PC-Compounds ::= { { id { id cid 14957 }, 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, 76, 77, 78, 79 }, element { o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 39 }, aid2 { 13, 26, 15, 23, 17, 19, 17, 23, 26, 30, 34, 77, 39, 20, 30, 61, 36, 39, 78, 13, 14, 17, 40, 15, 41, 16, 42, 43, 21, 44, 18, 45, 46, 22, 47, 48, 20, 24, 49, 23, 50, 51, 52, 53, 25, 54, 55, 56, 57, 58, 29, 59, 60, 27, 28, 62, 63, 31, 32, 64, 65, 66, 67, 33, 68, 69, 70, 71, 72, 73, 34, 35, 36, 37, 74, 38, 38, 75, 76, 79 }, order { single, single, single, single, single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 17, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 15, bottom 12, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 21, bottom 13, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 20, bottom 24, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 10, top 19, bottom 23, below 50, 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, 76, 77, 78, 79 }, conformers { { x { { -40896, 10, -4 }, { -5132, 10, -4 }, { -5847, 10, -4 }, { -12673, 10, -4 }, { 8828, 10, -4 }, { -4848, 10, -3 }, { 33985, 10, -4 }, { 56289, 10, -4 }, { 103337, 10, -4 }, { 27516, 10, -4 }, { 8303, 10, -3 }, { -27677, 10, -4 }, { -28804, 10, -4 }, { -39494, 10, -4 }, { -17079, 10, -4 }, { -38811, 10, -4 }, { -14814, 10, -4 }, { -50802, 10, -4 }, { 8278, 10, -4 }, { 13388, 10, -4 }, { -1898, 10, -3 }, { -50378, 10, -4 }, { 6005, 10, -4 }, { 15101, 10, -4 }, { -62294, 10, -4 }, { -49938, 10, -4 }, { -61945, 10, -4 }, { -74848, 10, -4 }, { -61786, 10, -4 }, { 36805, 10, -4 }, { -86381, 10, -4 }, { -78466, 10, -4 }, { 5106, 10, -3 }, { 60305, 10, -4 }, { 55152, 10, -4 }, { 73641, 10, -4 }, { 68485, 10, -4 }, { 7773, 10, -3 }, { 96589, 10, -4 }, { -27766, 10, -4 }, { -28606, 10, -4 }, { -39693, 10, -4 }, { -48929, 10, -4 }, { -16177, 10, -4 }, { -2962, 10, -3 }, { -38651, 10, -4 }, { -60112, 10, -4 }, { -50883, 10, -4 }, { 9804, 10, -4 }, { 11207, 10, -4 }, { -10111, 10, -4 }, { -27635, 10, -4 }, { -20239, 10, -4 }, { -41097, 10, -4 }, { -50076, 10, -4 }, { 1383, 10, -3 }, { 10547, 10, -4 }, { 25788, 10, -4 }, { -62729, 10, -4 }, { -71586, 10, -4 }, { 30826, 10, -4 }, { -59555, 10, -4 }, { -63417, 10, -4 }, { -73387, 10, -4 }, { -52806, 10, -4 }, { -70527, 10, -4 }, { -61712, 10, -4 }, { -95575, 10, -4 }, { -84081, 10, -4 }, { -8836, 10, -3 }, { -79658, 10, -4 }, { -70833, 10, -4 }, { -87897, 10, -4 }, { 48075, 10, -4 }, { 71661, 10, -4 }, { 87863, 10, -4 }, { 46761, 10, -4 }, { 7945, 10, -3 }, { 101134, 10, -4 } }, y { { 18228, 10, -4 }, { 17464, 10, -4 }, { -9244, 10, -4 }, { -10623, 10, -4 }, { 20092, 10, -4 }, { 23534, 10, -4 }, { -378, 10, -3 }, { -18984, 10, -4 }, { -2908, 10, -4 }, { 545, 10, -3 }, { -13762, 10, -4 }, { -2017, 10, -4 }, { 13095, 10, -4 }, { -1013, 10, -3 }, { 21716, 10, -4 }, { -24614, 10, -4 }, { -8106, 10, -4 }, { -32615, 10, -4 }, { -10186, 10, -4 }, { 3351, 10, -4 }, { 36583, 10, -4 }, { -47067, 10, -4 }, { 14949, 10, -4 }, { -14461, 10, -4 }, { -55456, 10, -4 }, { 23182, 10, -4 }, { 2855, 10, -3 }, { 28371, 10, -4 }, { -69897, 10, -4 }, { 1654, 10, -4 }, { 34378, 10, -4 }, { 14165, 10, -4 }, { 4278, 10, -4 }, { -6145, 10, -4 }, { 17402, 10, -4 }, { -3444, 10, -4 }, { 20102, 10, -4 }, { 968, 10, -3 }, { -12785, 10, -4 }, { -3028, 10, -4 }, { 13836, 10, -4 }, { -9798, 10, -4 }, { -5766, 10, -4 }, { 20274, 10, -4 }, { -29447, 10, -4 }, { -2492, 10, -3 }, { -2788, 10, -3 }, { -32535, 10, -4 }, { -18129, 10, -4 }, { 3766, 10, -4 }, { 42212, 10, -4 }, { 4066, 10, -3 }, { 3839, 10, -3 }, { -51805, 10, -4 }, { -471, 10, -2 }, { -6895, 10, -4 }, { -23671, 10, -4 }, { -16303, 10, -4 }, { -55357, 10, -4 }, { -50871, 10, -4 }, { 9642, 10, -4 }, { 38779, 10, -4 }, { 22496, 10, -4 }, { 34471, 10, -4 }, { -74916, 10, -4 }, { -75401, 10, -4 }, { -70408, 10, -4 }, { 34613, 10, -4 }, { 4466, 10, -3 }, { 28569, 10, -4 }, { 7523, 10, -4 }, { 9853, 10, -4 }, { 14146, 10, -4 }, { 25634, 10, -4 }, { 30326, 10, -4 }, { 1256, 10, -3 }, { -19318, 10, -4 }, { -23111, 10, -4 }, { -22839, 10, -4 } }, z { { 5847, 10, -4 }, { -125, 10, -3 }, { 8485, 10, -4 }, { -13509, 10, -4 }, { 16979, 10, -4 }, { -15279, 10, -4 }, { -18942, 10, -4 }, { -6658, 10, -4 }, { 4938, 10, -4 }, { 1334, 10, -4 }, { -524, 10, -4 }, { 3676, 10, -4 }, { 249, 10, -4 }, { -1699, 10, -4 }, { 5571, 10, -4 }, { 3016, 10, -4 }, { -1732, 10, -4 }, { -2124, 10, -4 }, { 5293, 10, -4 }, { -247, 10, -4 }, { 2741, 10, -4 }, { 2889, 10, -4 }, { 6258, 10, -4 }, { 18283, 10, -4 }, { -1778, 10, -4 }, { -3138, 10, -4 }, { 4358, 10, -4 }, { -3984, 10, -4 }, { 2966, 10, -4 }, { -8294, 10, -4 }, { 4075, 10, -4 }, { -8393, 10, -4 }, { -5038, 10, -4 }, { -434, 10, -3 }, { -2667, 10, -4 }, { -1267, 10, -4 }, { 405, 10, -4 }, { 1106, 10, -4 }, { 2394, 10, -4 }, { 14619, 10, -4 }, { -10713, 10, -4 }, { -12666, 10, -4 }, { 1783, 10, -4 }, { 16414, 10, -4 }, { -483, 10, -4 }, { 13981, 10, -4 }, { 1221, 10, -4 }, { -1309, 10, -3 }, { -2121, 10, -4 }, { -11001, 10, -4 }, { 5847, 10, -4 }, { 8042, 10, -4 }, { -7991, 10, -4 }, { -545, 10, -4 }, { 13856, 10, -4 }, { 26101, 10, -4 }, { 22092, 10, -4 }, { 16844, 10, -4 }, { -12734, 10, -4 }, { 181, 10, -3 }, { 9984, 10, -4 }, { 7481, 10, -4 }, { 13391, 10, -4 }, { -12987, 10, -4 }, { -768, 10, -4 }, { -651, 10, -4 }, { 139, 10, -2 }, { -1871, 10, -4 }, { 7065, 10, -4 }, { 13148, 10, -4 }, { 238, 10, -4 }, { -14935, 10, -4 }, { -13968, 10, -4 }, { -3219, 10, -4 }, { 224, 10, -3 }, { 3534, 10, -4 }, { -8481, 10, -4 }, { -2352, 10, -4 }, { 2167, 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 "00003A6D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 905505, 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 { 60902, 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 { "10050765 1 18266740367085743433", "10411042 1 18122908887648920163", "12643181 29 18412262809363516489", "13540713 4 18129088099841614201", "13811026 1 18413109450491375228", "13947934 56 18409445916544892279", "15064986 266 18187655743100409474", "15131766 46 14493335190417529007", "15347591 1 18338799047528792648", "15890870 6 18338232667030365845", "20505436 4 17968374538514823435", "21130935 74 18412262853357739970", "23559900 14 18271800246429480640", "249057 3 18335704914850689292", "395649 100 18410851088490044287", "44280117 145 18337955708924180279", "4874694 18 18270959047251181806", "58083652 198 15554438622572933178", "6009941 240 18413108342532166142", "99344 41 18410293584666060086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73982, 10, -2 }, { 2843, 10, -2 }, { 638, 10, -2 }, { 105, 10, -2 }, { 4265, 10, -2 }, { 1192, 10, -2 }, { 0, 10, 0 }, { 231, 10, -2 }, { 191, 10, -2 }, { -2451, 10, -2 }, { -54, 10, -2 }, { 8, 10, -2 }, { -9, 10, -2 }, { 44, 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 { 1510671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4208, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 19, 20, 15, 40, 31, 41, 22, 16, 36, 35, 32, 39, 7, 9, 18, 21, 24, 25, 12, 11, 8, 2, 4, 28, 27, 33, 3, 29, 34, 6, 13, 17, 42, 37, 10, 5, 23, 30, 38, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.43", "10 -0.73", "11 -0.55", "12 0.06", "13 0.28", "15 0.28", "17 0.66", "19 0.28", "2 -0.43", "20 0.36", "23 0.66", "26 0.66", "27 0.06", "3 -0.43", "30 0.54", "33 0.09", "34 0.08", "35 -0.15", "36 0.12", "37 -0.15", "38 -0.15", "39 0.57", "4 -0.57", "5 -0.57", "6 -0.57", "61 0.37", "7 -0.57", "74 0.15", "75 0.15", "76 0.15", "77 0.45", "78 0.37", "79 0.06", "8 -0.53", "9 -0.57" } }, { 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 { 154, 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 10 donor", "1 11 donor", "1 29 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "3 28 31 32 hydrophobe", "5 14 16 18 22 25 hydrophobe", "6 33 34 35 36 37 38 rings" } } }, count { heavy-atom 39, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }