PC-Compounds ::= { { id { id cid 16681904 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { cl, o, 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, 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, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 30, 30, 31, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44 }, aid2 { 29, 7, 10, 16, 17, 32, 12, 13, 17, 15, 16, 52, 53, 24, 32, 62, 11, 12, 14, 13, 45, 46, 47, 48, 16, 49, 15, 50, 51, 18, 19, 20, 21, 22, 23, 24, 54, 25, 55, 27, 56, 28, 57, 26, 26, 58, 59, 29, 60, 29, 61, 31, 33, 34, 63, 32, 64, 65, 35, 37, 36, 38, 39, 66, 40, 67, 41, 68, 42, 69, 43, 70, 44, 71, 43, 72, 44, 73, 74, 75 }, order { single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 13, above 6, top 11, bottom 16, below 49, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -63059, 10, -4 }, { -2964, 10, -3 }, { -60953, 10, -4 }, { -82289, 10, -4 }, { 41817, 10, -4 }, { -6025, 10, -3 }, { -17164, 10, -4 }, { -63803, 10, -4 }, { 27922, 10, -4 }, { -3868, 10, -3 }, { -49238, 10, -4 }, { -46946, 10, -4 }, { -61577, 10, -4 }, { -29805, 10, -4 }, { -17262, 10, -4 }, { -62113, 10, -4 }, { -7114, 10, -3 }, { -5875, 10, -4 }, { -69154, 10, -4 }, { 5651, 10, -4 }, { -6657, 10, -4 }, { -7161, 10, -3 }, { -64808, 10, -4 }, { 16392, 10, -4 }, { 4087, 10, -4 }, { 15611, 10, -4 }, { -6972, 10, -3 }, { -62918, 10, -4 }, { -65375, 10, -4 }, { 59484, 10, -4 }, { 50059, 10, -4 }, { 39614, 10, -4 }, { 67409, 10, -4 }, { 68583, 10, -4 }, { 79852, 10, -4 }, { 72774, 10, -4 }, { 62219, 10, -4 }, { 72714, 10, -4 }, { 87105, 10, -4 }, { 81095, 10, -4 }, { 69472, 10, -4 }, { 81036, 10, -4 }, { 81915, 10, -4 }, { 85227, 10, -4 }, { -45828, 10, -4 }, { -51446, 10, -4 }, { -42874, 10, -4 }, { -47912, 10, -4 }, { -70887, 10, -4 }, { -27987, 10, -4 }, { -33492, 10, -4 }, { -64237, 10, -4 }, { -64801, 10, -4 }, { 6372, 10, -4 }, { -15406, 10, -4 }, { -74993, 10, -4 }, { -62859, 10, -4 }, { 3482, 10, -4 }, { 23512, 10, -4 }, { -71673, 10, -4 }, { -59527, 10, -4 }, { 27736, 10, -4 }, { 52968, 10, -4 }, { 44983, 10, -4 }, { 55554, 10, -4 }, { 84151, 10, -4 }, { 69641, 10, -4 }, { 52558, 10, -4 }, { 69785, 10, -4 }, { 9677, 10, -3 }, { 84365, 10, -4 }, { 65432, 10, -4 }, { 84282, 10, -4 }, { 87557, 10, -4 }, { 91715, 10, -4 } }, y { { 5557, 10, -3 }, { -4453, 10, -4 }, { -27409, 10, -4 }, { -4611, 10, -4 }, { -4318, 10, -4 }, { -5688, 10, -4 }, { -2932, 10, -4 }, { -41729, 10, -4 }, { 1985, 10, -4 }, { -10527, 10, -4 }, { -18751, 10, -4 }, { 166, 10, -4 }, { -18131, 10, -4 }, { -18645, 10, -4 }, { -10729, 10, -4 }, { -29335, 10, -4 }, { 375, 10, -4 }, { -12014, 10, -4 }, { 13932, 10, -4 }, { -4404, 10, -4 }, { -20847, 10, -4 }, { 25008, 10, -4 }, { 15732, 10, -4 }, { -5627, 10, -4 }, { -22071, 10, -4 }, { -1446, 10, -3 }, { 37885, 10, -4 }, { 28609, 10, -4 }, { 39686, 10, -4 }, { 4922, 10, -4 }, { 11838, 10, -4 }, { 213, 10, -3 }, { -6505, 10, -4 }, { 14592, 10, -4 }, { -4014, 10, -4 }, { 11587, 10, -4 }, { -19451, 10, -4 }, { 26438, 10, -4 }, { -14469, 10, -4 }, { 2043, 10, -3 }, { -29907, 10, -4 }, { 35281, 10, -4 }, { -27415, 10, -4 }, { 32277, 10, -4 }, { -28886, 10, -4 }, { -13917, 10, -4 }, { 3008, 10, -4 }, { 9254, 10, -4 }, { -18093, 10, -4 }, { -28778, 10, -4 }, { -18968, 10, -4 }, { -50092, 10, -4 }, { -43018, 10, -4 }, { 2517, 10, -4 }, { -2701, 10, -3 }, { 23715, 10, -4 }, { 7166, 10, -4 }, { -28973, 10, -4 }, { -15983, 10, -4 }, { 46423, 10, -4 }, { 2986, 10, -3 }, { 8101, 10, -4 }, { 493, 10, -4 }, { 20406, 10, -4 }, { 15652, 10, -4 }, { 5933, 10, -4 }, { 2386, 10, -4 }, { -21562, 10, -4 }, { 29068, 10, -4 }, { -12525, 10, -4 }, { 18089, 10, -4 }, { -39988, 10, -4 }, { 4449, 10, -3 }, { -35554, 10, -4 }, { 39156, 10, -4 } }, z { { 20313, 10, -4 }, { -25465, 10, -4 }, { 7242, 10, -4 }, { 156, 10, -4 }, { 23554, 10, -4 }, { -7337, 10, -4 }, { -1896, 10, -3 }, { -1054, 10, -3 }, { 5628, 10, -4 }, { -16199, 10, -4 }, { -23674, 10, -4 }, { -9003, 10, -4 }, { -14773, 10, -4 }, { -6973, 10, -4 }, { -8617, 10, -4 }, { -4836, 10, -4 }, { -1204, 10, -4 }, { 72, 10, -3 }, { 4084, 10, -4 }, { -1236, 10, -4 }, { 11487, 10, -4 }, { -4031, 10, -4 }, { 17216, 10, -4 }, { 7576, 10, -4 }, { 20299, 10, -4 }, { 18343, 10, -4 }, { 987, 10, -4 }, { 22234, 10, -4 }, { 14119, 10, -4 }, { -2151, 10, -4 }, { 7978, 10, -4 }, { 13338, 10, -4 }, { 4094, 10, -4 }, { -9655, 10, -4 }, { 9883, 10, -4 }, { -22616, 10, -4 }, { 4018, 10, -4 }, { -356, 10, -3 }, { 15597, 10, -4 }, { -29481, 10, -4 }, { 9732, 10, -4 }, { -10425, 10, -4 }, { 15522, 10, -4 }, { -23385, 10, -4 }, { -26011, 10, -4 }, { -33286, 10, -4 }, { 753, 10, -4 }, { -15054, 10, -4 }, { -20555, 10, -4 }, { -10695, 10, -4 }, { 3296, 10, -4 }, { -4811, 10, -4 }, { -20558, 10, -4 }, { -9594, 10, -4 }, { 13292, 10, -4 }, { -14279, 10, -4 }, { 23618, 10, -4 }, { 28665, 10, -4 }, { 25562, 10, -4 }, { -5451, 10, -4 }, { 32485, 10, -4 }, { -2505, 10, -4 }, { -9843, 10, -4 }, { 3373, 10, -4 }, { 16677, 10, -4 }, { 1036, 10, -3 }, { -27475, 10, -4 }, { -488, 10, -4 }, { 6551, 10, -4 }, { 20154, 10, -4 }, { -39569, 10, -4 }, { 9671, 10, -4 }, { -567, 10, -3 }, { 19982, 10, -4 }, { -28727, 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 "00FE8BB000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1476725, 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 { 60921, 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 { "11007060 377 16950274131244991875", "11181472 205 18410581661118053884", "12373685 5 9943802301066410412", "12539765 74 18408606955230477366", "12664476 115 17418366988214452235", "15183329 4 17203612609616595302", "15554971 5 18334566967227856190", "1577012 14 18408888451481018388", "19611394 137 14490482967113361861", "21223535 225 17917418818217245257", "23522609 53 18335704914190643648", "2747138 104 15285639872126335476", "3711267 37 18335138674556680164", "3986486 107 18339092583638652724", "4173938 188 16805890701809142979", "48014 12 18202286871380909873", "5109719 28 16515684481465896396", "6201320 215 17846212203635803481", "6698420 124 18113059324652529314", "6703917 75 18335424607836233187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86397, 10, -2 }, { 3523, 10, -2 }, { 532, 10, -2 }, { 253, 10, -2 }, { 2423, 10, -2 }, { 504, 10, -2 }, { -68, 10, -2 }, { 1768, 10, -2 }, { -269, 10, -2 }, { -708, 10, -2 }, { 117, 10, -2 }, { 167, 10, -2 }, { 73, 10, -2 }, { -1216, 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 { 1892024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 467, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 105, 81, 59, 56, 78, 43, 15, 95, 116, 94, 27, 45, 92, 113, 47, 114, 88, 124, 103, 84, 16, 68, 2, 102, 117, 120, 51, 60, 40, 41, 52, 66, 36, 79, 31, 89, 21, 19, 22, 7, 119, 69, 62, 32, 55, 26, 109, 23, 54, 61, 118, 74, 49, 83, 33, 14, 35, 82, 37, 17, 85, 115, 64, 107, 48, 97, 87, 53, 96, 110, 121, 29, 63, 11, 25, 67, 77, 112, 24, 122, 73, 104, 70, 38, 12, 90, 108, 111, 57, 65, 106, 91, 9, 44, 46, 8, 34, 30, 123, 39, 28, 13, 100, 10, 86, 20, 80, 1, 71, 93, 98, 72, 6, 18, 76, 3, 101, 50, 58, 75, 42, 5, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "64", "1 -0.18", "10 0.28", "12 0.3", "13 0.36", "14 0.06", "15 0.3", "16 0.57", "17 0.54", "18 0.09", "19 0.09", "2 -0.22", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.57", "30 0.29", "31 0.06", "32 0.57", "33 -0.14", "34 -0.14", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "5 -0.57", "52 0.37", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.37", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.51", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "8 -0.8", "9 -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 { 112, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 2 7 10 14 15 rings", "5 6 10 11 12 13 rings", "6 18 20 21 24 25 26 rings", "6 19 22 23 27 28 29 rings", "6 33 35 37 39 41 43 rings", "6 34 36 38 40 42 44 rings" } } }, count { heavy-atom 44, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }