PC-Compounds ::= { { id { id cid 40490663 }, 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 }, element { o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 12, 31, 11, 32, 13, 33, 34, 15, 35, 14, 36, 37, 16, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 20, 48, 21, 49, 50, 22, 51, 52, 23, 53, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 11, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 12, rtop 15, rbottom 35, parity same, type planar }, planar { left 17, ltop 15, lbottom 44, right 19, rtop 20, rbottom 48, parity same, type planar } }, 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 }, conformers { { x { { -28657, 10, -4 }, { 11437, 10, -4 }, { 27756, 10, -4 }, { -28866, 10, -4 }, { -3427, 10, -3 }, { -15424, 10, -4 }, { -26295, 10, -4 }, { -14585, 10, -4 }, { -31497, 10, -4 }, { -3399, 10, -4 }, { 977, 10, -3 }, { -2728, 10, -3 }, { 14618, 10, -4 }, { 28163, 10, -4 }, { -16827, 10, -4 }, { 32471, 10, -4 }, { -3075, 10, -4 }, { 45711, 10, -4 }, { 8097, 10, -4 }, { 8228, 10, -4 }, { 16285, 10, -4 }, { 10368, 10, -4 }, { 17273, 10, -4 }, { -3578, 10, -3 }, { -44993, 10, -4 }, { -815, 10, -3 }, { -12637, 10, -4 }, { -15675, 10, -4 }, { -26648, 10, -4 }, { -23598, 10, -4 }, { -39117, 10, -4 }, { -3747, 10, -4 }, { 17127, 10, -4 }, { 9847, 10, -4 }, { -31518, 10, -4 }, { 7147, 10, -4 }, { 15329, 10, -4 }, { 35732, 10, -4 }, { 27498, 10, -4 }, { -17393, 10, -4 }, { -19071, 10, -4 }, { 33422, 10, -4 }, { 2481, 10, -3 }, { -199, 10, -3 }, { 44971, 10, -4 }, { 53673, 10, -4 }, { 48608, 10, -4 }, { 17661, 10, -4 }, { 12834, 10, -4 }, { -1815, 10, -4 }, { 26615, 10, -4 }, { 16838, 10, -4 }, { 10472, 10, -4 }, { -131, 10, -4 } }, y { { -1005, 10, -4 }, { 8062, 10, -4 }, { -7716, 10, -4 }, { 13319, 10, -4 }, { 499, 10, -3 }, { 1945, 10, -3 }, { 2829, 10, -4 }, { 31307, 10, -4 }, { -8144, 10, -4 }, { 35106, 10, -4 }, { 28021, 10, -4 }, { -20863, 10, -4 }, { 21899, 10, -4 }, { 14859, 10, -4 }, { -25715, 10, -4 }, { 8661, 10, -4 }, { -24607, 10, -4 }, { 1303, 10, -4 }, { -28235, 10, -4 }, { -33837, 10, -4 }, { -25346, 10, -4 }, { -11469, 10, -4 }, { -2868, 10, -4 }, { 18637, 10, -4 }, { 4722, 10, -4 }, { 11745, 10, -4 }, { 22949, 10, -4 }, { 1224, 10, -4 }, { 12073, 10, -4 }, { 37215, 10, -4 }, { -5505, 10, -4 }, { 43857, 10, -4 }, { 35492, 10, -4 }, { 20394, 10, -4 }, { -28119, 10, -4 }, { 14685, 10, -4 }, { 29743, 10, -4 }, { 22046, 10, -4 }, { 7038, 10, -4 }, { -20333, 10, -4 }, { -3623, 10, -3 }, { 16482, 10, -4 }, { 1637, 10, -4 }, { -20689, 10, -4 }, { -6818, 10, -4 }, { 8098, 10, -4 }, { -3036, 10, -4 }, { -27131, 10, -4 }, { -43784, 10, -4 }, { -35423, 10, -4 }, { -24323, 10, -4 }, { -30782, 10, -4 }, { -5712, 10, -4 }, { -12551, 10, -4 } }, z { { -13492, 10, -4 }, { -30679, 10, -4 }, { -33259, 10, -4 }, { -13002, 10, -4 }, { -1744, 10, -4 }, { -11917, 10, -4 }, { 10764, 10, -4 }, { -2618, 10, -4 }, { 196, 10, -2 }, { 3732, 10, -4 }, { 2399, 10, -4 }, { 18979, 10, -4 }, { 15579, 10, -4 }, { 1429, 10, -3 }, { 9364, 10, -4 }, { 27587, 10, -4 }, { 15257, 10, -4 }, { 26272, 10, -4 }, { 8779, 10, -4 }, { -5132, 10, -4 }, { -15053, 10, -4 }, { -17538, 10, -4 }, { -28168, 10, -4 }, { -19383, 10, -4 }, { -345, 10, -4 }, { -9248, 10, -4 }, { -21937, 10, -4 }, { 863, 10, -3 }, { 16668, 10, -4 }, { -1178, 10, -4 }, { 26886, 10, -4 }, { 10167, 10, -4 }, { -862, 10, -4 }, { -5406, 10, -4 }, { 25877, 10, -4 }, { 19138, 10, -4 }, { 23223, 10, -4 }, { 10925, 10, -4 }, { 6632, 10, -4 }, { -138, 10, -4 }, { 7175, 10, -4 }, { 35207, 10, -4 }, { 31076, 10, -4 }, { 25348, 10, -4 }, { 18967, 10, -4 }, { 23068, 10, -4 }, { 35892, 10, -4 }, { 13825, 10, -4 }, { -462, 10, -3 }, { -9184, 10, -4 }, { -11485, 10, -4 }, { -24569, 10, -4 }, { -8209, 10, -4 }, { -20544, 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 "0269D6A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 176129, 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 { 35577, 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 { "12156800 1 18187093823601626666", "13615921 28 16899867823954812822", "14251764 3 18201708557890886338", "15403338 16 16318352131251868874", "19777482 4 16901549505034488626", "20397935 3 17834680396449209472", "23419403 2 17701007506488834830", "35225 105 17972849691977491636", "3524813 1 17547621313471534222", "5283178 26 18127978709372137568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 579, 10, -2 }, { 464, 10, -2 }, { 35, 10, -1 }, { 172, 10, -2 }, { 2, 10, -2 }, { 207, 10, -2 }, { -85, 10, -2 }, { -36, 10, -1 }, { -16, 10, -2 }, { -53, 10, -2 }, { 313, 10, -2 }, { 85, 10, -2 }, { 272, 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 { 872626, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2773, 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, 32, 36, 46, 71, 49, 63, 87, 33, 3, 65, 2, 60, 6, 79, 68, 28, 59, 88, 23, 44, 80, 61, 84, 77, 57, 38, 52, 7, 58, 53, 21, 41, 27, 67, 8, 72, 25, 54, 74, 45, 70, 73, 13, 26, 15, 76, 42, 24, 75, 22, 43, 5, 29, 40, 85, 66, 14, 35, 18, 20, 51, 50, 30, 86, 55, 9, 56, 10, 12, 48, 11, 78, 16, 31, 81, 83, 39, 19, 47, 34, 62, 82, 37, 17, 64, 4, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.3", "10 -0.29", "11 0.14", "12 -0.29", "15 0.28", "17 -0.29", "19 -0.29", "2 -0.9", "20 0.14", "22 -0.11", "23 0.91", "24 0.1", "25 0.1", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "4 -0.05", "44 0.15", "48 0.15", "5 -0.05", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 19 20 21 22 hydrophobe", "5 10 11 13 14 16 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }