PC-Compounds ::= { { id { id cid 70133272 }, 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 }, element { o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 14, 13, 14, 23, 16, 20, 24, 10, 22, 44, 20, 22, 21, 24, 22, 32, 9, 10, 36, 37, 12, 15, 38, 39, 12, 14, 17, 40, 18, 41, 42, 19, 43, 21, 25, 19, 45, 28, 29, 46, 27, 26, 47, 48, 49, 50, 30, 51, 31, 52, 32, 53, 33, 54, 34, 55, 31, 56, 57, 58, 35, 59, 35, 60, 61 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -3464, 10, -3 }, { -15685, 10, -4 }, { 30455, 10, -4 }, { -13563, 10, -4 }, { 842, 10, -3 }, { 50966, 10, -4 }, { -2558, 10, -4 }, { -34543, 10, -4 }, { -39414, 10, -4 }, { -2539, 10, -3 }, { -36573, 10, -4 }, { -32064, 10, -4 }, { -7411, 10, -4 }, { -28915, 10, -4 }, { -51275, 10, -4 }, { 31659, 10, -4 }, { -48436, 10, -4 }, { 14, 10, -4 }, { -55787, 10, -4 }, { 19301, 10, -4 }, { 44547, 10, -4 }, { -1997, 10, -4 }, { -9348, 10, -4 }, { 42237, 10, -4 }, { 22849, 10, -4 }, { 49083, 10, -4 }, { 20002, 10, -4 }, { 12715, 10, -4 }, { -5788, 10, -4 }, { 2753, 10, -3 }, { 4041, 10, -3 }, { 8661, 10, -4 }, { 19614, 10, -4 }, { 1111, 10, -4 }, { 13811, 10, -4 }, { -29463, 10, -4 }, { -43203, 10, -4 }, { -30699, 10, -4 }, { -23078, 10, -4 }, { -22964, 10, -4 }, { -533, 10, -4 }, { -13959, 10, -4 }, { -57079, 10, -4 }, { -13265, 10, -4 }, { -52048, 10, -4 }, { -65017, 10, -4 }, { -3659, 10, -4 }, { -16527, 10, -4 }, { -258, 10, -3 }, { 44394, 10, -4 }, { 12901, 10, -4 }, { 59072, 10, -4 }, { 28481, 10, -4 }, { 17348, 10, -4 }, { -15651, 10, -4 }, { 21029, 10, -4 }, { 43766, 10, -4 }, { 8258, 10, -4 }, { 29501, 10, -4 }, { -3402, 10, -4 }, { 19182, 10, -4 } }, y { { -30065, 10, -4 }, { -20095, 10, -4 }, { 14504, 10, -4 }, { 29438, 10, -4 }, { 21893, 10, -4 }, { 5944, 10, -4 }, { 35447, 10, -4 }, { 27604, 10, -4 }, { 15398, 10, -4 }, { 36483, 10, -4 }, { -7731, 10, -4 }, { 3551, 10, -4 }, { -3214, 10, -3 }, { -20084, 10, -4 }, { 15961, 10, -4 }, { 7633, 10, -4 }, { -7168, 10, -4 }, { -33834, 10, -4 }, { 4678, 10, -4 }, { 21584, 10, -4 }, { 2381, 10, -4 }, { 28902, 10, -4 }, { -8104, 10, -4 }, { 13199, 10, -4 }, { 5622, 10, -4 }, { -5363, 10, -4 }, { 27872, 10, -4 }, { -28275, 10, -4 }, { -40968, 10, -4 }, { -2108, 10, -4 }, { -7512, 10, -4 }, { 34723, 10, -4 }, { -29848, 10, -4 }, { -42542, 10, -4 }, { -36979, 10, -4 }, { 24455, 10, -4 }, { 33486, 10, -4 }, { 39529, 10, -4 }, { 45766, 10, -4 }, { 3086, 10, -4 }, { -32033, 10, -4 }, { -40812, 10, -4 }, { 25137, 10, -4 }, { 24408, 10, -4 }, { -1588, 10, -3 }, { 512, 10, -3 }, { -3395, 10, -4 }, { -1016, 10, -4 }, { -10853, 10, -4 }, { 17501, 10, -4 }, { 9813, 10, -4 }, { -9605, 10, -4 }, { 27888, 10, -4 }, { -22714, 10, -4 }, { -45401, 10, -4 }, { -3906, 10, -4 }, { -13473, 10, -4 }, { 3998, 10, -3 }, { -25511, 10, -4 }, { -48103, 10, -4 }, { -38202, 10, -4 } }, z { { -44, 10, -4 }, { -9409, 10, -4 }, { 3154, 10, -4 }, { -3576, 10, -4 }, { -374, 10, -4 }, { 3338, 10, -4 }, { 16257, 10, -4 }, { 8694, 10, -4 }, { 1272, 10, -4 }, { 276, 10, -4 }, { -5112, 10, -4 }, { 174, 10, -3 }, { -9387, 10, -4 }, { -462, 10, -3 }, { -6048, 10, -4 }, { -8651, 10, -4 }, { -12431, 10, -4 }, { 3551, 10, -4 }, { -12898, 10, -4 }, { 7598, 10, -4 }, { -83, 10, -2 }, { 4501, 10, -4 }, { -14708, 10, -4 }, { 9964, 10, -4 }, { -19283, 10, -4 }, { -19113, 10, -4 }, { 19862, 10, -4 }, { 5083, 10, -4 }, { 14041, 10, -4 }, { -2996, 10, -3 }, { -29897, 10, -4 }, { 23717, 10, -4 }, { 17105, 10, -4 }, { 26062, 10, -4 }, { 27595, 10, -4 }, { 17901, 10, -4 }, { 11991, 10, -4 }, { -8828, 10, -4 }, { 5633, 10, -4 }, { 7678, 10, -4 }, { -17926, 10, -4 }, { -10926, 10, -4 }, { -6505, 10, -4 }, { -12367, 10, -4 }, { -17835, 10, -4 }, { -18604, 10, -4 }, { -6661, 10, -4 }, { -18868, 10, -4 }, { -22848, 10, -4 }, { 1964, 10, -3 }, { -19811, 10, -4 }, { -19158, 10, -4 }, { 26554, 10, -4 }, { -3018, 10, -4 }, { 12993, 10, -4 }, { -38488, 10, -4 }, { -38345, 10, -4 }, { 33199, 10, -4 }, { 18293, 10, -4 }, { 34227, 10, -4 }, { 36955, 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 "042E261800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1056799, 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 { 4578, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10305334 12 17764824303905188474", "108634 29 18272658952235933460", "11828532 37 18049156963135374303", "12156800 1 16843037490571659458", "12202916 173 16901271337499386267", "13402501 40 18060136548310030861", "14251757 17 17917720101445884150", "14725015 67 18048589610813866971", "15264996 154 18045498617224652755", "15297060 5 16043656081585834058", "15351339 4 18339073787795784323", "161222 619 16392118374732919871", "17138139 8 18340494348619151038", "17627616 140 18192992617395511683", "19311894 1 18129676213554585471", "19319366 153 18260548879248511027", "20764821 26 18191863642017700825", "24941158 1 15720532927581240842", "354706 35 17619050077374389333", "437795 70 18059028206587580142", "45266715 3 17980724390208946349", "463206 1 18338798901177508745", "474144 1 17902515887095185835", "508706 21 18343308050335519029", "513532 50 17774702230185009395", "5309563 4 15307865825514704627", "550186 7 17041462385845639840", "86090 222 18338518655183728993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68453, 10, -2 }, { 976, 10, -2 }, { 621, 10, -2 }, { 266, 10, -2 }, { 362, 10, -2 }, { 317, 10, -2 }, { -12, 10, -2 }, { -343, 10, -2 }, { -55, 10, -1 }, { 112, 10, -2 }, { 553, 10, -2 }, { -303, 10, -2 }, { 102, 10, -2 }, { -51, 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 { 150662, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3681, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 15, 69, 76, 3, 48, 65, 105, 57, 99, 22, 75, 27, 110, 55, 112, 62, 66, 1, 61, 84, 90, 92, 100, 91, 83, 21, 10, 95, 102, 11, 20, 89, 56, 113, 101, 74, 30, 72, 80, 59, 58, 81, 88, 31, 70, 86, 111, 96, 41, 109, 9, 108, 103, 93, 54, 85, 82, 16, 98, 71, 63, 52, 17, 67, 44, 36, 34, 94, 47, 46, 78, 60, 5, 18, 37, 45, 106, 40, 68, 8, 14, 4, 26, 104, 25, 77, 79, 32, 97, 49, 42, 24, 7, 35, 19, 12, 87, 38, 13, 33, 64, 53, 39, 23, 6, 50, 29, 51, 73, 43, 28, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.57", "10 0.37", "11 0.09", "12 -0.15", "13 0.44", "14 0.54", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.66", "20 0.29", "21 0.23", "22 0.72", "23 0.3", "24 0.04", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.33", "30 -0.15", "31 -0.15", "32 0.16", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.87", "40 0.15", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "7 -0.62", "8 0.14", "9 -0.14" } }, { 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 { 9, 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 { "9", "1 1 acceptor", "1 4 donor", "3 3 6 24 cation", "4 4 5 7 22 cation", "5 3 6 16 21 24 rings", "6 16 21 25 26 30 31 rings", "6 18 28 29 33 34 35 rings", "6 5 7 20 22 27 32 rings", "6 9 11 12 15 17 19 rings" } } }, count { heavy-atom 35, 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 } } }