PC-Compounds ::= { { id { id cid 56377336 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { cl, o, o, o, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 25, 16, 17, 22, 11, 13, 15, 14, 17, 43, 16, 19, 20, 22, 24, 56, 10, 11, 14, 30, 12, 31, 32, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 41, 42, 18, 21, 44, 45, 22, 46, 47, 48, 49, 50, 23, 51, 52, 53, 54, 55, 25, 26, 27, 28, 57, 29, 58, 29, 59, 60 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 30, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 73603, 10, -4 }, { 614, 10, -3 }, { -6202, 10, -3 }, { 35515, 10, -4 }, { -17388, 10, -4 }, { -65221, 10, -4 }, { 18604, 10, -4 }, { 50476, 10, -4 }, { -41614, 10, -4 }, { -44676, 10, -4 }, { -28698, 10, -4 }, { -32561, 10, -4 }, { -20021, 10, -4 }, { -53341, 10, -4 }, { -508, 10, -3 }, { 6903, 10, -4 }, { -68664, 10, -4 }, { -81711, 10, -4 }, { 30591, 10, -4 }, { 20031, 10, -4 }, { -85566, 10, -4 }, { 38954, 10, -4 }, { -98812, 10, -4 }, { 60772, 10, -4 }, { 71844, 10, -4 }, { 59686, 10, -4 }, { 81831, 10, -4 }, { 69674, 10, -4 }, { 80747, 10, -4 }, { -40073, 10, -4 }, { -53191, 10, -4 }, { -47379, 10, -4 }, { -26517, 10, -4 }, { -30171, 10, -4 }, { -34549, 10, -4 }, { -3088, 10, -3 }, { -21215, 10, -4 }, { -11607, 10, -4 }, { -51005, 10, -4 }, { -55507, 10, -4 }, { -4849, 10, -4 }, { -4425, 10, -4 }, { -7135, 10, -3 }, { -80636, 10, -4 }, { -89563, 10, -4 }, { 36414, 10, -4 }, { 27733, 10, -4 }, { 16613, 10, -4 }, { 14129, 10, -4 }, { 30496, 10, -4 }, { -77741, 10, -4 }, { -86306, 10, -4 }, { -98294, 10, -4 }, { -101368, 10, -4 }, { -106904, 10, -4 }, { 51846, 10, -4 }, { 51496, 10, -4 }, { 90526, 10, -4 }, { 68845, 10, -4 }, { 88524, 10, -4 } }, y { { -248, 10, -4 }, { 1916, 10, -4 }, { -21107, 10, -4 }, { 294, 10, -4 }, { 12411, 10, -4 }, { 1803, 10, -4 }, { 18592, 10, -4 }, { 2158, 10, -4 }, { 7255, 10, -4 }, { 17784, 10, -4 }, { 10821, 10, -4 }, { 19921, 10, -4 }, { 23005, 10, -4 }, { 5845, 10, -4 }, { 15233, 10, -4 }, { 11183, 10, -4 }, { -11575, 10, -4 }, { -13101, 10, -4 }, { 15405, 10, -4 }, { 29634, 10, -4 }, { -27716, 10, -4 }, { 5068, 10, -4 }, { -28996, 10, -4 }, { -6923, 10, -4 }, { -8836, 10, -4 }, { -14017, 10, -4 }, { -17844, 10, -4 }, { -23025, 10, -4 }, { -2494, 10, -3 }, { -2385, 10, -4 }, { 14746, 10, -4 }, { 27307, 10, -4 }, { 2711, 10, -4 }, { 19968, 10, -4 }, { 2815, 10, -3 }, { 10936, 10, -4 }, { 32739, 10, -4 }, { 23932, 10, -4 }, { -1526, 10, -4 }, { 15366, 10, -4 }, { 25739, 10, -4 }, { 9113, 10, -4 }, { 904, 10, -3 }, { -808, 10, -3 }, { -7917, 10, -4 }, { 24522, 10, -4 }, { 11242, 10, -4 }, { 38805, 10, -4 }, { 27823, 10, -4 }, { 30741, 10, -4 }, { -32864, 10, -4 }, { -32814, 10, -4 }, { -24288, 10, -4 }, { -39546, 10, -4 }, { -2426, 10, -3 }, { 703, 10, -3 }, { -13172, 10, -4 }, { -1945, 10, -3 }, { -28558, 10, -4 }, { -31953, 10, -4 } }, z { { 24805, 10, -4 }, { 7706, 10, -4 }, { -8077, 10, -4 }, { -12922, 10, -4 }, { -1448, 10, -4 }, { -5959, 10, -4 }, { -2494, 10, -4 }, { 5094, 10, -4 }, { -3159, 10, -4 }, { 7549, 10, -4 }, { -10712, 10, -4 }, { 16561, 10, -4 }, { 8381, 10, -4 }, { -12844, 10, -4 }, { -8834, 10, -4 }, { -41, 10, -3 }, { -4097, 10, -4 }, { 3513, 10, -4 }, { 5165, 10, -4 }, { -11958, 10, -4 }, { 5602, 10, -4 }, { -2159, 10, -4 }, { 12945, 10, -4 }, { 1656, 10, -4 }, { 9919, 10, -4 }, { -10304, 10, -4 }, { 6222, 10, -4 }, { -14002, 10, -4 }, { -5739, 10, -4 }, { 1904, 10, -4 }, { 13743, 10, -4 }, { 281, 10, -3 }, { -17778, 10, -4 }, { -16615, 10, -4 }, { 2352, 10, -3 }, { 22633, 10, -4 }, { 3438, 10, -4 }, { 15352, 10, -4 }, { -2061, 10, -3 }, { -17814, 10, -4 }, { -11849, 10, -4 }, { -17921, 10, -4 }, { -2313, 10, -4 }, { 13202, 10, -4 }, { -2119, 10, -4 }, { 6896, 10, -4 }, { 14891, 10, -4 }, { -7083, 10, -4 }, { -20969, 10, -4 }, { -14958, 10, -4 }, { 11304, 10, -4 }, { -4078, 10, -4 }, { 22815, 10, -4 }, { 14343, 10, -4 }, { 7295, 10, -4 }, { 13926, 10, -4 }, { -17289, 10, -4 }, { 12546, 10, -4 }, { -23313, 10, -4 }, { -8618, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035C3FF800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 58159, 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 { 45671, 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 15841541969146930916", "10740516 88 18341625771691341702", "11386260 185 15647058208719975750", "11409948 41 15069170175525237346", "12596602 18 17274535426524780584", "13627175 4 17967535670934729867", "13668630 136 18335135380052532949", "14931854 50 12829487034641575708", "15183329 4 14562818695260927820", "15347590 135 16271932597236586007", "15350500 55 10447934962486613659", "15419008 91 18195220305480049468", "15510800 12 18409738360768174907", "1818759 1 18409171012910374923", "18335252 114 13334737921321401870", "19841028 212 18334858359131053201", "2026 5 18335700512045279499", "21095123 293 11311767402162055042", "21130935 74 18058449816633099282", "21130971 5 18411711975455503823", "21130990 3 18260272993000374059", "21424621 283 9871748005215453340", "21585482 111 9799695891592919243", "23559900 14 15213029262046942148", "23569917 315 18409736123460011498", "23569943 247 17834116347549553498", "23576562 1 12108084322481667683", "3383291 50 18412824698624182675", "3711267 37 9943523063377959363", "406291 66 18410012152364663831", "4461854 278 17489307498991205382", "44802255 64 11530484429035110105", "5385378 56 11743840249310164444", "54039377 194 18409731785864081463", "5718773 13 18410855464681851909", "5719381 82 18260829319881869475", "57527295 17 16878210962735490273", "5758199 1 10735869578247356836", "59682541 52 14634869713772250584", "636775 72 10880004549749991923", "9689198 14 8286193981199890900", "999808 66 18059852861841452287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56114, 10, -2 }, { 3213, 10, -2 }, { 329, 10, -2 }, { 154, 10, -2 }, { 1723, 10, -2 }, { 88, 10, -2 }, { 48, 10, -2 }, { 3809, 10, -2 }, { 666, 10, -2 }, { 33, 10, -1 }, { 2, 10, -2 }, { -147, 10, -2 }, { -5, 10, -2 }, { 195, 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 { 1129665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 94, 115, 11, 131, 112, 150, 19, 89, 154, 87, 23, 18, 41, 170, 113, 106, 65, 135, 61, 78, 136, 93, 83, 49, 109, 124, 142, 53, 102, 155, 56, 90, 64, 70, 97, 68, 147, 169, 175, 38, 20, 74, 158, 107, 10, 162, 71, 133, 172, 141, 55, 174, 12, 126, 14, 16, 121, 116, 159, 101, 161, 46, 80, 51, 167, 67, 160, 29, 168, 145, 9, 114, 120, 143, 125, 163, 32, 173, 157, 149, 96, 15, 129, 111, 27, 35, 91, 57, 122, 118, 92, 98, 148, 58, 42, 139, 176, 81, 146, 140, 22, 108, 62, 128, 4, 77, 36, 69, 130, 105, 110, 137, 28, 44, 132, 72, 164, 75, 25, 54, 82, 59, 5, 76, 156, 166, 33, 52, 144, 84, 6, 104, 30, 39, 17, 127, 60, 88, 31, 153, 86, 138, 134, 7, 165, 48, 66, 79, 171, 123, 152, 50, 45, 13, 37, 100, 95, 85, 40, 2, 99, 119, 26, 34, 117, 47, 24, 3, 103, 21, 151, 8, 63, 43, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "11 0.27", "13 0.27", "14 0.3", "15 0.33", "16 0.57", "17 0.57", "18 0.06", "19 0.36", "2 -0.57", "20 0.3", "22 0.57", "24 0.12", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.57", "43 0.37", "5 -0.81", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "7 -0.66", "8 -0.55" } }, { 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 { 132, 10, -1 } }, { 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 { "9", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 8 donor", "6 24 25 26 27 28 29 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }