PC-Compounds ::= { { id { id cid 51040 }, 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 }, element { o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23 }, aid2 { 14, 16, 22, 23, 5, 6, 7, 8, 9, 10, 24, 25, 26, 27, 28, 29, 30, 31, 32, 12, 33, 13, 34, 12, 13, 14, 35, 36, 15, 16, 37, 38, 17, 18, 19, 20, 39, 21, 40, 22, 41, 22, 42, 43, 44, 45 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -4151, 10, -4 }, { 20774, 10, -4 }, { 65843, 10, -4 }, { -58166, 10, -4 }, { -44148, 10, -4 }, { -69219, 10, -4 }, { -58136, 10, -4 }, { -62152, 10, -4 }, { -33635, 10, -4 }, { -42784, 10, -4 }, { -19137, 10, -4 }, { -2092, 10, -3 }, { -30068, 10, -4 }, { -5879, 10, -4 }, { 6128, 10, -4 }, { 19622, 10, -4 }, { 31919, 10, -4 }, { 31855, 10, -4 }, { 42883, 10, -4 }, { 43357, 10, -4 }, { 54387, 10, -4 }, { 54625, 10, -4 }, { 77001, 10, -4 }, { -70248, 10, -4 }, { -67407, 10, -4 }, { -78981, 10, -4 }, { -54986, 10, -4 }, { -51405, 10, -4 }, { -68138, 10, -4 }, { -55505, 10, -4 }, { -72301, 10, -4 }, { -61917, 10, -4 }, { -3479, 10, -3 }, { -50904, 10, -4 }, { -1272, 10, -3 }, { -28937, 10, -4 }, { 6866, 10, -4 }, { 4117, 10, -4 }, { 23289, 10, -4 }, { 42804, 10, -4 }, { 43498, 10, -4 }, { 62771, 10, -4 }, { 74695, 10, -4 }, { 80769, 10, -4 }, { 85035, 10, -4 } }, y { { 25485, 10, -4 }, { 24614, 10, -4 }, { -18225, 10, -4 }, { -9746, 10, -4 }, { -3429, 10, -4 }, { -266, 10, -4 }, { -22159, 10, -4 }, { -14013, 10, -4 }, { -11047, 10, -4 }, { 9543, 10, -4 }, { 7843, 10, -4 }, { -5316, 10, -4 }, { 15274, 10, -4 }, { 13819, 10, -4 }, { 5577, 10, -4 }, { 12558, 10, -4 }, { 4369, 10, -4 }, { -8773, 10, -4 }, { 10256, 10, -4 }, { -16433, 10, -4 }, { 2598, 10, -4 }, { -10747, 10, -4 }, { -11785, 10, -4 }, { 8661, 10, -4 }, { 2891, 10, -4 }, { -5276, 10, -4 }, { -19537, 10, -4 }, { -30013, 10, -4 }, { -26603, 10, -4 }, { -21706, 10, -4 }, { -18158, 10, -4 }, { -5476, 10, -4 }, { -21295, 10, -4 }, { 15758, 10, -4 }, { -11484, 10, -4 }, { 25545, 10, -4 }, { -305, 10, -3 }, { 2314, 10, -4 }, { -13384, 10, -4 }, { 20618, 10, -4 }, { -26813, 10, -4 }, { 7636, 10, -4 }, { -8619, 10, -4 }, { -354, 10, -3 }, { -19192, 10, -4 } }, z { { 4235, 10, -4 }, { -7022, 10, -4 }, { 2632, 10, -4 }, { 981, 10, -4 }, { 776, 10, -4 }, { 616, 10, -3 }, { 10162, 10, -4 }, { -13314, 10, -4 }, { -3676, 10, -4 }, { 5046, 10, -4 }, { 393, 10, -4 }, { -387, 10, -3 }, { 4851, 10, -4 }, { 195, 10, -4 }, { -4725, 10, -4 }, { -4969, 10, -4 }, { -2953, 10, -4 }, { -7055, 10, -4 }, { 2941, 10, -4 }, { -5164, 10, -4 }, { 4831, 10, -4 }, { 778, 10, -4 }, { 8767, 10, -4 }, { -121, 10, -4 }, { 16503, 10, -4 }, { 6091, 10, -4 }, { 20333, 10, -4 }, { 6556, 10, -4 }, { 1082, 10, -3 }, { -1739, 10, -3 }, { -13505, 10, -4 }, { -20191, 10, -4 }, { -7035, 10, -4 }, { 8596, 10, -4 }, { -7408, 10, -4 }, { 8219, 10, -4 }, { 1997, 10, -4 }, { -1499, 10, -3 }, { -11862, 10, -4 }, { 6188, 10, -4 }, { -8374, 10, -4 }, { 9521, 10, -4 }, { 18995, 10, -4 }, { 2618, 10, -4 }, { 9449, 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 "0000C76000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 845335, 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 { 35527, 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 12103845670411373951", "106641 1 16200142222893680454", "10670039 82 12396289348929349023", "10753850 27 18113333098836948824", "11135609 99 18335422396365659222", "11211813 128 18342736288042966854", "11973863 73 17823136727186093905", "12166972 35 17821451265959989716", "12236239 1 18408606967576795317", "12516196 113 18059857280961983529", "12596602 18 16702307862207001043", "12623949 98 17845101675675571246", "12633257 1 15769768074350895064", "12760667 363 18412544319290568855", "13533116 47 18339924913123064504", "13551218 46 18343868801286647191", "13668630 136 17603303764851570291", "13685833 64 18407761434761060562", "13782708 43 17677052468562033931", "13862211 1 18410293613981348575", "14211702 104 18263936591023290931", "14251764 18 18342175583639516454", "14528608 73 8214144032171899897", "14556957 393 15502951705442798590", "14848160 23 18407757045014385717", "15021287 119 17822024086139296693", "15183329 4 12396295941904140262", "15188451 53 18343016683637304736", "15510800 12 18262253152658432786", "15716309 27 18343019995104484759", "17492 89 18126286346714136046", "17857418 61 18343022216035106623", "1813 80 17894354371470632980", "18222031 100 17530684308104170924", "19784866 240 18186805781108399469", "1979834 28 17561095695499828310", "20028762 73 18342457032741747078", "20526848 3 10159695811373967802", "21033650 10 16226318227977098813", "21150785 3 16588029017942240966", "21197605 99 18343303703881817542", "21267235 1 18411986836862150974", "21585482 111 11311513380300127347", "21623969 137 18060422400143005798", "21792934 111 18273491269922621289", "22224240 67 16056874732650121678", "23198884 109 14923943444916581767", "23522609 53 18121535476644700389", "23559900 14 18189053265018210697", "25122255 55 18188219787727640411", "3004659 81 18040434404089244772", "3383291 50 18335704974706341123", "351380 3 18334011679506510466", "4340502 62 14620801508800715020", "465052 167 18410862083310708406", "5104073 3 18273219698459935464", "559249 180 18409166580857377965", "5718773 13 18188485779764123258", "58260988 393 16271933671162871338", "59682541 35 18272080614073930898", "59682541 52 12685084836262446504", "6138700 20 18334576828562536059", "7495541 125 17703507778581898897", "7970288 3 18335138665950953994" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 2025, 10, -2 }, { 222, 10, -2 }, { 92, 10, -2 }, { 653, 10, -2 }, { 38, 10, -2 }, { -4, 10, -2 }, { -1292, 10, -2 }, { 39, 10, -1 }, { 18, 10, -2 }, { 8, 10, -2 }, { -44, 10, -2 }, { -2, 10, -1 }, { -55, 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 { 968713, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2555, 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, 83, 85, 68, 32, 39, 31, 81, 78, 73, 54, 80, 14, 12, 77, 65, 13, 8, 60, 61, 9, 86, 56, 88, 63, 26, 29, 38, 47, 45, 40, 67, 62, 28, 27, 82, 49, 25, 58, 37, 33, 71, 10, 87, 44, 90, 64, 41, 2, 66, 36, 48, 75, 69, 59, 24, 84, 20, 18, 30, 51, 50, 53, 70, 19, 79, 52, 34, 16, 6, 42, 17, 4, 55, 57, 43, 76, 35, 23, 5, 21, 72, 46, 3, 74, 7, 11, 15, 89, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 -0.15", "11 0.09", "12 -0.15", "13 -0.15", "14 0.42", "15 0.12", "16 0.42", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 0.14", "40 0.15", "41 0.15", "42 0.15", "5 -0.14", "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 { 6, 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 { "7", "1 1 acceptor", "1 15 anion", "1 2 acceptor", "1 3 acceptor", "4 4 6 7 8 hydrophobe", "6 17 18 19 20 21 22 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 23, 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 3 } } }