PC-Compounds ::= { { id { id cid 24881465 }, 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 }, element { f, o, o, o, n, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 18, 19, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 16, 20, 8, 58, 16, 17, 45, 7, 19, 21, 9, 20, 55, 27, 11, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 20, 43, 44, 22, 23, 19, 22, 24, 27, 25, 46, 47, 48, 26, 49, 26, 50, 28, 29, 51, 52, 30, 53, 31, 54, 32, 56, 32, 57 }, order { single, double, double, 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, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -19907, 10, -4 }, { 7508, 10, -4 }, { -60907, 10, -4 }, { -80147, 10, -4 }, { 8217, 10, -4 }, { 40423, 10, -4 }, { 49028, 10, -4 }, { -73671, 10, -4 }, { 5803, 10, -3 }, { -26439, 10, -4 }, { -38596, 10, -4 }, { -20071, 10, -4 }, { -45153, 10, -4 }, { -8104, 10, -4 }, { -57511, 10, -4 }, { 3488, 10, -4 }, { 18834, 10, -4 }, { 36358, 10, -4 }, { 43663, 10, -4 }, { -64111, 10, -4 }, { 29438, 10, -4 }, { 25897, 10, -4 }, { 22233, 10, -4 }, { 39756, 10, -4 }, { 16235, 10, -4 }, { 32695, 10, -4 }, { 54886, 10, -4 }, { 5408, 10, -4 }, { 14854, 10, -4 }, { -68, 10, -2 }, { 2646, 10, -4 }, { -8181, 10, -4 }, { -19106, 10, -4 }, { -29469, 10, -4 }, { -35537, 10, -4 }, { -45917, 10, -4 }, { -17244, 10, -4 }, { -27554, 10, -4 }, { -37918, 10, -4 }, { -47966, 10, -4 }, { -1119, 10, -3 }, { -4352, 10, -4 }, { -54796, 10, -4 }, { -64802, 10, -4 }, { 3854, 10, -4 }, { 29051, 10, -4 }, { 31738, 10, -4 }, { 2375, 10, -3 }, { 16808, 10, -4 }, { 47878, 10, -4 }, { 35338, 10, -4 }, { 60803, 10, -4 }, { 6338, 10, -4 }, { 23145, 10, -4 }, { -77261, 10, -4 }, { -15217, 10, -4 }, { 1561, 10, -4 }, { -74851, 10, -4 } }, y { { 2029, 10, -3 }, { -15971, 10, -4 }, { 16101, 10, -4 }, { 21796, 10, -4 }, { -29193, 10, -4 }, { 17339, 10, -4 }, { 2556, 10, -3 }, { 9373, 10, -4 }, { 17945, 10, -4 }, { -19924, 10, -4 }, { -1996, 10, -3 }, { -33828, 10, -4 }, { -6135, 10, -4 }, { -34168, 10, -4 }, { -5935, 10, -4 }, { -25286, 10, -4 }, { -23449, 10, -4 }, { -6948, 10, -4 }, { 4268, 10, -4 }, { 7692, 10, -4 }, { 22816, 10, -4 }, { -12607, 10, -4 }, { -28633, 10, -4 }, { -12133, 10, -4 }, { 22137, 10, -4 }, { -22976, 10, -4 }, { 4878, 10, -4 }, { 15536, 10, -4 }, { 28116, 10, -4 }, { 14912, 10, -4 }, { 27493, 10, -4 }, { 2089, 10, -3 }, { -12674, 10, -4 }, { -16658, 10, -4 }, { -23022, 10, -4 }, { -27315, 10, -4 }, { -37177, 10, -4 }, { -40971, 10, -4 }, { 1246, 10, -4 }, { -2948, 10, -4 }, { -31079, 10, -4 }, { -44441, 10, -4 }, { -8727, 10, -4 }, { -13364, 10, -4 }, { -37241, 10, -4 }, { 17471, 10, -4 }, { 33279, 10, -4 }, { -8185, 10, -4 }, { -37075, 10, -4 }, { -783, 10, -3 }, { -27009, 10, -4 }, { -3247, 10, -4 }, { 10828, 10, -4 }, { 33379, 10, -4 }, { 2237, 10, -4 }, { 9789, 10, -4 }, { 3216, 10, -3 }, { 26429, 10, -4 } }, z { { 16102, 10, -4 }, { 21964, 10, -4 }, { -1871, 10, -3 }, { -518, 10, -4 }, { 2577, 10, -4 }, { -3471, 10, -4 }, { 2751, 10, -4 }, { -643, 10, -4 }, { 8874, 10, -4 }, { 907, 10, -3 }, { -229, 10, -4 }, { 9925, 10, -4 }, { -846, 10, -4 }, { 19424, 10, -4 }, { -9829, 10, -4 }, { 15073, 10, -4 }, { -4811, 10, -4 }, { -6892, 10, -4 }, { -1511, 10, -4 }, { -10337, 10, -4 }, { -1105, 10, -3 }, { 397, 10, -4 }, { -17307, 10, -4 }, { -19387, 10, -4 }, { -3782, 10, -4 }, { -24595, 10, -4 }, { 6361, 10, -4 }, { -9591, 10, -4 }, { 8746, 10, -4 }, { -2873, 10, -4 }, { 15463, 10, -4 }, { 9654, 10, -4 }, { 5377, 10, -4 }, { 19091, 10, -4 }, { -10304, 10, -4 }, { 3318, 10, -4 }, { -115, 10, -4 }, { 13579, 10, -4 }, { -4503, 10, -4 }, { 927, 10, -3 }, { 2948, 10, -3 }, { 20246, 10, -4 }, { -2008, 10, -3 }, { -6374, 10, -4 }, { -1854, 10, -4 }, { -20613, 10, -4 }, { -13419, 10, -4 }, { 10031, 10, -4 }, { -21484, 10, -4 }, { -25198, 10, -4 }, { -34326, 10, -4 }, { 10313, 10, -4 }, { -19341, 10, -4 }, { 13391, 10, -4 }, { 5594, 10, -4 }, { -7421, 10, -4 }, { 25208, 10, -4 }, { 6193, 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 "017BA93900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 645383, 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 { 45671, 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 { "10675989 125 18335981965646529489", "108634 29 18337121141545509070", "11578080 2 13191204469459611140", "13402501 40 18336546143591540046", "13617811 41 17458344118525101125", "14114211 68 17532677649376102831", "14681490 219 18343018870556685449", "15238133 3 17895477063606591190", "15351339 4 18411129217982585209", "18608769 82 18116434924872884603", "20715895 44 18334294292338331186", "20775438 99 18271528610858672822", "21133410 38 17845110505753362947", "27425 322 16227173802251830173", "4093350 32 17846499201850558399", "437795 51 18261968379789760883", "513532 50 18130772491372590387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60876, 10, -2 }, { 1457, 10, -2 }, { 473, 10, -2 }, { 19, 10, -1 }, { 272, 10, -1 }, { 132, 10, -2 }, { -15, 10, -2 }, { -858, 10, -2 }, { -523, 10, -2 }, { -6, 10, -1 }, { 121, 10, -2 }, { -44, 10, -2 }, { 1, 10, 0 }, { 256, 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 { 1280029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3433, 10, -1 } } } } }, 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 { 1, 95, 115, 67, 54, 130, 125, 42, 93, 35, 4, 98, 57, 78, 23, 74, 32, 80, 121, 38, 117, 47, 82, 128, 87, 69, 101, 56, 53, 71, 85, 34, 27, 5, 15, 111, 123, 58, 61, 84, 89, 12, 76, 55, 100, 120, 105, 127, 65, 50, 16, 49, 8, 30, 41, 68, 29, 37, 124, 33, 77, 131, 118, 109, 9, 108, 44, 122, 39, 31, 20, 126, 96, 51, 25, 10, 2, 79, 3, 92, 112, 103, 45, 75, 73, 28, 7, 48, 62, 52, 110, 107, 13, 46, 21, 83, 119, 24, 99, 106, 64, 26, 59, 14, 60, 116, 88, 17, 102, 104, 66, 40, 94, 63, 97, 6, 70, 91, 22, 114, 11, 129, 43, 72, 90, 36, 19, 81, 113, 18, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "14 0.06", "15 0.06", "16 0.57", "17 0.12", "18 0.05", "19 -0.2", "2 -0.57", "20 0.57", "21 0.4", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.19", "4 -0.44", "45 0.37", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.4", "6 0.31", "7 -0.42", "8 -0.39", "9 -0.23" } }, { 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 { 13, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 8 donor", "3 10 12 14 hydrophobe", "3 11 13 15 hydrophobe", "5 6 7 9 19 27 rings", "6 17 18 22 23 24 26 rings", "6 25 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 6 } } }