PC-Compound ::= { id { id cid 7187728 }, 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 }, element { o, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 25, 28, 19, 10, 12, 31, 9, 19, 32, 8, 11, 8, 9, 13, 12, 14, 11, 15, 16, 17, 30, 20, 33, 21, 34, 22, 35, 20, 36, 19, 23, 24, 37, 22, 38, 39, 26, 40, 27, 41, 26, 27, 42, 43, 29, 44, 45, 46, 47, 48 }, order { double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, 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, 44, 45, 46, 47, 48 }, conformers { { x { { -24638, 10, -4 }, { 57049, 10, -4 }, { 9233, 10, -4 }, { -19772, 10, -4 }, { -2874, 10, -4 }, { -23225, 10, -4 }, { -26676, 10, -4 }, { -24141, 10, -4 }, { -16188, 10, -4 }, { -18626, 10, -4 }, { -20502, 10, -4 }, { -228, 10, -2 }, { -39882, 10, -4 }, { -18914, 10, -4 }, { -15787, 10, -4 }, { -19496, 10, -4 }, { -42606, 10, -4 }, { 21507, 10, -4 }, { 868, 10, -3 }, { -32123, 10, -4 }, { -14808, 10, -4 }, { -16666, 10, -4 }, { 32726, 10, -4 }, { 21774, 10, -4 }, { 45307, 10, -4 }, { 44764, 10, -4 }, { 33812, 10, -4 }, { 56239, 10, -4 }, { 68632, 10, -4 }, { -48135, 10, -4 }, { -18609, 10, -4 }, { -1712, 10, -4 }, { -11438, 10, -4 }, { -14354, 10, -4 }, { -20891, 10, -4 }, { -52892, 10, -4 }, { -34262, 10, -4 }, { -12607, 10, -4 }, { -159, 10, -2 }, { 32464, 10, -4 }, { 13198, 10, -4 }, { 53683, 10, -4 }, { 33891, 10, -4 }, { 47559, 10, -4 }, { 55609, 10, -4 }, { 68396, 10, -4 }, { 77651, 10, -4 }, { 69476, 10, -4 } }, y { { 35, 10, -4 }, { -2648, 10, -4 }, { 37411, 10, -4 }, { -20724, 10, -4 }, { 17461, 10, -4 }, { -952, 10, -3 }, { 12594, 10, -4 }, { -1855, 10, -4 }, { 21684, 10, -4 }, { -28873, 10, -4 }, { -23174, 10, -4 }, { -7322, 10, -4 }, { 17024, 10, -4 }, { 35236, 10, -4 }, { -4247, 10, -3 }, { -31344, 10, -4 }, { 30575, 10, -4 }, { 17873, 10, -4 }, { 25277, 10, -4 }, { 39682, 10, -4 }, { -50507, 10, -4 }, { -44954, 10, -4 }, { 22893, 10, -4 }, { 6226, 10, -4 }, { 414, 10, -3 }, { 15946, 10, -4 }, { -72, 10, -3 }, { -16809, 10, -4 }, { -23137, 10, -4 }, { 10022, 10, -4 }, { -24928, 10, -4 }, { 7418, 10, -4 }, { 42951, 10, -4 }, { -46871, 10, -4 }, { -27149, 10, -4 }, { 34037, 10, -4 }, { 50231, 10, -4 }, { -61094, 10, -4 }, { -51218, 10, -4 }, { 32033, 10, -4 }, { 2337, 10, -4 }, { 1977, 10, -3 }, { -9671, 10, -4 }, { -21001, 10, -4 }, { -19235, 10, -4 }, { -34015, 10, -4 }, { -19289, 10, -4 }, { -20685, 10, -4 } }, z { { -25357, 10, -4 }, { -2465, 10, -4 }, { 396, 10, -3 }, { -16666, 10, -4 }, { 1142, 10, -4 }, { 8797, 10, -4 }, { 369, 10, -4 }, { -1643, 10, -4 }, { 1673, 10, -4 }, { -5377, 10, -4 }, { 7213, 10, -4 }, { -15766, 10, -4 }, { 929, 10, -4 }, { 3543, 10, -4 }, { -6807, 10, -4 }, { 18519, 10, -4 }, { 28, 10, -2 }, { 1005, 10, -4 }, { 2274, 10, -4 }, { 4107, 10, -4 }, { 4535, 10, -4 }, { 17189, 10, -4 }, { 726, 10, -3 }, { -6375, 10, -4 }, { -1327, 10, -4 }, { 608, 10, -3 }, { -7555, 10, -4 }, { -401, 10, -3 }, { 1955, 10, -4 }, { -85, 10, -4 }, { -2584, 10, -3 }, { 258, 10, -4 }, { 4643, 10, -4 }, { -16637, 10, -4 }, { 28453, 10, -4 }, { 3236, 10, -4 }, { 5562, 10, -4 }, { 352, 10, -3 }, { 26029, 10, -4 }, { 13116, 10, -4 }, { -11767, 10, -4 }, { 10969, 10, -4 }, { -13705, 10, -4 }, { 1234, 10, -4 }, { -14675, 10, -4 }, { 847, 10, -4 }, { -2919, 10, -4 }, { 12594, 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 "006DAD1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 102459, 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 { 50779, 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 { "10653451 467 18189621725927005811", "107951 10 18338805502895527333", "10928967 22 17693390236314308950", "10940486 97 18261406550427646020", "11227688 84 17693936701987634268", "12107183 9 17619087448528884459", "12156800 1 16304074586127840739", "12553582 1 17475523149404500181", "138480 1 17113821787081859169", "14659021 117 18339907312362624048", "14725015 67 18412262831333906939", "14866123 147 18411984641907223811", "15320294 125 17824815643177755658", "15322534 239 18338797784744772926", "15439362 3 17471010277223130925", "15927050 60 18124314905391178253", "15961568 22 16680904442317131115", "16719943 64 18265900151059446674", "17627616 140 17472425348365318306", "17859628 97 18194683665999566729", "19315092 285 15693764535071209239", "20775530 9 17756706695399011074", "21133410 171 17403677598303863846", "21133410 230 17614614364274613819", "21133410 38 15097362129781778498", "21133665 82 18053951650213380574", "21716022 299 16825792853576540247", "23559900 14 18341888585509872192", "23728640 28 18411703179694095713", "24771293 8 14812745018841382624", "3298306 158 17906172850027107621", "3383291 50 18411416189905868467", "3411729 13 17621890790667757857", "3737641 26 17690578793323639276", "4015057 19 17774702221796431512", "404807 14 18123472936645198355", "4073 2 18411134767254651464", "445580 42 18408042918317377170", "4616759 239 18131058339259063968", "463206 1 18409448051749994754", "469060 322 16906631448068622478", "5265222 85 18192164698230998676", "5309563 4 17474953602149054130", "5385378 56 17835249943937771329", "613672 6 17763445606355031666", "9709674 26 18342172331938472776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56426, 10, -2 }, { 1061, 10, -2 }, { 705, 10, -2 }, { 134, 10, -2 }, { 2276, 10, -2 }, { 572, 10, -2 }, { 34, 10, -2 }, { -28, 10, -2 }, { 12, 10, -2 }, { -677, 10, -2 }, { -237, 10, -2 }, { -106, 10, -2 }, { 114, 10, -2 }, { 51, 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 { 1243392, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3012, 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, 19, 8, 12, 16, 18, 2, 17, 5, 3, 9, 11, 10, 15, 4, 14, 7, 13, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.57", "10 0.12", "11 0.18", "12 0.63", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 0.54", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.57", "30 0.15", "31 0.37", "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 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.55", "6 -0.63", "7 0.09", "8 0.36", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 10 11 15 16 21 22 rings", "6 18 23 24 25 26 27 rings", "6 4 6 8 10 11 12 rings", "6 7 9 13 14 17 20 rings" } } }, count { heavy-atom 29, 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 } }