PC-Compounds ::= { { id { id cid 53224534 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 6, 9, 23, 38, 23, 8, 19, 7, 8, 11, 7, 12, 24, 14, 10, 25, 26, 15, 16, 13, 27, 13, 28, 29, 17, 30, 20, 31, 21, 32, 18, 33, 19, 23, 34, 22, 35, 22, 36, 37 }, order { single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2387, 10, -3 }, { -628, 10, -2 }, { -70671, 10, -4 }, { -27143, 10, -4 }, { -1146, 10, -3 }, { 1263, 10, -3 }, { 61, 10, -4 }, { -24493, 10, -4 }, { 36393, 10, -4 }, { 4749, 10, -3 }, { -10412, 10, -4 }, { 13677, 10, -4 }, { 2155, 10, -4 }, { -33333, 10, -4 }, { 52566, 10, -4 }, { 52732, 10, -4 }, { -45688, 10, -4 }, { -4878, 10, -3 }, { -3925, 10, -3 }, { 62884, 10, -4 }, { 6305, 10, -3 }, { 68124, 10, -4 }, { -61601, 10, -4 }, { -616, 10, -4 }, { 37323, 10, -4 }, { 37504, 10, -4 }, { -19267, 10, -4 }, { 23086, 10, -4 }, { 296, 10, -3 }, { -30866, 10, -4 }, { 48552, 10, -4 }, { 48849, 10, -4 }, { -52767, 10, -4 }, { -40832, 10, -4 }, { 66833, 10, -4 }, { 67128, 10, -4 }, { 76154, 10, -4 }, { -71492, 10, -4 } }, y { { -2052, 10, -4 }, { 22922, 10, -4 }, { 12012, 10, -4 }, { 3926, 10, -4 }, { -1154, 10, -3 }, { -9688, 10, -4 }, { -3717, 10, -4 }, { -5341, 10, -4 }, { -8806, 10, -4 }, { 1196, 10, -4 }, { -25338, 10, -4 }, { -23486, 10, -4 }, { -31309, 10, -4 }, { -8891, 10, -4 }, { 7604, 10, -4 }, { 4083, 10, -4 }, { -2521, 10, -4 }, { 707, 10, -3 }, { 9905, 10, -4 }, { 16903, 10, -4 }, { 13382, 10, -4 }, { 19793, 10, -4 }, { 13895, 10, -4 }, { 7051, 10, -4 }, { -13738, 10, -4 }, { -16298, 10, -4 }, { -31611, 10, -4 }, { -28805, 10, -4 }, { -42051, 10, -4 }, { -16345, 10, -4 }, { 5458, 10, -4 }, { -823, 10, -4 }, { -5147, 10, -4 }, { 17241, 10, -4 }, { 21898, 10, -4 }, { 15637, 10, -4 }, { 27035, 10, -4 }, { 27466, 10, -4 } }, z { { -293, 10, -4 }, { -9075, 10, -4 }, { 9247, 10, -4 }, { -9368, 10, -4 }, { -888, 10, -4 }, { -1061, 10, -4 }, { -9, 10, -3 }, { 113, 10, -4 }, { -1376, 10, -4 }, { 2, 10, -3 }, { -2658, 10, -4 }, { -2831, 10, -4 }, { -3632, 10, -4 }, { 10175, 10, -4 }, { -11282, 10, -4 }, { 1262, 10, -3 }, { 1053, 10, -3 }, { 947, 10, -4 }, { -8701, 10, -4 }, { -9985, 10, -4 }, { 13918, 10, -4 }, { 2616, 10, -4 }, { 1055, 10, -4 }, { 1322, 10, -4 }, { -11143, 10, -4 }, { 6575, 10, -4 }, { -3364, 10, -4 }, { -3696, 10, -4 }, { -5031, 10, -4 }, { 17667, 10, -4 }, { -21151, 10, -4 }, { 21506, 10, -4 }, { 18344, 10, -4 }, { -16541, 10, -4 }, { -18783, 10, -4 }, { 23728, 10, -4 }, { 3627, 10, -4 }, { -89, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C245600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 785813, 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 { 40656, 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 17894635854920979673", "10622 236 12254197361660876145", "10753850 27 8790885172550956278", "10939801 23 17822581615854625196", "11823591 26 18412536613475973535", "12390115 104 18271816755966923618", "12403259 118 17968384549255505655", "12596602 18 17240481433698561192", "13540713 4 18268732595881836214", "13540713 5 18268688606948135838", "13631057 29 18058437868293175327", "13668630 136 9439410129343186232", "13673619 4 12251897097419812998", "14123256 34 8718827604399051888", "14251764 30 8862941675815033464", "15183329 4 15195572290473583452", "15510800 12 8286206088850368400", "15519825 34 16081662191801690673", "1768 4 18272098218644035697", "17980427 23 17822015349806162255", "1813 80 11963674361387732018", "18222031 100 8214139668596085422", "2026 5 8430315723813436321", "20281389 69 18334575733002860656", "20554085 129 17774988091067667618", "21033648 29 18341042025753426400", "21307412 95 11527936856177265837", "21585481 104 15482124785932489185", "21637258 2 11386371456523470679", "22224240 67 18333732412464899275", "23198884 109 15841837746153344513", "23559900 14 17460897089635244815", "249999 5 18336545993737865458", "270888 7 18411979174265941886", "2748736 6 18411412904007797912", "2767999 5 18342735226162223280", "2838139 119 18341320133122283748", "2916195 48 18343581875795828210", "293599 30 18413390951507005678", "3014063 24 11818997396058099849", "312425 54 15936410048256751752", "3411729 13 18261672580295745474", "3472631 163 18341897445947360204", "3627633 1 17691404530646299495", "3663271 9 17022902393455959624", "465052 167 8142078780228272106", "5104073 3 18114469946805723475", "5219985 13 18411136943985587918", "5385378 56 18410012092198289474", "5718773 13 8574417713322344337", "5758199 1 18343024380967623187", "59682541 35 18261966210941851641", "59682541 52 16343430518581021982", "6327066 14 18411979173902016831", "77188 2 17402331473484636774", "7970288 3 9007059058661843204", "8863177 126 10159393441381550717" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45074, 10, -2 }, { 1937, 10, -2 }, { 259, 10, -2 }, { 11, 10, -1 }, { 398, 10, -2 }, { 135, 10, -2 }, { -13, 10, -2 }, { -1899, 10, -2 }, { -223, 10, -2 }, { -43, 10, -2 }, { 44, 10, -2 }, { 55, 10, -2 }, { -34, 10, -2 }, { 64, 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 { 987558, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2428, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 45, 23, 44, 34, 61, 11, 52, 38, 42, 46, 37, 43, 16, 7, 53, 31, 49, 13, 51, 48, 32, 6, 20, 28, 18, 41, 40, 25, 8, 60, 29, 19, 5, 39, 35, 50, 36, 55, 56, 57, 24, 59, 30, 27, 4, 14, 58, 1, 26, 54, 12, 47, 17, 9, 33, 22, 10, 15, 21, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 0.16", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.63", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "4 -0.62", "6 0.08", "7 -0.15", "8 0.31", "9 0.42" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 23 anion", "6 10 15 16 20 21 22 rings", "6 4 8 14 17 18 19 rings", "6 5 6 7 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 1 } } }