PC-Compounds ::= { { id { id cid 58470568 }, 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, 63 }, element { s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 29, 30, 31, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 11, 13, 12, 25, 31, 27, 59, 33, 63, 33, 13, 14, 9, 12, 39, 40, 16, 41, 42, 12, 13, 43, 44, 14, 17, 19, 17, 18, 20, 21, 22, 45, 23, 24, 20, 46, 47, 26, 48, 29, 49, 27, 50, 28, 51, 27, 28, 30, 33, 52, 30, 53, 54, 32, 55, 56, 34, 35, 36, 57, 37, 58, 38, 60, 38, 61, 62 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 62, 63 }, conformers { { x { { -31573, 10, -4 }, { -59085, 10, -4 }, { 57688, 10, -4 }, { 41445, 10, -4 }, { -23293, 10, -4 }, { -13583, 10, -4 }, { -3969, 10, -3 }, { -75304, 10, -4 }, { -7249, 10, -3 }, { -57873, 10, -4 }, { -19601, 10, -4 }, { -63702, 10, -4 }, { -4373, 10, -3 }, { -25871, 10, -4 }, { 2003, 10, -4 }, { -60909, 10, -4 }, { -5665, 10, -4 }, { 16396, 10, -4 }, { -17887, 10, -4 }, { -4008, 10, -4 }, { -47953, 10, -4 }, { -63167, 10, -4 }, { 22111, 10, -4 }, { 24549, 10, -4 }, { 44132, 10, -4 }, { -37257, 10, -4 }, { 35979, 10, -4 }, { 38416, 10, -4 }, { -52471, 10, -4 }, { -39516, 10, -4 }, { 64316, 10, -4 }, { 76878, 10, -4 }, { -23744, 10, -4 }, { 76581, 10, -4 }, { 88854, 10, -4 }, { 88258, 10, -4 }, { 100531, 10, -4 }, { 100234, 10, -4 }, { -77682, 10, -4 }, { -84063, 10, -4 }, { -8149, 10, -3 }, { -70487, 10, -4 }, { -591, 10, -2 }, { -63826, 10, -4 }, { -1291, 10, -4 }, { -22495, 10, -4 }, { 1655, 10, -4 }, { -46484, 10, -4 }, { -73211, 10, -4 }, { 16034, 10, -4 }, { 20578, 10, -4 }, { 44649, 10, -4 }, { -54229, 10, -4 }, { -31317, 10, -4 }, { 57884, 10, -4 }, { 6671, 10, -3 }, { 67305, 10, -4 }, { 8921, 10, -3 }, { 34316, 10, -4 }, { 88026, 10, -4 }, { 109855, 10, -4 }, { 109326, 10, -4 }, { -14133, 10, -4 } }, y { { -22988, 10, -4 }, { -10637, 10, -4 }, { -8576, 10, -4 }, { -6764, 10, -4 }, { 15781, 10, -4 }, { 23717, 10, -4 }, { -13762, 10, -4 }, { -3268, 10, -4 }, { 11703, 10, -4 }, { -21871, 10, -4 }, { -17084, 10, -4 }, { -11817, 10, -4 }, { -19099, 10, -4 }, { -12539, 10, -4 }, { -11222, 10, -4 }, { 16226, 10, -4 }, { -16513, 10, -4 }, { -10525, 10, -4 }, { -7238, 10, -4 }, { -664, 10, -3 }, { 16131, 10, -4 }, { 20515, 10, -4 }, { -8943, 10, -4 }, { -11445, 10, -4 }, { -9203, 10, -4 }, { 20327, 10, -4 }, { -8284, 10, -4 }, { -10783, 10, -4 }, { 2471, 10, -3 }, { 24618, 10, -4 }, { 1994, 10, -4 }, { 5563, 10, -4 }, { 2023, 10, -3 }, { 1533, 10, -3 }, { -892, 10, -4 }, { 18643, 10, -4 }, { 2421, 10, -4 }, { 12186, 10, -4 }, { -5757, 10, -4 }, { -5978, 10, -4 }, { 17329, 10, -4 }, { 14317, 10, -4 }, { -31864, 10, -4 }, { -21876, 10, -4 }, { -20477, 10, -4 }, { -3553, 10, -4 }, { -2168, 10, -4 }, { 12834, 10, -4 }, { 20613, 10, -4 }, { -7864, 10, -4 }, { -13021, 10, -4 }, { -11669, 10, -4 }, { 28038, 10, -4 }, { 2791, 10, -3 }, { 1086, 10, -3 }, { -1299, 10, -4 }, { 20408, 10, -4 }, { -8532, 10, -4 }, { -6333, 10, -4 }, { 26243, 10, -4 }, { -2609, 10, -4 }, { 14763, 10, -4 }, { 15703, 10, -4 } }, z { { 12018, 10, -4 }, { 25166, 10, -4 }, { -2411, 10, -4 }, { 20068, 10, -4 }, { 17164, 10, -4 }, { -1795, 10, -4 }, { -10658, 10, -4 }, { 8977, 10, -4 }, { 10221, 10, -4 }, { 397, 10, -3 }, { 1105, 10, -4 }, { 13809, 10, -4 }, { 632, 10, -4 }, { -10537, 10, -4 }, { -7683, 10, -4 }, { 1664, 10, -4 }, { 2728, 10, -4 }, { -6289, 10, -4 }, { -20904, 10, -4 }, { -19355, 10, -4 }, { 6835, 10, -4 }, { -11415, 10, -4 }, { 6337, 10, -4 }, { -1757, 10, -3 }, { -3598, 10, -4 }, { -1074, 10, -4 }, { 7683, 10, -4 }, { -16224, 10, -4 }, { -19325, 10, -4 }, { -14153, 10, -4 }, { -9324, 10, -4 }, { -1933, 10, -4 }, { 4305, 10, -4 }, { 8021, 10, -4 }, { -5015, 10, -4 }, { 14893, 10, -4 }, { 1857, 10, -4 }, { 11812, 10, -4 }, { -142, 10, -3 }, { 14979, 10, -4 }, { 7434, 10, -4 }, { 20693, 10, -4 }, { 8316, 10, -4 }, { -5226, 10, -4 }, { 11839, 10, -4 }, { -30026, 10, -4 }, { -27483, 10, -4 }, { 17082, 10, -4 }, { -15562, 10, -4 }, { 15285, 10, -4 }, { -2756, 10, -3 }, { -25081, 10, -4 }, { -29513, 10, -4 }, { -20482, 10, -4 }, { -10166, 10, -4 }, { -1951, 10, -3 }, { 10529, 10, -4 }, { -12736, 10, -4 }, { 26669, 10, -4 }, { 22648, 10, -4 }, { -538, 10, -4 }, { 17166, 10, -4 }, { 20675, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037C30A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1100051, 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 { 61029, 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 18409167692626140658", "10290309 65 18193844743951760863", "10554248 39 16558477388140685286", "10625338 86 18343302561024091840", "10930396 42 18187082854297837845", "11146346 60 16878219766742668820", "11456790 92 17821727265481443748", "12104220 1 17167865275042653579", "12664476 115 18202562891036257209", "13726171 33 18192997007454092745", "13811026 1 18342739616199074540", "14040222 275 15554448535484501008", "15183329 4 14261350228473645460", "16067689 68 16443066088752008763", "17686467 74 18198902694448687955", "18603816 31 14346087438170006385", "18608769 82 18343585156913303082", "21033648 29 17988629818757024810", "21792961 116 17560526106292007270", "21792965 68 18114734958491942909", "21792965 78 16056333718123478788", "4403749 210 18114457878047406277", "4616759 239 17749114430191156459", "54131252 71 18114166525100115720", "58083652 198 15502378966857950342", "6201320 215 18336823092226881680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75154, 10, -2 }, { 2929, 10, -2 }, { 278, 10, -2 }, { 187, 10, -2 }, { 6826, 10, -2 }, { 101, 10, -2 }, { -11, 10, -2 }, { 1266, 10, -2 }, { 1013, 10, -2 }, { -462, 10, -2 }, { -5, 10, -2 }, { -97, 10, -2 }, { -2, 10, -2 }, { 311, 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 { 1644608, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4086, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 119, 72, 55, 106, 38, 52, 63, 117, 54, 62, 109, 122, 7, 110, 17, 76, 26, 36, 115, 16, 125, 61, 103, 114, 67, 43, 79, 95, 126, 46, 13, 118, 34, 98, 29, 92, 94, 131, 82, 83, 9, 74, 85, 86, 64, 42, 53, 105, 81, 41, 77, 31, 50, 128, 5, 20, 101, 73, 127, 88, 71, 60, 113, 40, 56, 37, 57, 93, 51, 107, 121, 96, 130, 78, 24, 102, 97, 116, 90, 66, 2, 32, 87, 49, 124, 18, 111, 129, 30, 35, 108, 22, 112, 39, 10, 65, 14, 120, 69, 25, 80, 100, 59, 27, 28, 75, 70, 58, 91, 44, 68, 84, 4, 19, 11, 47, 45, 15, 12, 104, 123, 48, 21, 23, 99, 33, 3, 8, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.08", "10 0.24", "11 0.04", "12 0.45", "13 0.2", "14 0.23", "16 -0.14", "17 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.09", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.42", "32 -0.14", "33 0.63", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.53", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.45", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.5", "7 -0.57", "8 0.06", "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 { 1, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 33 anion", "5 1 7 11 13 14 rings", "6 11 14 15 17 19 20 rings", "6 16 21 22 26 29 30 rings", "6 18 23 24 25 27 28 rings", "6 32 34 35 36 37 38 rings" } } }, count { heavy-atom 38, 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 44 } } }