 50, 25, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 10, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 18, bottom 15, below 42, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 39, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -25297, 10, -4 }, { -4691, 10, -4 }, { -56782, 10, -4 }, { 8313, 10, -3 }, { 70241, 10, -4 }, { -14405, 10, -4 }, { -28776, 10, -4 }, { -31659, 10, -4 }, { -25467, 10, -4 }, { -3083, 10, -4 }, { -13719, 10, -4 }, { 10172, 10, -4 }, { -31473, 10, -4 }, { 21425, 10, -4 }, { -40524, 10, -4 }, { 34997, 10, -4 }, { -43216, 10, -4 }, { -41425, 10, -4 }, { 46698, 10, -4 }, { -27511, 10, -4 }, { 60068, 10, -4 }, { -16247, 10, -4 }, { -229, 10, -3 }, { 71333, 10, -4 }, { 85, 10, -2 }, { -13788, 10, -4 }, { -35396, 10, -4 }, { -42388, 10, -4 }, { -22009, 10, -4 }, { -32258, 10, -4 }, { -5161, 10, -4 }, { -1943, 10, -4 }, { 12985, 10, -4 }, { 9165, 10, -4 }, { -25906, 10, -4 }, { 18809, 10, -4 }, { 22359, 10, -4 }, { -27408, 10, -4 }, { -46337, 10, -4 }, { 34049, 10, -4 }, { 37465, 10, -4 }, { -36984, 10, -4 }, { -43484, 10, -4 }, { -48983, 10, -4 }, { 47505, 10, -4 }, { 44474, 10, -4 }, { -27347, 10, -4 }, { -25605, 10, -4 }, { -16577, 10, -4 }, { -17839, 10, -4 }, { 62531, 10, -4 }, { 59401, 10, -4 }, { -57854, 10, -4 }, { -1569, 10, -4 }, { -557, 10, -4 }, { 8207, 10, -4 }, { 7239, 10, -4 }, { 18403, 10, -4 }, { 90484, 10, -4 } }, y { { -25935, 10, -4 }, { -39239, 10, -4 }, { 20528, 10, -4 }, { 4492, 10, -4 }, { 9806, 10, -4 }, { -17628, 10, -4 }, { -15305, 10, -4 }, { -27229, 10, -4 }, { -3913, 10, -3 }, { -11882, 10, -4 }, { -32789, 10, -4 }, { -12084, 10, -4 }, { -1891, 10, -4 }, { -596, 10, -3 }, { 675, 10, -3 }, { -596, 10, -3 }, { 20237, 10, -4 }, { 31742, 10, -4 }, { -15, 10, -3 }, { 32076, 10, -4 }, { -921, 10, -4 }, { 34528, 10, -4 }, { 34166, 10, -4 }, { 502, 10, -3 }, { 3676, 10, -3 }, { -14067, 10, -4 }, { -16587, 10, -4 }, { -28607, 10, -4 }, { -46983, 10, -4 }, { -43128, 10, -4 }, { -1447, 10, -4 }, { -17408, 10, -4 }, { -22321, 10, -4 }, { -6467, 10, -4 }, { 873, 10, -4 }, { 4361, 10, -4 }, { -11493, 10, -4 }, { -339, 10, -2 }, { 406, 10, -3 }, { -374, 10, -4 }, { -16286, 10, -4 }, { 21974, 10, -4 }, { 41274, 10, -4 }, { 30941, 10, -4 }, { -549, 10, -3 }, { 10303, 10, -4 }, { 40141, 10, -4 }, { 22812, 10, -4 }, { 26968, 10, -4 }, { 44245, 10, -4 }, { -1138, 10, -3 }, { 4595, 10, -4 }, { 135, 10, -2 }, { 41702, 10, -4 }, { 24383, 10, -4 }, { 2921, 10, -3 }, { 46618, 10, -4 }, { 36412, 10, -4 }, { 8357, 10, -4 } }, z { { -19888, 10, -4 }, { 12348, 10, -4 }, { -9647, 10, -4 }, { 3088, 10, -4 }, { -14837, 10, -4 }, { 7202, 10, -4 }, { 2048, 10, -4 }, { -7219, 10, -4 }, { 69, 10, -4 }, { -1206, 10, -4 }, { 7147, 10, -4 }, { 6401, 10, -4 }, { -3934, 10, -4 }, { -1964, 10, -4 }, { 889, 10, -4 }, { 5137, 10, -4 }, { -5171, 10, -4 }, { 4829, 10, -4 }, { -2851, 10, -4 }, { 11223, 10, -4 }, { 4512, 10, -4 }, { 1129, 10, -4 }, { 7368, 10, -4 }, { -3636, 10, -4 }, { -3038, 10, -4 }, { 17557, 10, -4 }, { 10764, 10, -4 }, { -8925, 10, -4 }, { -6696, 10, -4 }, { 7655, 10, -4 }, { -3803, 10, -4 }, { -10607, 10, -4 }, { 9057, 10, -4 }, { 15767, 10, -4 }, { -12854, 10, -4 }, { -46, 10, -2 }, { -11391, 10, -4 }, { -25052, 10, -4 }, { 9679, 10, -4 }, { 14536, 10, -4 }, { 7922, 10, -4 }, { -14008, 10, -4 }, { -207, 10, -4 }, { 12756, 10, -4 }, { -12404, 10, -4 }, { -5345, 10, -4 }, { 18661, 10, -4 }, { 16764, 10, -4 }, { -6789, 10, -4 }, { -3708, 10, -4 }, { 6641, 10, -4 }, { 13954, 10, -4 }, { -16286, 10, -4 }, { 15292, 10, -4 }, { 12003, 10, -4 }, { -10959, 10, -4 }, { -7629, 10, -4 }, { 1611, 10, -4 }, { -2129, 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 "021662C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 235782, 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 { 66031, 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 { "10291535 26 18412266146458192627", "10411042 1 17978229684299468243", "10429389 16 17771926947663560412", "10454371 7 18342184362853986604", "1100329 8 18410854391399061241", "11135609 187 18192707840090980721", "12107183 9 18117547432786959434", "12712778 12 18410019848756349548", "13911987 19 18263911156358709709", "14251757 5 18408605889771917960", "14647877 51 18198619037512748168", "14765038 42 17986123915551049089", "14790565 3 18049443638953028738", "14931854 50 18270108003666092837", "15876981 60 18336830908750265332", "18336668 15 18114185249949724493", "19930381 70 16897360417820882771", "20101258 96 18194407920794397363", "20765182 5 18410013221743234700", "23559900 14 17907289202169014162", "397830 11 11170205306567407142", "484989 97 18263635334017577999", "5171179 24 17985538086216859160", "531348 171 18202283585398618822", "53794403 172 17042042365492387541", "59567204 34 18411420614128462408", "6299153 45 18116710717470219090", "6327066 14 18261667061562930909" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1506, 10, -2 }, { 588, 10, -2 }, { 109, 10, -2 }, { 414, 10, -1 }, { 4, 10, -1 }, { -21, 10, -2 }, { 698, 10, -2 }, { -337, 10, -2 }, { -849, 10, -2 }, { 9, 10, -1 }, { -2, 10, -1 }, { -28, 10, -2 }, { -98, 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 { 945522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2917, 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, 10, 15, 44, 111, 135, 8, 22, 108, 101, 71, 122, 129, 65, 74, 54, 109, 119, 100, 34, 13, 37, 116, 90, 42, 132, 125, 93, 87, 4, 103, 133, 45, 105, 112, 6, 39, 12, 49, 76, 106, 31, 50, 96, 97, 120, 55, 7, 66, 60, 47, 38, 84, 30, 123, 25, 21, 94, 70, 16, 115, 121, 24, 57, 52, 118, 69, 80, 29, 48, 89, 114, 107, 134, 83, 86, 92, 58, 117, 46, 82, 18, 40, 35, 41, 110, 128, 56, 33, 77, 20, 127, 53, 51, 131, 61, 64, 95, 14, 104, 130, 85, 63, 17, 43, 67, 91, 62, 113, 19, 32, 59, 28, 81, 124, 27, 3, 68, 78, 79, 72, 126, 9, 2, 75, 98, 26, 73, 102, 36, 23, 88, 99, 5, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "11 0.45", "13 -0.29", "15 -0.29", "17 0.42", "2 -0.57", "21 0.06", "24 0.66", "3 -0.68", "35 0.15", "38 0.4", "39 0.15", "4 -0.65", "5 -0.57", "53 0.4", "59 0.5", "6 0.06", "7 0.14", "8 0.28", "9 0.06" } }, { 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 { 138, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }