PC-Compounds ::= { { id { id cid 38614359 }, 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 }, element { s, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 17, 26, 22, 10, 16, 14, 8, 14, 32, 17, 25, 9, 10, 11, 9, 12, 27, 28, 29, 13, 30, 13, 31, 33, 15, 17, 18, 19, 20, 21, 34, 22, 35, 23, 36, 25, 37, 24, 24, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 49993, 10, -4 }, { -68904, 10, -4 }, { -33973, 10, -4 }, { 36752, 10, -4 }, { 19006, 10, -4 }, { 59432, 10, -4 }, { -16072, 10, -4 }, { 7799, 10, -4 }, { -4873, 10, -4 }, { -29627, 10, -4 }, { -14601, 10, -4 }, { 9272, 10, -4 }, { -1929, 10, -4 }, { 32397, 10, -4 }, { 42179, 10, -4 }, { -46486, 10, -4 }, { 50483, 10, -4 }, { 43119, 10, -4 }, { -51425, 10, -4 }, { -54286, 10, -4 }, { 52206, 10, -4 }, { -64164, 10, -4 }, { -67025, 10, -4 }, { -71964, 10, -4 }, { 60062, 10, -4 }, { 62629, 10, -4 }, { -6052, 10, -4 }, { -28982, 10, -4 }, { -3652, 10, -3 }, { -23231, 10, -4 }, { 18724, 10, -4 }, { 17095, 10, -4 }, { -796, 10, -4 }, { 36891, 10, -4 }, { -45396, 10, -4 }, { -51098, 10, -4 }, { 53121, 10, -4 }, { -73104, 10, -4 }, { -81882, 10, -4 }, { 67307, 10, -4 }, { 63323, 10, -4 }, { 59939, 10, -4 }, { 7242, 10, -3 } }, y { { 6121, 10, -4 }, { 2838, 10, -3 }, { -1857, 10, -4 }, { -18064, 10, -4 }, { -5449, 10, -4 }, { 18374, 10, -4 }, { -16826, 10, -4 }, { -13305, 10, -4 }, { -8966, 10, -4 }, { -12189, 10, -4 }, { -29023, 10, -4 }, { -25503, 10, -4 }, { -3336, 10, -3 }, { -8155, 10, -4 }, { 2098, 10, -4 }, { 3261, 10, -4 }, { 9048, 10, -4 }, { 4898, 10, -4 }, { 13418, 10, -4 }, { -1686, 10, -4 }, { 14428, 10, -4 }, { 18628, 10, -4 }, { 3524, 10, -4 }, { 1368, 10, -3 }, { 20828, 10, -4 }, { 17696, 10, -4 }, { 545, 10, -4 }, { -8535, 10, -4 }, { -20727, 10, -4 }, { -35248, 10, -4 }, { -29548, 10, -4 }, { 3305, 10, -4 }, { -42857, 10, -4 }, { -29, 10, -3 }, { 17311, 10, -4 }, { -9516, 10, -4 }, { 16764, 10, -4 }, { -311, 10, -4 }, { 1774, 10, -3 }, { 2834, 10, -3 }, { 1687, 10, -3 }, { 28005, 10, -4 }, { 15283, 10, -4 } }, z { { 21208, 10, -4 }, { 13995, 10, -4 }, { 2441, 10, -4 }, { 5175, 10, -4 }, { -3705, 10, -4 }, { -401, 10, -4 }, { -2163, 10, -4 }, { -986, 10, -4 }, { -4878, 10, -4 }, { -6314, 10, -4 }, { 4443, 10, -4 }, { 5619, 10, -4 }, { 8334, 10, -4 }, { -589, 10, -4 }, { -5081, 10, -4 }, { 212, 10, -4 }, { 3563, 10, -4 }, { -18669, 10, -4 }, { 8399, 10, -4 }, { -10241, 10, -4 }, { -23133, 10, -4 }, { 6132, 10, -4 }, { -12507, 10, -4 }, { -4319, 10, -4 }, { -13682, 10, -4 }, { 27145, 10, -4 }, { -10024, 10, -4 }, { -16652, 10, -4 }, { -594, 10, -3 }, { 6654, 10, -4 }, { 8951, 10, -4 }, { -8535, 10, -4 }, { 13484, 10, -4 }, { -25908, 10, -4 }, { 16556, 10, -4 }, { -1703, 10, -3 }, { -33678, 10, -4 }, { -2065, 10, -3 }, { -6082, 10, -4 }, { -16647, 10, -4 }, { 38028, 10, -4 }, { 24677, 10, -4 }, { 22915, 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 "024D355700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 85711, 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 { 40597, 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 17168148948926458511", "10319688 45 17686350063336084355", "10319926 262 13767917988809430751", "10554248 39 18198893722267035375", "10753850 27 10519984846762885527", "10883706 89 16445013220549404513", "10981352 41 11746940905541995489", "11475781 23 17775564252060363928", "11963148 33 9655313509454701204", "1200032 147 17531824532095885980", "12342043 65 13118542023783029274", "12390115 104 18335997448988352831", "12596602 18 16877662387520150561", "12760667 363 10807939254201952711", "13885169 86 18187657932969689781", "14251764 75 18260272966264666670", "14347332 77 11023840456442866282", "14565420 104 18040719117608940963", "14849402 71 18116998767230236418", "15183329 4 16271935887006961367", "15238133 3 18336541724971993432", "15348495 7 15430044287542441477", "15475509 35 13984928599157931576", "15519825 34 15141823850461979225", "16096371 109 17458617865879810314", "18222031 100 9727631708863876999", "20691028 202 18411139108849318017", "20775438 99 11095007424777143100", "21298829 104 18409453578846098709", "21421861 104 17241032276740223642", "21424621 283 18342735226025222755", "21585481 104 15554181289444142097", "21774942 28 17846497011449041856", "21781055 127 18411141299857158474", "23929065 36 18052523663196841435", "249057 25 17702668726761602763", "270888 7 18335424585917557534", "2748736 6 18335135397501472933", "2838139 119 18131346389044544603", "312425 54 14923943465948631577", "3472631 163 18411143566750824934", "34797466 226 16558747953288429583", "3680242 22 17676199195983207364", "3918712 181 18410849971345710665", "397830 11 16733562592928544555", "44249763 50 17488447736774140198", "465052 167 9367343747369316042", "5104073 3 17313942069214117114", "5372103 7 16127509645216274512", "543368 44 18341611496015659973", "54583773 228 18341610384147300725", "5718773 13 10591776346255198100", "59682541 52 15985108487650301788", "6712543 237 14707209924847673121", "7970288 3 10087639269555860197" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50994, 10, -2 }, { 2132, 10, -2 }, { 312, 10, -2 }, { 186, 10, -2 }, { 1597, 10, -2 }, { 162, 10, -2 }, { 42, 10, -2 }, { -2171, 10, -2 }, { 124, 10, -2 }, { 102, 10, -2 }, { 9, 10, -1 }, { -374, 10, -2 }, { -129, 10, -2 }, { -15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1087388, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2864, 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, 71, 95, 98, 20, 24, 84, 112, 61, 29, 90, 86, 113, 37, 48, 55, 41, 49, 87, 78, 82, 31, 40, 44, 106, 54, 100, 38, 70, 77, 58, 21, 46, 97, 57, 22, 94, 80, 105, 15, 93, 69, 85, 74, 13, 52, 43, 110, 63, 3, 23, 16, 104, 60, 36, 34, 50, 76, 107, 102, 89, 33, 92, 103, 83, 67, 109, 14, 59, 45, 79, 101, 2, 96, 11, 68, 35, 12, 39, 53, 62, 111, 42, 88, 66, 91, 17, 25, 75, 99, 9, 27, 47, 108, 72, 51, 81, 4, 32, 30, 56, 8, 6, 64, 28, 18, 7, 19, 10, 26, 73, 5, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.33", "10 0.42", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.54", "15 0.09", "16 0.08", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "25 0.16", "26 0.23", "27 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.55", "6 -0.62", "7 -0.14", "8 0.12", "9 -0.15" } }, { 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 { 7, 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 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 16 19 20 22 23 24 rings", "6 6 15 17 18 21 25 rings", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 26, 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 } } }