PC-Compounds ::= { { id { id cid 57475901 }, 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 }, element { s, f, f, f, o, o, o, n, n, 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 }, charge { { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 5, 6, 7, 19, 19, 19, 19, 12, 10, 12, 13, 12, 15, 16, 11, 20, 21, 14, 22, 23, 15, 24, 17, 25, 26, 27, 18, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -18275, 10, -4 }, { -299, 10, -2 }, { -19651, 10, -4 }, { -38604, 10, -4 }, { -4816, 10, -4 }, { -15542, 10, -4 }, { -25184, 10, -4 }, { 16673, 10, -4 }, { 11973, 10, -4 }, { 15592, 10, -4 }, { 23951, 10, -4 }, { 7396, 10, -4 }, { 27352, 10, -4 }, { 19685, 10, -4 }, { 24375, 10, -4 }, { 4944, 10, -4 }, { 28218, 10, -4 }, { -1267, 10, -4 }, { -26921, 10, -4 }, { 18986, 10, -4 }, { 5071, 10, -4 }, { 22873, 10, -4 }, { 34544, 10, -4 }, { 35666, 10, -4 }, { 20624, 10, -4 }, { 9156, 10, -4 }, { 29415, 10, -4 }, { 12024, 10, -4 }, { -2814, 10, -4 }, { 38764, 10, -4 }, { 27376, 10, -4 }, { 24975, 10, -4 }, { -7871, 10, -4 }, { -7054, 10, -4 }, { 6482, 10, -4 } }, y { { -3475, 10, -4 }, { 9025, 10, -4 }, { 21882, 10, -4 }, { 12493, 10, -4 }, { -1219, 10, -4 }, { -977, 10, -4 }, { -15371, 10, -4 }, { -1361, 10, -4 }, { -18853, 10, -4 }, { 12183, 10, -4 }, { 22686, 10, -4 }, { -6893, 10, -4 }, { -9924, 10, -4 }, { 23919, 10, -4 }, { -20999, 10, -4 }, { -28107, 10, -4 }, { 34052, 10, -4 }, { -39574, 10, -4 }, { 10514, 10, -4 }, { 11122, 10, -4 }, { 15152, 10, -4 }, { 32346, 10, -4 }, { 19901, 10, -4 }, { -6875, 10, -4 }, { 14292, 10, -4 }, { 26912, 10, -4 }, { -30222, 10, -4 }, { -32003, 10, -4 }, { -22704, 10, -4 }, { 31118, 10, -4 }, { 43979, 10, -4 }, { 34798, 10, -4 }, { -35861, 10, -4 }, { -46052, 10, -4 }, { -45641, 10, -4 } }, z { { -4759, 10, -4 }, { 1473, 10, -3 }, { 373, 10, -4 }, { -4972, 10, -4 }, { 3981, 10, -4 }, { -18769, 10, -4 }, { -207, 10, -4 }, { -747, 10, -3 }, { 4256, 10, -4 }, { -13994, 10, -4 }, { -6648, 10, -4 }, { 41, 10, -3 }, { -8682, 10, -4 }, { 7979, 10, -4 }, { -1256, 10, -4 }, { 1291, 10, -3 }, { 15439, 10, -4 }, { 5081, 10, -4 }, { 1596, 10, -4 }, { -24357, 10, -4 }, { -142, 10, -2 }, { -11712, 10, -4 }, { -714, 10, -3 }, { -14737, 10, -4 }, { 13113, 10, -4 }, { 8552, 10, -4 }, { 91, 10, -3 }, { 20313, 10, -4 }, { 18433, 10, -4 }, { 15363, 10, -4 }, { 10903, 10, -4 }, { 25866, 10, -4 }, { -2803, 10, -4 }, { 11731, 10, -4 }, { 286, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036D033D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 66175, 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 { 25387, 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 { "104564 63 17115230261403343078", "116883 192 16679498166960419199", "12035758 1 14305830546068618691", "12788726 201 16889759468221258080", "13132413 78 18195247707222886524", "13140716 1 18410014338339136657", "15852999 172 17901642063303680582", "16945 1 18190183382065758983", "18981168 100 18261383447407916861", "20510252 161 17329438749041095616", "20559304 39 18191871111055414615", "21041028 32 17256252540513457467", "21524375 3 18197499730343086164", "2255824 54 18334299716797545702", "2334 1 18263652920895636127", "23419403 2 14466534860900000238", "23557571 272 17545615903389265558", "23598294 1 17110436949368661912", "2748010 2 18187938321103272871", "305870 269 18337665420954315252", "3250762 1 18195539309838125362", "350125 39 18262532501230218442", "495365 180 18261381222831037869", "568465 68 17825414919304696330", "57003041 12 18198070372524854145", "7364860 26 18342174436450809708", "74978 22 18340486669027747583", "81228 2 17538579003022685066", "84936 182 18341896303027577960", "9981440 41 17626929126438895352" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34547, 10, -2 }, { 497, 10, -2 }, { 428, 10, -2 }, { 136, 10, -2 }, { 125, 10, -2 }, { 236, 10, -2 }, { 3, 10, -2 }, { -425, 10, -2 }, { -7, 10, -1 }, { -9, 10, -1 }, { -138, 10, -2 }, { 44, 10, -2 }, { -32, 10, -2 }, { 116, 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 { 681838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2095, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 53, 33, 59, 15, 35, 36, 29, 69, 62, 49, 39, 13, 47, 48, 32, 31, 41, 58, 44, 11, 75, 23, 42, 6, 24, 65, 43, 55, 30, 37, 5, 66, 18, 9, 50, 52, 25, 27, 54, 17, 68, 20, 38, 51, 70, 3, 12, 72, 57, 60, 63, 34, 76, 73, 46, 26, 19, 74, 10, 21, 67, 45, 61, 4, 2, 8, 40, 7, 16, 71, 56, 28, 22, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 1.38", "10 0.51", "12 0.9", "13 0.2", "15 0.2", "16 0.51", "19 1.13", "2 -0.34", "24 0.15", "27 0.15", "3 -0.34", "4 -0.34", "5 -0.28", "6 -0.65", "7 -0.65", "8 -0.76", "9 -0.76" } }, { 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 { "5", "1 17 hydrophobe", "1 6 acceptor", "1 7 acceptor", "3 8 9 12 cation", "5 8 9 12 13 15 rings" } } }, count { heavy-atom 19, 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 1 } } }