PC-Compounds ::= { { id { id cid 49786230 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 10, 11, 14, 20, 12, 9, 12, 37, 23, 25, 7, 8, 9, 26, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 35, 36, 13, 14, 17, 15, 16, 18, 20, 21, 19, 38, 19, 39, 40, 41, 22, 23, 24, 42, 43, 25, 44, 45 }, order { single, single, 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, double, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, 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 }, conformers { { x { { -56103, 10, -4 }, { 1141, 10, -4 }, { -25398, 10, -4 }, { -22726, 10, -4 }, { 54612, 10, -4 }, { -4256, 10, -3 }, { -57596, 10, -4 }, { -35458, 10, -4 }, { -3663, 10, -3 }, { -63163, 10, -4 }, { -42264, 10, -4 }, { -18133, 10, -4 }, { -3394, 10, -4 }, { 5068, 10, -4 }, { 18908, 10, -4 }, { 23561, 10, -4 }, { 273, 10, -3 }, { 24853, 10, -4 }, { 16598, 10, -4 }, { 12409, 10, -4 }, { 36847, 10, -4 }, { 44808, 10, -4 }, { 42169, 10, -4 }, { 57666, 10, -4 }, { 62056, 10, -4 }, { -41156, 10, -4 }, { -6294, 10, -3 }, { -59283, 10, -4 }, { -35811, 10, -4 }, { -2492, 10, -3 }, { -41957, 10, -4 }, { -37482, 10, -4 }, { -73691, 10, -4 }, { -62623, 10, -4 }, { -41228, 10, -4 }, { -37645, 10, -4 }, { -16054, 10, -4 }, { -3277, 10, -4 }, { 35613, 10, -4 }, { 21073, 10, -4 }, { 10813, 10, -4 }, { 41153, 10, -4 }, { 36518, 10, -4 }, { 64047, 10, -4 }, { 72004, 10, -4 } }, y { { -27486, 10, -4 }, { -336, 10, -3 }, { 27494, 10, -4 }, { 89, 10, -2 }, { -2063, 10, -3 }, { -2824, 10, -4 }, { -4805, 10, -4 }, { -16408, 10, -4 }, { 6545, 10, -4 }, { -15138, 10, -4 }, { -26089, 10, -4 }, { 19353, 10, -4 }, { 20602, 10, -4 }, { 9548, 10, -4 }, { 10234, 10, -4 }, { -312, 10, -3 }, { 33004, 10, -4 }, { 22807, 10, -4 }, { 34114, 10, -4 }, { -1095, 10, -3 }, { -8462, 10, -4 }, { -6892, 10, -4 }, { -1535, 10, -3 }, { -12183, 10, -4 }, { -18905, 10, -4 }, { 1666, 10, -4 }, { 4689, 10, -4 }, { -8315, 10, -4 }, { -20621, 10, -4 }, { -15399, 10, -4 }, { 16122, 10, -4 }, { 2255, 10, -4 }, { -1709, 10, -3 }, { -11573, 10, -4 }, { -22783, 10, -4 }, { -35981, 10, -4 }, { 2719, 10, -4 }, { 42056, 10, -4 }, { 23863, 10, -4 }, { 43896, 10, -4 }, { -21548, 10, -4 }, { -1605, 10, -4 }, { -16903, 10, -4 }, { -11086, 10, -4 }, { -2322, 10, -3 } }, z { { 5131, 10, -4 }, { -2439, 10, -4 }, { 4409, 10, -4 }, { -9214, 10, -4 }, { -11074, 10, -4 }, { -1211, 10, -4 }, { -3439, 10, -4 }, { -1282, 10, -4 }, { -11697, 10, -4 }, { 6282, 10, -4 }, { 832, 10, -3 }, { -1232, 10, -4 }, { 142, 10, -4 }, { -521, 10, -4 }, { 71, 10, -3 }, { -554, 10, -4 }, { 2179, 10, -4 }, { 2754, 10, -4 }, { 3464, 10, -4 }, { -2442, 10, -4 }, { -82, 10, -4 }, { 11209, 10, -4 }, { -10863, 10, -4 }, { 11371, 10, -4 }, { 79, 10, -4 }, { 8724, 10, -4 }, { -2277, 10, -4 }, { -137, 10, -2 }, { -1141, 10, -3 }, { 1519, 10, -4 }, { -11689, 10, -4 }, { -21743, 10, -4 }, { 4006, 10, -4 }, { 16636, 10, -4 }, { 18723, 10, -4 }, { 7523, 10, -4 }, { -1373, 10, -3 }, { 2759, 10, -4 }, { 3762, 10, -4 }, { 5029, 10, -4 }, { -3864, 10, -4 }, { 19977, 10, -4 }, { -20011, 10, -4 }, { 20065, 10, -4 }, { -298, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7AD7600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 555047, 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 { 45776, 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 { "10050765 1 18410012143585539625", "10076449 9 17560809802025195094", "10411042 1 18411702075713401164", "11135609 12 18410285943186011304", "11135926 11 18051962907945178716", "11963148 33 18047464818787131522", "12107183 9 18270413698490529777", "12166972 35 17822014198812429300", "12293681 25 17606131816359227129", "12422481 6 17346600759365840870", "12760667 363 18412541012287083359", "13009979 54 18059582360163902424", "13402501 40 18410013234612409663", "13540713 4 18337089242623532973", "13673619 4 18113902671914770789", "13740256 8 18409448076702250732", "14347424 109 18271815678837110881", "14420673 8 18335144198528019323", "14866123 147 18267871593173610889", "15042514 8 18268147561558733278", "15475509 84 17846228760745734105", "15927050 60 17765153161330509348", "17138139 8 17676201386084564042", "17492 89 18122345954833436435", "17686467 74 18339351986930759992", "193927 3 18342176652469318236", "19611394 137 18409724102415243218", "20028762 73 18272929457692850495", "20567600 70 18335978740147163418", "21033648 29 17345451735460805402", "21267235 1 18413109433791449902", "221490 88 18410291440754653925", "2260408 40 16988299598287743382", "23559900 14 18335975463293247309", "249999 5 18197494245717965304", "2838139 119 9079117726388327907", "3004659 81 18113056047265317199", "329604 57 18335708238811887550", "335352 9 18410853218968032837", "3421961 26 18340486780507246457", "437815 12 18412261744860304799", "5104073 3 18272087201536223137", "5486654 36 18410301276783727953", "59755656 215 18335417924682471663", "636775 8 18340213978135623926", "6371380 46 18335413527400416381", "7495541 125 18335139821038018166", "7970288 3 18337952290347016546", "8863177 126 18188214333277585891", "9709674 26 18116995705519024915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48692, 10, -2 }, { 1476, 10, -2 }, { 376, 10, -2 }, { 96, 10, -2 }, { 41, 10, -1 }, { 237, 10, -2 }, { 4, 10, -2 }, { -1573, 10, -2 }, { -134, 10, -2 }, { 39, 10, -2 }, { -57, 10, -2 }, { -39, 10, -2 }, { -29, 10, -2 }, { 139, 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 { 1067242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2622, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 56, 94, 43, 18, 81, 17, 98, 6, 74, 89, 72, 55, 67, 21, 27, 45, 96, 77, 16, 14, 93, 95, 65, 66, 42, 83, 58, 60, 73, 13, 10, 15, 37, 80, 82, 44, 26, 47, 90, 85, 11, 63, 71, 53, 51, 23, 92, 79, 86, 24, 40, 7, 41, 61, 12, 3, 36, 32, 4, 75, 30, 8, 46, 31, 9, 49, 69, 76, 62, 78, 84, 19, 33, 29, 50, 35, 59, 5, 88, 97, 48, 91, 39, 38, 20, 25, 54, 70, 2, 22, 57, 68, 64, 28, 52, 87 } } } } }, 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 -0.56", "10 0.28", "11 0.28", "12 0.54", "13 0.09", "14 0.14", "16 -0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.01", "21 0.05", "22 -0.15", "23 0.16", "24 -0.15", "25 0.16", "3 -0.57", "37 0.37", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.62", "9 0.3" } }, { 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 { 62, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 2 14 15 16 20 rings", "6 1 6 7 8 10 11 rings", "6 13 14 15 17 18 19 rings", "6 5 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 2 } } }