PC-Compound ::= { id { id cid 8042 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 16, 17, 16, 4, 5, 20, 21, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 44, 45, 46, 18, 19, 47, 48, 49, 50, 51, 52, 53 }, order { 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, single, single, single, single, single, single, 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 }, conformers { { x { { 60504, 10, -4 }, { 48569, 10, -4 }, { -27154, 10, -4 }, { -16283, 10, -4 }, { -40991, 10, -4 }, { -2403, 10, -4 }, { -52235, 10, -4 }, { 8428, 10, -4 }, { -66152, 10, -4 }, { 22255, 10, -4 }, { -77038, 10, -4 }, { 33681, 10, -4 }, { -90928, 10, -4 }, { 47563, 10, -4 }, { -101741, 10, -4 }, { 5195, 10, -3 }, { 65802, 10, -4 }, { 79766, 10, -4 }, { 56407, 10, -4 }, { -27076, 10, -4 }, { -25037, 10, -4 }, { -16513, 10, -4 }, { -18326, 10, -4 }, { -40961, 10, -4 }, { -43105, 10, -4 }, { -283, 10, -4 }, { -2228, 10, -4 }, { -50366, 10, -4 }, { -51965, 10, -4 }, { 6225, 10, -4 }, { 8418, 10, -4 }, { -67912, 10, -4 }, { -66637, 10, -4 }, { 22227, 10, -4 }, { 24176, 10, -4 }, { -7665, 10, -3 }, { -75146, 10, -4 }, { 33539, 10, -4 }, { 31832, 10, -4 }, { -92973, 10, -4 }, { -91315, 10, -4 }, { 55017, 10, -4 }, { 47548, 10, -4 }, { -100166, 10, -4 }, { -101834, 10, -4 }, { -111589, 10, -4 }, { 66813, 10, -4 }, { 79547, 10, -4 }, { 84204, 10, -4 }, { 86301, 10, -4 }, { 55051, 10, -4 }, { 60227, 10, -4 }, { 46471, 10, -4 } }, y { { 3657, 10, -4 }, { -1223, 10, -4 }, { -878, 10, -4 }, { -11082, 10, -4 }, { -5897, 10, -4 }, { -5952, 10, -4 }, { 4074, 10, -4 }, { -16297, 10, -4 }, { -1232, 10, -4 }, { -1129, 10, -3 }, { 8828, 10, -4 }, { -21031, 10, -4 }, { 3694, 10, -4 }, { -15923, 10, -4 }, { 13805, 10, -4 }, { -3759, 10, -4 }, { 15367, 10, -4 }, { 18067, 10, -4 }, { 2707, 10, -3 }, { 1115, 10, -4 }, { 8616, 10, -4 }, { -13226, 10, -4 }, { -20508, 10, -4 }, { -815, 10, -3 }, { -15323, 10, -4 }, { 3366, 10, -4 }, { -3613, 10, -4 }, { 13348, 10, -4 }, { 6664, 10, -4 }, { -25688, 10, -4 }, { -1848, 10, -3 }, { -10694, 10, -4 }, { -3358, 10, -4 }, { -923, 10, -3 }, { -1719, 10, -4 }, { 10781, 10, -4 }, { 18364, 10, -4 }, { -23365, 10, -4 }, { -30457, 10, -4 }, { -5716, 10, -4 }, { 1575, 10, -4 }, { -23776, 10, -4 }, { -13477, 10, -4 }, { 23223, 10, -4 }, { 15926, 10, -4 }, { 9923, 10, -4 }, { 13795, 10, -4 }, { 19531, 10, -4 }, { 26924, 10, -4 }, { 948, 10, -3 }, { 28774, 10, -4 }, { 36263, 10, -4 }, { 25045, 10, -4 } }, z { { -446, 10, -3 }, { 14659, 10, -4 }, { -2451, 10, -4 }, { 1, 10, -1 }, { 1736, 10, -4 }, { -288, 10, -3 }, { -1207, 10, -4 }, { 272, 10, -4 }, { 23, 10, -2 }, { -3916, 10, -4 }, { -1508, 10, -4 }, { -785, 10, -4 }, { 2281, 10, -4 }, { -4672, 10, -4 }, { -118, 10, -3 }, { 3177, 10, -4 }, { 1834, 10, -4 }, { -3558, 10, -4 }, { -644, 10, -4 }, { -13233, 10, -4 }, { 2615, 10, -4 }, { 11754, 10, -4 }, { -4223, 10, -4 }, { 12473, 10, -4 }, { -3466, 10, -4 }, { 2502, 10, -4 }, { -13594, 10, -4 }, { 4346, 10, -4 }, { -11866, 10, -4 }, { -4944, 10, -4 }, { 11018, 10, -4 }, { -2957, 10, -4 }, { 13047, 10, -4 }, { -14694, 10, -4 }, { 1081, 10, -4 }, { -12294, 10, -4 }, { 3573, 10, -4 }, { 9934, 10, -4 }, { -6079, 10, -4 }, { -2958, 10, -4 }, { 1303, 10, -3 }, { -3001, 10, -4 }, { -1536, 10, -3 }, { 4173, 10, -4 }, { -11919, 10, -4 }, { 16, 10, -2 }, { 12649, 10, -4 }, { -14413, 10, -4 }, { 109, 10, -3 }, { -1679, 10, -4 }, { -11382, 10, -4 }, { 39, 10, -2 }, { 3489, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001F6A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 24703, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 18040715870386376099", "11315181 36 18202004314530707099", "11638347 137 16515680018593981802", "125118 31 18411982421330166369", "12592606 108 9007065664162639404", "14026016 60 15553903091949582476", "14142895 15 18342174510056058727", "14251757 52 18408321090142328217", "14251764 46 14045736006635569399", "14428016 248 17917999352774280497", "14617042 71 18336551598258567668", "155225 1 18412263956584157528", "155225 6 17972606756302588980", "15690457 1 10737284658117317305", "16087824 20 18409731807882860588", "16120349 18 18411696600020560493", "1754911 235 18131070441880609493", "195137 175 17775291543602541113", "20157964 124 18411983542385215318", "2026 5 9150910359673437552", "20281389 69 18187081728636162927", "20771845 171 17131841932294715382", "20812841 46 18187361009844895810", "21095086 128 8862936174895551729", "21095123 145 17132114676795292383", "21130991 4 11671518759707594316", "21150785 3 17346880044531670143", "22224240 67 18040435478269406091", "23524908 199 17775015579559514492", "246663 6 11383832671474656887", "28498 318 9943807777318387835", "33532 11 9007054660941898953", "34797466 226 18202286866099115526", "4073 2 18408325501734001099", "444735 82 18334580131171087773", "445580 126 18341606036974940562", "5047190 47 17916298505805295680", "59521506 201 17129280229844730160", "59682541 35 17822015320300027161", "59682541 52 16343714222962341814", "60111433 81 17914047857802702056", "67123 10 18412544311207166383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37927, 10, -2 }, { 3269, 10, -2 }, { 218, 10, -2 }, { 75, 10, -2 }, { 5329, 10, -2 }, { 67, 10, -2 }, { -1, 10, -1 }, { 2265, 10, -2 }, { -13, 10, -2 }, { -487, 10, -2 }, { 16, 10, -2 }, { -51, 10, -2 }, { -2, 10, -2 }, { 13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 693194, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2418, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 82, 2, 41, 53, 89, 78, 34, 79, 65, 59, 86, 40, 75, 19, 27, 77, 13, 49, 33, 88, 39, 44, 92, 111, 109, 71, 68, 32, 113, 95, 61, 80, 31, 110, 100, 72, 38, 112, 57, 97, 103, 46, 56, 87, 70, 102, 67, 9, 6, 36, 106, 74, 22, 14, 116, 115, 101, 96, 94, 17, 55, 48, 76, 12, 69, 24, 117, 26, 73, 15, 16, 21, 18, 29, 108, 114, 93, 81, 98, 51, 104, 42, 91, 62, 64, 50, 20, 85, 45, 28, 63, 107, 52, 43, 35, 7, 11, 66, 90, 99, 83, 3, 58, 37, 10, 5, 54, 8, 23, 47, 4, 25, 30, 60, 105 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 -0.43", "14 0.06", "16 0.66", "17 0.28", "2 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 15 hydrophobe", "1 2 acceptor", "3 17 18 19 hydrophobe" } } }, count { heavy-atom 19, 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 } }