PC-Compounds ::= { { id { id cid 70036052 }, 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, 80, 81 }, element { cl, s, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 35, 36, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 29, 38, 42, 15, 17, 18, 60, 20, 30, 39, 27, 33, 40, 37, 41, 37, 14, 16, 20, 27, 32, 62, 14, 18, 21, 22, 43, 44, 20, 23, 45, 19, 25, 19, 24, 46, 47, 48, 26, 49, 50, 51, 52, 53, 54, 27, 55, 56, 30, 31, 28, 57, 29, 58, 29, 59, 33, 34, 61, 35, 37, 63, 36, 36, 64, 38, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 20, bottom 23, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 24, bottom 19, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 12, top 37, bottom 35, below 63, parity counterclockwise, 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, 80, 81 }, conformers { { x { { 44106, 10, -4 }, { -51276, 10, -4 }, { 2141, 10, -4 }, { 38027, 10, -4 }, { 953, 10, -3 }, { -3021, 10, -4 }, { -21785, 10, -4 }, { 1861, 10, -4 }, { -7141, 10, -3 }, { -59118, 10, -4 }, { 25548, 10, -4 }, { -3547, 10, -3 }, { 4272, 10, -3 }, { 36178, 10, -4 }, { 1318, 10, -4 }, { 29518, 10, -4 }, { 9219, 10, -4 }, { 32128, 10, -4 }, { 21968, 10, -4 }, { 1235, 10, -3 }, { 49526, 10, -4 }, { 53559, 10, -4 }, { -12476, 10, -4 }, { 11741, 10, -4 }, { 41793, 10, -4 }, { 26716, 10, -4 }, { -2349, 10, -3 }, { 46322, 10, -4 }, { 38718, 10, -4 }, { 5483, 10, -4 }, { 20431, 10, -4 }, { -47626, 10, -4 }, { 7914, 10, -4 }, { 22862, 10, -4 }, { -48904, 10, -4 }, { 16604, 10, -4 }, { -59863, 10, -4 }, { -49749, 10, -4 }, { -16784, 10, -4 }, { 4899, 10, -4 }, { -83382, 10, -4 }, { -68826, 10, -4 }, { 31809, 10, -4 }, { 43596, 10, -4 }, { 3011, 10, -4 }, { 2277, 10, -4 }, { 27607, 10, -4 }, { 24041, 10, -4 }, { 57301, 10, -4 }, { 54642, 10, -4 }, { 42801, 10, -4 }, { 61058, 10, -4 }, { 58833, 10, -4 }, { 49187, 10, -4 }, { -14472, 10, -4 }, { -13003, 10, -4 }, { 48203, 10, -4 }, { 20871, 10, -4 }, { 55747, 10, -4 }, { 30925, 10, -4 }, { 25041, 10, -4 }, { -3585, 10, -3 }, { -47291, 10, -4 }, { 29561, 10, -4 }, { -57777, 10, -4 }, { -40269, 10, -4 }, { 18951, 10, -4 }, { -40589, 10, -4 }, { -58121, 10, -4 }, { -21888, 10, -4 }, { -21325, 10, -4 }, { -17984, 10, -4 }, { -764, 10, -4 }, { 15499, 10, -4 }, { 1551, 10, -4 }, { -82893, 10, -4 }, { -84909, 10, -4 }, { -91798, 10, -4 }, { -71904, 10, -4 }, { -74866, 10, -4 }, { -70709, 10, -4 } }, y { { 14419, 10, -4 }, { 22667, 10, -4 }, { -5191, 10, -4 }, { -10474, 10, -4 }, { -33706, 10, -4 }, { 29236, 10, -4 }, { -12085, 10, -4 }, { 51474, 10, -4 }, { -14224, 10, -4 }, { -28487, 10, -4 }, { -21836, 10, -4 }, { -17015, 10, -4 }, { -21259, 10, -4 }, { -29175, 10, -4 }, { -18329, 10, -4 }, { -12474, 10, -4 }, { 3889, 10, -4 }, { -17551, 10, -4 }, { -1188, 10, -4 }, { -25248, 10, -4 }, { -852, 10, -3 }, { -30177, 10, -4 }, { -23828, 10, -4 }, { 16249, 10, -4 }, { -14759, 10, -4 }, { 691, 10, -3 }, { -16984, 10, -4 }, { -6559, 10, -4 }, { 4267, 10, -4 }, { 28351, 10, -4 }, { 1539, 10, -3 }, { -11137, 10, -4 }, { 39594, 10, -4 }, { 26634, 10, -4 }, { 3559, 10, -4 }, { 38736, 10, -4 }, { -18979, 10, -4 }, { 5141, 10, -4 }, { 26479, 10, -4 }, { 62468, 10, -4 }, { -21094, 10, -4 }, { 24815, 10, -4 }, { -3826, 10, -3 }, { -33345, 10, -4 }, { -1891, 10, -3 }, { 6166, 10, -4 }, { -2665, 10, -3 }, { -11462, 10, -4 }, { -11031, 10, -4 }, { -32, 10, -2 }, { -1331, 10, -4 }, { -33199, 10, -4 }, { -24972, 10, -4 }, { -39296, 10, -4 }, { -22619, 10, -4 }, { -34537, 10, -4 }, { -23254, 10, -4 }, { 15578, 10, -4 }, { -8894, 10, -4 }, { -8555, 10, -4 }, { 6061, 10, -4 }, { -21355, 10, -4 }, { -11775, 10, -4 }, { 25924, 10, -4 }, { 7856, 10, -4 }, { 911, 10, -3 }, { 47034, 10, -4 }, { 1426, 10, -4 }, { -423, 10, -4 }, { 25482, 10, -4 }, { 34747, 10, -4 }, { 17153, 10, -4 }, { 71083, 10, -4 }, { 65179, 10, -4 }, { 60631, 10, -4 }, { -31568, 10, -4 }, { -20343, 10, -4 }, { -16305, 10, -4 }, { 34841, 10, -4 }, { 1754, 10, -3 }, { 23858, 10, -4 } }, z { { -44203, 10, -4 }, { 16797, 10, -4 }, { 753, 10, -4 }, { 39846, 10, -4 }, { 11746, 10, -4 }, { -12729, 10, -4 }, { -20126, 10, -4 }, { 2986, 10, -4 }, { -8033, 10, -4 }, { 5143, 10, -4 }, { -125, 10, -4 }, { -2001, 10, -4 }, { 18382, 10, -4 }, { 6824, 10, -4 }, { -4459, 10, -4 }, { -10373, 10, -4 }, { -7586, 10, -4 }, { 29003, 10, -4 }, { -14285, 10, -4 }, { 3192, 10, -4 }, { 13017, 10, -4 }, { 24771, 10, -4 }, { -1137, 10, -4 }, { 885, 10, -4 }, { -17053, 10, -4 }, { -24919, 10, -4 }, { -8994, 10, -4 }, { -27406, 10, -4 }, { -31418, 10, -4 }, { -2102, 10, -4 }, { 11763, 10, -4 }, { -7144, 10, -4 }, { 5785, 10, -4 }, { 19651, 10, -4 }, { -2926, 10, -4 }, { 16662, 10, -4 }, { -2577, 10, -4 }, { 12258, 10, -4 }, { -10238, 10, -4 }, { 11551, 10, -4 }, { -4242, 10, -4 }, { 13056, 10, -4 }, { 11195, 10, -4 }, { -2, 10, -4 }, { -15275, 10, -4 }, { -15767, 10, -4 }, { 33121, 10, -4 }, { 24976, 10, -4 }, { 5716, 10, -4 }, { 21134, 10, -4 }, { 8477, 10, -4 }, { 1737, 10, -3 }, { 32841, 10, -4 }, { 2899, 10, -3 }, { 959, 10, -3 }, { -3434, 10, -4 }, { -15024, 10, -4 }, { -27996, 10, -4 }, { -32291, 10, -4 }, { 46204, 10, -4 }, { 14449, 10, -4 }, { 7178, 10, -4 }, { -18089, 10, -4 }, { 28173, 10, -4 }, { -7717, 10, -4 }, { -6761, 10, -4 }, { 23238, 10, -4 }, { 16964, 10, -4 }, { 16578, 10, -4 }, { -19855, 10, -4 }, { -4691, 10, -4 }, { -464, 10, -3 }, { 7861, 10, -4 }, { 11037, 10, -4 }, { 21818, 10, -4 }, { -7369, 10, -4 }, { 6567, 10, -4 }, { -9315, 10, -4 }, { 16151, 10, -4 }, { 18543, 10, -4 }, { 234, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042CAA5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1537297, 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 { 71064, 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 { "10305334 12 17401460033969212672", "10439779 11 18340762736651169283", "10675989 125 17970085502919432916", "11456790 92 18187928336280041811", "12107698 1 17988374753792381799", "12293681 160 18046939196926769164", "12422481 6 18200861890703151899", "12788726 201 18265629692768588246", "131258 38 18114446950949940162", "13560911 43 18341899623638217137", "14040222 75 18055910992101808053", "14068700 675 18188204274743954570", "14849402 71 18338791350804259267", "14955137 171 18336252483914677314", "15336146 87 18411135845232939439", "15420108 30 17483939842569942006", "20764821 26 18339069393933749820", "3552219 110 17969201393013491306", "376196 1 17192913493968956464", "508180 173 18128561360298054819", "513532 50 18200877408515028622", "6086070 43 18341896273658873133" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 81314, 10, -2 }, { 1486, 10, -2 }, { 612, 10, -2 }, { 332, 10, -2 }, { 3247, 10, -2 }, { 921, 10, -2 }, { 94, 10, -2 }, { -1097, 10, -2 }, { -18, 10, -2 }, { 42, 10, -2 }, { -318, 10, -2 }, { -747, 10, -2 }, { 8, 10, -2 }, { -4, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1675383, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4723, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 17, 7, 14, 18, 11, 12, 6, 5, 8, 9, 3, 16, 15, 13, 19, 2, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.18", "10 -0.57", "11 -0.48", "12 -0.73", "14 0.3", "15 0.34", "16 0.12", "17 0.57", "18 0.28", "19 -0.14", "2 -0.46", "20 0.57", "23 0.06", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.57", "28 -0.15", "29 0.18", "3 -0.56", "30 0.08", "31 -0.15", "32 0.36", "33 0.08", "34 -0.15", "36 -0.15", "37 0.66", "38 0.23", "39 0.28", "4 -0.68", "40 0.28", "41 0.28", "42 0.23", "5 -0.57", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.4", "61 0.15", "62 0.37", "64 0.15", "67 0.15", "7 -0.57", "8 -0.36", "9 -0.43" } }, { 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 { 158, 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 { "14", "1 10 acceptor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 42 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 13 21 22 hydrophobe", "6 16 19 25 26 28 29 rings", "6 24 30 31 33 34 36 rings", "7 3 11 15 16 17 19 20 rings" } } }, count { heavy-atom 42, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }