PC-Compounds ::= { { id { id cid 60854 }, 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 }, element { cl, s, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 21, 22, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 6, 22, 24, 8, 9, 12, 10, 11, 14, 14, 19, 24, 45, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 13, 37, 38, 15, 39, 40, 16, 18, 20, 22, 25, 18, 19, 21, 41, 23, 23, 24, 42, 43, 26, 44, 27, 46, 28, 47, 28, 48, 49 }, order { single, single, single, double, 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, double, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -37598, 10, -4 }, { 6915, 10, -3 }, { -81804, 10, -4 }, { 3209, 10, -4 }, { 31422, 10, -4 }, { 53471, 10, -4 }, { -72498, 10, -4 }, { 9204, 10, -4 }, { 10751, 10, -4 }, { 23741, 10, -4 }, { 25333, 10, -4 }, { -10826, 10, -4 }, { -18974, 10, -4 }, { 45379, 10, -4 }, { -33518, 10, -4 }, { 51589, 10, -4 }, { -50798, 10, -4 }, { -37478, 10, -4 }, { -5982, 10, -3 }, { -42622, 10, -4 }, { -57948, 10, -4 }, { 65482, 10, -4 }, { -56069, 10, -4 }, { -72361, 10, -4 }, { 46179, 10, -4 }, { 7415, 10, -3 }, { 54727, 10, -4 }, { 68527, 10, -4 }, { 4174, 10, -4 }, { 8744, 10, -4 }, { 1039, 10, -3 }, { 6324, 10, -4 }, { 27921, 10, -4 }, { 24001, 10, -4 }, { 25884, 10, -4 }, { 3075, 10, -3 }, { -11793, 10, -4 }, { -14985, 10, -4 }, { -15525, 10, -4 }, { -17751, 10, -4 }, { -30455, 10, -4 }, { -57632, 10, -4 }, { -54148, 10, -4 }, { -63318, 10, -4 }, { -80684, 10, -4 }, { 35465, 10, -4 }, { 84928, 10, -4 }, { 50534, 10, -4 }, { 75034, 10, -4 } }, y { { -32474, 10, -4 }, { -12788, 10, -4 }, { 25521, 10, -4 }, { -12915, 10, -4 }, { -8571, 10, -4 }, { -18078, 10, -4 }, { 4283, 10, -4 }, { -1382, 10, -4 }, { -15964, 10, -4 }, { -422, 10, -3 }, { -19298, 10, -4 }, { -10283, 10, -4 }, { -8016, 10, -4 }, { -756, 10, -3 }, { -551, 10, -3 }, { 5296, 10, -4 }, { 9989, 10, -4 }, { 7689, 10, -4 }, { -591, 10, -4 }, { -1614, 10, -3 }, { 22855, 10, -4 }, { 3881, 10, -4 }, { -1372, 10, -3 }, { 18213, 10, -4 }, { 1823, 10, -3 }, { 14831, 10, -4 }, { 29212, 10, -4 }, { 2751, 10, -3 }, { 918, 10, -4 }, { 7594, 10, -4 }, { -7501, 10, -4 }, { -24606, 10, -4 }, { 4589, 10, -4 }, { -12256, 10, -4 }, { -28752, 10, -4 }, { -20654, 10, -4 }, { -1636, 10, -4 }, { -18895, 10, -4 }, { 787, 10, -4 }, { -16343, 10, -4 }, { 15937, 10, -4 }, { 29474, 10, -4 }, { 2777, 10, -3 }, { -21765, 10, -4 }, { -1593, 10, -4 }, { 20011, 10, -4 }, { 13557, 10, -4 }, { 39162, 10, -4 }, { 36147, 10, -4 } }, z { { 7298, 10, -4 }, { -2655, 10, -4 }, { -699, 10, -3 }, { -968, 10, -4 }, { -1988, 10, -4 }, { -3286, 10, -4 }, { -3103, 10, -4 }, { 5852, 10, -4 }, { -1319, 10, -3 }, { 9717, 10, -4 }, { -9953, 10, -4 }, { -4126, 10, -4 }, { 8613, 10, -4 }, { -1897, 10, -4 }, { 5508, 10, -4 }, { -247, 10, -4 }, { 62, 10, -3 }, { 3458, 10, -4 }, { -135, 10, -4 }, { 4741, 10, -4 }, { -203, 10, -3 }, { -479, 10, -4 }, { 1868, 10, -4 }, { -4423, 10, -4 }, { 1453, 10, -4 }, { 915, 10, -4 }, { 2848, 10, -4 }, { 2579, 10, -4 }, { 15278, 10, -4 }, { -459, 10, -4 }, { -20182, 10, -4 }, { -18292, 10, -4 }, { 14647, 10, -4 }, { 17205, 10, -4 }, { -4403, 10, -4 }, { -19398, 10, -4 }, { -10835, 10, -4 }, { -951, 10, -3 }, { 14148, 10, -4 }, { 15637, 10, -4 }, { 401, 10, -3 }, { 6661, 10, -4 }, { -11022, 10, -4 }, { 1215, 10, -4 }, { -415, 10, -3 }, { 1349, 10, -4 }, { 709, 10, -4 }, { 4068, 10, -4 }, { 3657, 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 "0000EDB600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 76197, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45821, 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 { "10 15 18260270759031083619", "10066227 112 18413106169088855689", "10411042 1 17903080272871710867", "10554248 39 17560526109953783870", "10673678 19 18272937167590863996", "10835480 77 18412827975556719491", "11315181 36 17989209248726515659", "11409948 8 18261406547118622289", "11607047 74 11597992277969029339", "11719270 70 17988640762270839918", "11991303 11 17203604938525483063", "125118 31 18333734632773197748", "12522641 126 15482123665431134020", "12522641 24 17894904085004774218", "12838862 33 17775277301702257104", "13383665 225 17895492379744949196", "13673619 4 9007053569925520111", "13740195 50 18261683619548080657", "13878862 14 18272072908597055548", "13911987 19 17203330005501251383", "14251757 52 18408881837120515472", "14556957 393 16917079849374810569", "14933364 13 18409731776714620346", "15131766 46 18125152986776277996", "15152005 77 16413246106038472502", "15183329 4 18272373061700669712", "15320295 198 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17988655094064490607", "397830 11 18262811790142630218", "4073 2 18114749334170092458", "4144715 1 18263093248155736450", "4169191 19 18272658947761669969", "444735 82 18261960747221835036", "44880568 143 17916030058313095581", "504843 32 17703507800294749647", "5385378 56 16515680001129334882", "5937810 71 18129946664347884057", "6086070 43 16629955646096840394", "6328613 192 18412545414059070537", "636775 72 18335701599426346989", "99344 41 18409728487075672192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55615, 10, -2 }, { 2553, 10, -2 }, { 313, 10, -2 }, { 87, 10, -2 }, { 5, 10, 0 }, { 84, 10, -2 }, { 4, 10, -2 }, { 1627, 10, -2 }, { 182, 10, -2 }, { 41, 10, -2 }, { 6, 10, -2 }, { 1, 10, -1 }, { -24, 10, -2 }, { 224, 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 { 1200428, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3093, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 51, 5, 69, 107, 87, 29, 27, 89, 56, 19, 48, 96, 38, 76, 4, 66, 103, 57, 111, 85, 97, 100, 75, 42, 80, 52, 12, 30, 41, 63, 110, 58, 98, 24, 101, 93, 37, 72, 35, 109, 82, 28, 13, 40, 106, 10, 34, 113, 83, 15, 32, 74, 47, 78, 108, 84, 88, 73, 64, 1, 20, 46, 59, 91, 116, 21, 60, 62, 81, 44, 43, 31, 50, 102, 86, 22, 114, 79, 17, 14, 112, 9, 67, 11, 95, 92, 36, 2, 65, 115, 7, 33, 61, 104, 25, 39, 49, 94, 90, 71, 18, 8, 6, 55, 45, 68, 53, 23, 70, 54, 77, 99, 16, 105, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.37", "11 0.37", "12 0.27", "13 0.14", "14 0.37", "15 -0.14", "17 -0.14", "18 -0.15", "19 0.12", "2 0.18", "20 0.18", "21 0.2", "22 0.04", "23 -0.15", "24 0.57", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.81", "41 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.82", "6 -0.51", "7 -0.55", "8 0.27", "9 0.27" } }, { 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 { 56, 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 { "9", "1 3 acceptor", "1 4 cation", "1 7 donor", "3 5 6 14 cation", "5 2 6 14 16 22 rings", "5 7 17 19 21 24 rings", "6 15 17 18 19 20 23 rings", "6 16 22 25 26 27 28 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }