PC-Compounds ::= { { id { id cid 70522706 }, 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, 61, 62 }, element { o, o, o, o, n, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27, 29 }, aid2 { 12, 13, 10, 42, 11, 43, 16, 49, 12, 21, 22, 22, 25, 21, 29, 28, 29, 28, 61, 62, 11, 12, 14, 13, 15, 30, 16, 31, 17, 32, 33, 18, 34, 35, 36, 37, 19, 38, 39, 20, 40, 41, 23, 44, 45, 24, 46, 47, 25, 48, 26, 50, 51, 27, 52, 53, 28, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 12, bottom 11, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 13, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 10, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 16, below 31, parity clockwise, 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, 61, 62 }, conformers { { x { { 2211, 10, -4 }, { -4713, 10, -4 }, { -21009, 10, -4 }, { -13395, 10, -4 }, { 20829, 10, -4 }, { 41509, 10, -4 }, { 23281, 10, -4 }, { 4599, 10, -3 }, { 63079, 10, -4 }, { -3971, 10, -4 }, { -16846, 10, -4 }, { 6293, 10, -4 }, { -11991, 10, -4 }, { -676, 10, -4 }, { -28765, 10, -4 }, { -14172, 10, -4 }, { -7672, 10, -4 }, { -41136, 10, -4 }, { -4607, 10, -4 }, { -52983, 10, -4 }, { 27801, 10, -4 }, { 29485, 10, -4 }, { -11304, 10, -4 }, { -65464, 10, -4 }, { 40598, 10, -4 }, { -8008, 10, -4 }, { -77355, 10, -4 }, { 49864, 10, -4 }, { 33128, 10, -4 }, { 5939, 10, -4 }, { -16351, 10, -4 }, { 9988, 10, -4 }, { -2938, 10, -4 }, { -26599, 10, -4 }, { -31375, 10, -4 }, { -6359, 10, -4 }, { -23858, 10, -4 }, { -416, 10, -3 }, { -18488, 10, -4 }, { -44137, 10, -4 }, { -39346, 10, -4 }, { 4176, 10, -4 }, { -26767, 10, -4 }, { -8087, 10, -4 }, { 6242, 10, -4 }, { -50405, 10, -4 }, { -55088, 10, -4 }, { 26472, 10, -4 }, { -14574, 10, -4 }, { -22177, 10, -4 }, { -801, 10, -3 }, { -63503, 10, -4 }, { -67989, 10, -4 }, { 278, 10, -3 }, { -11443, 10, -4 }, { -1291, 10, -3 }, { -79789, 10, -4 }, { -75284, 10, -4 }, { -86163, 10, -4 }, { 30372, 10, -4 }, { 65996, 10, -4 }, { 69626, 10, -4 } }, y { { -20961, 10, -4 }, { 519, 10, -3 }, { -15149, 10, -4 }, { -29795, 10, -4 }, { -8169, 10, -4 }, { -248, 10, -3 }, { -7616, 10, -4 }, { -1435, 10, -4 }, { 331, 10, -3 }, { -665, 10, -4 }, { -8475, 10, -4 }, { -12138, 10, -4 }, { -19506, 10, -4 }, { 10613, 10, -4 }, { -229, 10, -4 }, { -17288, 10, -4 }, { 23558, 10, -4 }, { -896, 10, -3 }, { 34697, 10, -4 }, { -705, 10, -4 }, { -6317, 10, -4 }, { -5748, 10, -4 }, { 47823, 10, -4 }, { -9361, 10, -4 }, { -2797, 10, -4 }, { 59008, 10, -4 }, { -1129, 10, -4 }, { -312, 10, -4 }, { -4964, 10, -4 }, { -17846, 10, -4 }, { -29201, 10, -4 }, { 1302, 10, -3 }, { 7868, 10, -4 }, { 525, 10, -3 }, { 7056, 10, -4 }, { -10913, 10, -4 }, { -13035, 10, -4 }, { 26967, 10, -4 }, { 22562, 10, -4 }, { -13447, 10, -4 }, { -17277, 10, -4 }, { 8326, 10, -4 }, { -22631, 10, -4 }, { 31735, 10, -4 }, { 3618, 10, -3 }, { 3942, 10, -4 }, { 7416, 10, -4 }, { -6504, 10, -4 }, { -28107, 10, -4 }, { 46488, 10, -4 }, { 50749, 10, -4 }, { -17331, 10, -4 }, { -1419, 10, -3 }, { 60828, 10, -4 }, { 56543, 10, -4 }, { 68295, 10, -4 }, { 6723, 10, -4 }, { 3602, 10, -4 }, { -7519, 10, -4 }, { -5766, 10, -4 }, { 4153, 10, -4 }, { 5062, 10, -4 } }, z { { 1089, 10, -4 }, { 24691, 10, -4 }, { 20515, 10, -4 }, { -22675, 10, -4 }, { 10407, 10, -4 }, { 16484, 10, -4 }, { -13752, 10, -4 }, { -20216, 10, -4 }, { -415, 10, -3 }, { 11709, 10, -4 }, { 8414, 10, -4 }, { 11717, 10, -4 }, { -1161, 10, -4 }, { 1845, 10, -4 }, { 3701, 10, -4 }, { -16057, 10, -4 }, { 5805, 10, -4 }, { 168, 10, -3 }, { -4219, 10, -4 }, { -3365, 10, -4 }, { -1189, 10, -4 }, { 20743, 10, -4 }, { -162, 10, -4 }, { -5072, 10, -4 }, { 2796, 10, -4 }, { -9919, 10, -4 }, { -9765, 10, -4 }, { -7282, 10, -4 }, { -22612, 10, -4 }, { 21096, 10, -4 }, { 156, 10, -3 }, { 2164, 10, -4 }, { -849, 10, -3 }, { -5523, 10, -4 }, { 11475, 10, -4 }, { -20298, 10, -4 }, { -18627, 10, -4 }, { 15622, 10, -4 }, { 652, 10, -3 }, { 11226, 10, -4 }, { -5182, 10, -4 }, { 2708, 10, -3 }, { 18234, 10, -4 }, { -14191, 10, -4 }, { -4886, 10, -4 }, { -1296, 10, -3 }, { 3702, 10, -4 }, { 31101, 10, -4 }, { -32179, 10, -4 }, { 25, 10, -3 }, { 9876, 10, -4 }, { -12338, 10, -4 }, { 444, 10, -3 }, { -10305, 10, -4 }, { -20016, 10, -4 }, { -6835, 10, -4 }, { -2537, 10, -4 }, { -19417, 10, -4 }, { -10934, 10, -4 }, { -33073, 10, -4 }, { 5494, 10, -4 }, { -11651, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434175200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 74755, 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 { 97047, 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 { "102385 1 17763181337471034739", "11578080 2 17315361585342533660", "12236239 1 17749108920038596578", "12293681 160 17895201020893072264", "12788726 201 18260267404155587049", "133893 2 17689986160639907426", "14294032 229 18122066398968772041", "15048467 5 17022901259553041899", "15849732 13 18131346453838299999", "1601671 61 18341890758656873875", "21285901 2 18059860523720035271", "21641784 216 18337114462787227661", "23558518 356 17683802112393329427", "23559900 14 16414907668995356282", "23576562 1 18194113243625769655", "238 59 16970844589293783384", "340366 18 18200308965630686815", "3493558 16 16805330972453530613", "465052 167 13183019648693409019", "57527306 92 18187080680632533524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54842, 10, -2 }, { 1204, 10, -2 }, { 436, 10, -2 }, { 2, 10, 0 }, { 1037, 10, -2 }, { 1145, 10, -2 }, { 6, 10, -2 }, { -428, 10, -2 }, { 457, 10, -2 }, { 288, 10, -2 }, { 152, 10, -2 }, { -142, 10, -2 }, { -93, 10, -2 }, { -29, 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 { 1139926, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3095, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 42, 29, 24, 16, 38, 37, 18, 26, 36, 27, 28, 34, 7, 15, 30, 31, 19, 17, 22, 40, 10, 8, 35, 11, 32, 25, 13, 39, 3, 20, 41, 2, 12, 21, 4, 6, 33, 14, 9, 5, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.56", "10 0.28", "11 0.28", "12 0.54", "13 0.28", "16 0.28", "2 -0.68", "21 0.11", "22 0.04", "25 0.23", "28 0.41", "29 0.47", "3 -0.68", "4 -0.68", "42 0.4", "43 0.4", "48 0.15", "49 0.4", "5 0.05", "6 -0.57", "60 0.15", "61 0.4", "62 0.4", "7 -0.57", "8 -0.62", "9 -0.9" } }, { 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 { 11, 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 { "19", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 26 hydrophobe", "1 27 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 9 cation", "1 9 donor", "3 5 6 22 cation", "3 5 7 21 cation", "3 7 8 29 cation", "4 14 17 19 23 hydrophobe", "4 15 18 20 24 hydrophobe", "5 1 10 11 12 13 rings", "5 5 6 21 22 25 rings", "6 7 8 21 25 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }