PC-Compounds ::= { { id { id cid 42628504 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 16, 17, 17, 18, 19, 19, 21, 21, 22, 23, 23, 24 }, aid2 { 16, 20, 9, 11, 14, 15, 14, 32, 33, 22, 24, 20, 36, 37, 9, 10, 13, 15, 12, 25, 14, 16, 17, 20, 18, 26, 27, 19, 18, 28, 29, 21, 22, 23, 30, 31, 24, 34, 35 }, order { double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { -40288, 10, -4 }, { 33022, 10, -4 }, { -5874, 10, -4 }, { -9825, 10, -4 }, { -33249, 10, -4 }, { -3415, 10, -3 }, { 5263, 10, -3 }, { 17596, 10, -4 }, { 4408, 10, -4 }, { 22281, 10, -4 }, { -18167, 10, -4 }, { 34992, 10, -4 }, { 25619, 10, -4 }, { -20108, 10, -4 }, { 2468, 10, -4 }, { -29122, 10, -4 }, { 43016, 10, -4 }, { 38329, 10, -4 }, { -27536, 10, -4 }, { 39883, 10, -4 }, { -18443, 10, -4 }, { -35085, 10, -4 }, { -17192, 10, -4 }, { -25206, 10, -4 }, { 15988, 10, -4 }, { 22133, 10, -4 }, { 10639, 10, -4 }, { 52968, 10, -4 }, { 44566, 10, -4 }, { -12415, 10, -4 }, { -42329, 10, -4 }, { -40188, 10, -4 }, { -34214, 10, -4 }, { -10219, 10, -4 }, { -24627, 10, -4 }, { 58877, 10, -4 }, { 56301, 10, -4 } }, y { { 8335, 10, -4 }, { -22975, 10, -4 }, { 8367, 10, -4 }, { 33953, 10, -4 }, { 29981, 10, -4 }, { -32746, 10, -4 }, { -21346, 10, -4 }, { 11628, 10, -4 }, { 16692, 10, -4 }, { 58, 10, -4 }, { 13062, 10, -4 }, { -4827, 10, -4 }, { 18316, 10, -4 }, { 25628, 10, -4 }, { 29258, 10, -4 }, { 3925, 10, -4 }, { 1859, 10, -4 }, { 13431, 10, -4 }, { -10917, 10, -4 }, { -16893, 10, -4 }, { -16794, 10, -4 }, { -19259, 10, -4 }, { -30637, 10, -4 }, { -38098, 10, -4 }, { -5098, 10, -4 }, { 27323, 10, -4 }, { 36048, 10, -4 }, { -1352, 10, -4 }, { 18639, 10, -4 }, { -10901, 10, -4 }, { -15321, 10, -4 }, { 23092, 10, -4 }, { 39303, 10, -4 }, { -35441, 10, -4 }, { -48933, 10, -4 }, { -17003, 10, -4 }, { -29708, 10, -4 } }, z { { 5437, 10, -4 }, { -15111, 10, -4 }, { 2409, 10, -4 }, { -8381, 10, -4 }, { -8651, 10, -4 }, { 9728, 10, -4 }, { -3333, 10, -4 }, { 2971, 10, -4 }, { -166, 10, -4 }, { -3251, 10, -4 }, { -508, 10, -4 }, { -227, 10, -4 }, { 12216, 10, -4 }, { -5808, 10, -4 }, { -5465, 10, -4 }, { 2345, 10, -4 }, { 9019, 10, -4 }, { 1524, 10, -3 }, { 1713, 10, -4 }, { -6708, 10, -4 }, { -7011, 10, -4 }, { 9802, 10, -4 }, { -7377, 10, -4 }, { 1118, 10, -4 }, { -10478, 10, -4 }, { 17215, 10, -4 }, { -763, 10, -3 }, { 11847, 10, -4 }, { 22449, 10, -4 }, { -13858, 10, -4 }, { 16865, 10, -4 }, { -11274, 10, -4 }, { -12492, 10, -4 }, { -14145, 10, -4 }, { 1206, 10, -4 }, { 3336, 10, -4 }, { -777, 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 "028A759800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 919531, 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 { 50747, 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 { "107951 10 17170974543438703409", "11014199 57 18050006889385680371", "11370993 144 17988928846716363976", "11552529 35 17774439528494538435", "117890 22 18343306997946945334", "12363563 72 17970060265068680091", "12403259 327 16485582133276812667", "12422481 6 18195555734178129667", "12553582 1 18049445038927556103", "12633257 1 17988657250164271562", "12990986 174 18408602565620536394", "13140716 1 18341897398096259570", "13402501 40 18199190572783462558", "13583140 156 17202477986372777281", "13785724 45 18121523481402169459", "14251757 5 18267038167253901382", "14863182 85 17470170726663603044", "15422964 175 18194115441715250455", "15927050 60 17476357198153120205", "17627616 140 16823352788087825838", "17913733 40 17274240877957680650", "1813 80 17603865666980489117", "19141452 34 18411982481549275521", "20775530 9 18341617074250178346", "21133410 58 17689134035325583479", "21421861 104 17832441060889177707", "221490 88 18341895195484613122", "2255824 54 16966329470785502037", "23559900 14 18339637829388596044", "3298306 158 17762048844372278471", "340366 18 18041004985910038173", "56633871 153 18268440207909840443", "6371380 46 18055354634844129584", "6433294 58 18195526991914371850", "7097593 13 18053392277477047459", "9709674 26 18341322349293805356" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45727, 10, -2 }, { 886, 10, -2 }, { 475, 10, -2 }, { 112, 10, -2 }, { 59, 10, -1 }, { 77, 10, -2 }, { -1, 10, -1 }, { 547, 10, -2 }, { -158, 10, -2 }, { -347, 10, -2 }, { 117, 10, -2 }, { 47, 10, -2 }, { 8, 10, -2 }, { 22, 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 { 1012779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2417, 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 { 1, 99, 54, 71, 97, 10, 107, 78, 103, 102, 6, 104, 30, 96, 16, 14, 100, 65, 23, 67, 44, 39, 48, 63, 95, 31, 2, 4, 86, 33, 77, 105, 79, 89, 82, 43, 101, 68, 90, 41, 73, 60, 52, 106, 72, 91, 9, 32, 27, 88, 55, 76, 17, 87, 22, 8, 93, 70, 50, 37, 47, 84, 92, 24, 29, 45, 7, 94, 98, 40, 42, 15, 56, 85, 38, 51, 108, 5, 13, 66, 74, 58, 75, 3, 57, 36, 59, 34, 62, 64, 49, 80, 11, 25, 53, 35, 61, 46, 69, 18, 83, 19, 26, 28, 20, 81, 21, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 -0.15", "11 0.4", "12 0.09", "13 -0.15", "14 0.41", "15 0.16", "16 0.4", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 0.54", "21 -0.15", "22 0.16", "23 -0.15", "24 0.16", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "34 0.15", "35 0.15", "36 0.37", "37 0.37", "4 -0.62", "5 -0.9", "6 -0.62", "7 -0.8", "9 0.31" } }, { 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 { 4, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "3 4 5 14 cation", "6 3 4 9 11 14 15 rings", "6 6 19 21 22 23 24 rings", "6 8 10 12 13 17 18 rings" } } }, count { heavy-atom 24, 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 8 } } }