PC-Compound ::= { id { id cid 3272069 }, 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 }, element { cl, cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 15, 19, 12, 31, 12, 13, 8, 13, 27, 8, 9, 10, 20, 12, 21, 11, 22, 23, 24, 25, 26, 28, 29, 30, 14, 15, 16, 17, 18, 32, 19, 33, 19, 34 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 12, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { -21732, 10, -4 }, { -55978, 10, -4 }, { 17527, 10, -4 }, { 37897, 10, -4 }, { 25, 10, -3 }, { 886, 10, -3 }, { 32243, 10, -4 }, { 22673, 10, -4 }, { 28162, 10, -4 }, { 33185, 10, -4 }, { 37537, 10, -4 }, { 26917, 10, -4 }, { -1562, 10, -4 }, { -15065, 10, -4 }, { -24823, 10, -4 }, { -1778, 10, -3 }, { -3751, 10, -3 }, { -30467, 10, -4 }, { -40333, 10, -4 }, { 42308, 10, -4 }, { 23477, 10, -4 }, { 27968, 10, -4 }, { 18025, 10, -4 }, { 2381, 10, -3 }, { 35573, 10, -4 }, { 41141, 10, -4 }, { 666, 10, -3 }, { 47933, 10, -4 }, { 34904, 10, -4 }, { 36818, 10, -4 }, { 20649, 10, -4 }, { -10226, 10, -4 }, { -45219, 10, -4 }, { -32528, 10, -4 } }, y { { -27145, 10, -4 }, { 1345, 10, -3 }, { -22226, 10, -4 }, { -21427, 10, -4 }, { -12407, 10, -4 }, { -83, 10, -4 }, { 8408, 10, -4 }, { -3046, 10, -4 }, { 216, 10, -2 }, { 10044, 10, -4 }, { 33215, 10, -4 }, { -16339, 10, -4 }, { -5117, 10, -4 }, { -908, 10, -4 }, { -10152, 10, -4 }, { 12718, 10, -4 }, { -5705, 10, -4 }, { 17166, 10, -4 }, { 7954, 10, -4 }, { 5733, 10, -4 }, { -4469, 10, -4 }, { 20017, 10, -4 }, { 24548, 10, -4 }, { 138, 10, -2 }, { 579, 10, -4 }, { 1705, 10, -3 }, { 5393, 10, -4 }, { 30552, 10, -4 }, { 4184, 10, -3 }, { 36382, 10, -4 }, { -30762, 10, -4 }, { 20023, 10, -4 }, { -12874, 10, -4 }, { 27838, 10, -4 } }, z { { -618, 10, -4 }, { 8006, 10, -4 }, { 10824, 10, -4 }, { 1033, 10, -4 }, { -17731, 10, -4 }, { -246, 10, -4 }, { 1044, 10, -4 }, { -308, 10, -3 }, { -5866, 10, -4 }, { 16276, 10, -4 }, { -2854, 10, -4 }, { 3032, 10, -4 }, { -7984, 10, -4 }, { -3994, 10, -4 }, { -505, 10, -4 }, { -3831, 10, -4 }, { 321, 10, -3 }, { -117, 10, -4 }, { 3403, 10, -4 }, { -2465, 10, -4 }, { -13941, 10, -4 }, { -1672, 10, -3 }, { -2908, 10, -4 }, { 205, 10, -2 }, { 21224, 10, -4 }, { 19002, 10, -4 }, { 8024, 10, -4 }, { -5006, 10, -4 }, { -9066, 10, -4 }, { 7591, 10, -4 }, { 14513, 10, -4 }, { -6607, 10, -4 }, { 5962, 10, -4 }, { -23, 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 "0031ED8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 41086, 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 { 40657, 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 { "10366900 7 18053659458538716731", "10465860 228 18410572907674036904", "10616163 171 18338800151055462166", "12251169 10 18337389344571913887", "12403260 363 18270111302311238869", "12553582 1 18046612426898406634", "12633257 1 18186789301450669248", "12788726 201 17489320637496448225", "13140716 1 18408044009128534467", "13583140 156 17970056760850048647", "14178342 30 18264476450920915810", "14223421 5 18334008432184089734", "14251764 38 18194115223290188429", "14289901 80 18337672026365863083", "14341114 176 18339085882391846312", "14341114 328 18042398209013305800", "14787075 74 17613714142785970519", "18186145 218 18338795615712039215", "19050596 39 18334855051810926264", "201361 129 18408885174410136044", "20681677 76 18188479186461699381", "21065198 57 18410012100598027555", "21501502 16 18341889723158558703", "21503847 285 18410015420808207400", "21756936 100 17979352294498375276", "2255824 54 18408040689503728514", "23402539 116 18270953537082174837", "23503953 91 18409721867945467929", "23559900 14 18412827954076926654", "23566358 27 18335142020531032086", "312423 11 18271799155180148727", "4409770 3 16962094697535192612", "474 4 18189051052830471712", "5104073 3 18408609162721549499", "57003041 12 18261110841269367674", "6049 1 17604418601180926764", "633830 44 18339363088540466644", "7097593 13 18262227816408593274", "7364860 26 18410293605982186382", "9709674 26 18410858758822073807", "9999458 23 18261960643482976822" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37216, 10, -2 }, { 941, 10, -2 }, { 307, 10, -2 }, { 106, 10, -2 }, { 461, 10, -2 }, { 8, 10, -2 }, { -6, 10, -2 }, { 486, 10, -2 }, { -246, 10, -2 }, { -215, 10, -2 }, { 1, 10, -2 }, { -43, 10, -2 }, { -5, 10, -2 }, { -76, 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 { 745571, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2205, 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, 65, 29, 6, 30, 10, 46, 59, 72, 75, 47, 40, 56, 13, 50, 71, 5, 58, 76, 69, 19, 53, 49, 32, 45, 68, 23, 25, 24, 70, 35, 26, 62, 44, 7, 61, 18, 55, 52, 63, 20, 73, 67, 38, 41, 9, 48, 8, 22, 14, 31, 54, 60, 15, 37, 28, 74, 11, 43, 51, 27, 33, 42, 39, 57, 36, 4, 2, 12, 64, 16, 34, 66, 17, 3, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.18", "12 0.66", "13 0.54", "14 0.09", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "27 0.37", "3 -0.65", "31 0.5", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.73", "8 0.36" } }, { 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 { "8", "1 10 hydrophobe", "1 11 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 3 4 12 anion", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }