PC-Compounds ::= { { id { id cid 52921883 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 4, 5, 23, 53, 23, 5, 6, 24, 8, 25, 7, 26, 27, 9, 28, 29, 11, 30, 10, 31, 32, 12, 33, 34, 13, 35, 36, 37, 38, 14, 39, 16, 40, 17, 18, 41, 42, 20, 45, 21, 43, 44, 23, 46, 47, 20, 22, 48, 49, 51, 22, 50, 52 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 8, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 5, lbottom 30, right 11, rtop 35, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 39, right 14, rtop 40, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 14, lbottom 45, right 20, rtop 19, rbottom 51, parity same, type planar }, planar { left 21, ltop 17, lbottom 50, right 22, rtop 19, rbottom 52, 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 }, conformers { { x { { 38605, 10, -4 }, { 15179, 10, -4 }, { 423, 10, -4 }, { 36139, 10, -4 }, { 2626, 10, -3 }, { 45209, 10, -4 }, { 38579, 10, -4 }, { 13266, 10, -4 }, { 3436, 10, -3 }, { 27493, 10, -4 }, { 2493, 10, -4 }, { 22974, 10, -4 }, { -10032, 10, -4 }, { -21298, 10, -4 }, { -2016, 10, -3 }, { -33826, 10, -4 }, { -29795, 10, -4 }, { -6334, 10, -4 }, { -44803, 10, -4 }, { -44566, 10, -4 }, { -43487, 10, -4 }, { -49784, 10, -4 }, { 3104, 10, -4 }, { 34315, 10, -4 }, { 25592, 10, -4 }, { 48644, 10, -4 }, { 54165, 10, -4 }, { 298, 10, -2 }, { 45623, 10, -4 }, { 12653, 10, -4 }, { 43155, 10, -4 }, { 27417, 10, -4 }, { 34385, 10, -4 }, { 18843, 10, -4 }, { 3027, 10, -4 }, { 18121, 10, -4 }, { 31419, 10, -4 }, { 15775, 10, -4 }, { -10159, 10, -4 }, { -20775, 10, -4 }, { -24348, 10, -4 }, { -19141, 10, -4 }, { -308, 10, -2 }, { -25404, 10, -4 }, { -34448, 10, -4 }, { -7345, 10, -4 }, { -1761, 10, -4 }, { -35418, 10, -4 }, { -51948, 10, -4 }, { -48547, 10, -4 }, { -53703, 10, -4 }, { -59764, 10, -4 }, { 21336, 10, -4 } }, y { { -24621, 10, -4 }, { 31239, 10, -4 }, { 242, 10, -2 }, { -16412, 10, -4 }, { -1734, 10, -3 }, { -4768, 10, -4 }, { 7231, 10, -4 }, { -23844, 10, -4 }, { 4018, 10, -4 }, { 15972, 10, -4 }, { -17904, 10, -4 }, { 12793, 10, -4 }, { -2479, 10, -3 }, { -19749, 10, -4 }, { 19657, 10, -4 }, { -26635, 10, -4 }, { 18682, 10, -4 }, { 24744, 10, -4 }, { -6252, 10, -4 }, { -2065, 10, -3 }, { 14401, 10, -4 }, { 3536, 10, -4 }, { 26493, 10, -4 }, { -21585, 10, -4 }, { -8947, 10, -4 }, { -1439, 10, -4 }, { -7776, 10, -4 }, { 10379, 10, -4 }, { 15635, 10, -4 }, { -34312, 10, -4 }, { 1077, 10, -4 }, { -4458, 10, -4 }, { 24495, 10, -4 }, { 19036, 10, -4 }, { -7447, 10, -4 }, { 21493, 10, -4 }, { 9968, 10, -4 }, { 4543, 10, -4 }, { -35267, 10, -4 }, { -9304, 10, -4 }, { 26372, 10, -4 }, { 9838, 10, -4 }, { 28616, 10, -4 }, { 12324, 10, -4 }, { -37081, 10, -4 }, { 34473, 10, -4 }, { 17685, 10, -4 }, { -3328, 10, -4 }, { -5723, 10, -4 }, { 20592, 10, -4 }, { -26412, 10, -4 }, { 155, 10, -3 }, { 3246, 10, -3 } }, z { { -14159, 10, -4 }, { -12596, 10, -4 }, { -28347, 10, -4 }, { -2671, 10, -4 }, { -13935, 10, -4 }, { -1386, 10, -4 }, { 5698, 10, -4 }, { -11418, 10, -4 }, { 20039, 10, -4 }, { 26646, 10, -4 }, { -6033, 10, -4 }, { 40564, 10, -4 }, { -3796, 10, -4 }, { 1494, 10, -4 }, { -9048, 10, -4 }, { 3732, 10, -4 }, { 2827, 10, -4 }, { -4943, 10, -4 }, { 13399, 10, -4 }, { 9119, 10, -4 }, { -1647, 10, -4 }, { 3097, 10, -4 }, { -16636, 10, -4 }, { 665, 10, -3 }, { -20786, 10, -4 }, { -11261, 10, -4 }, { 4178, 10, -4 }, { -66, 10, -4 }, { 5734, 10, -4 }, { -1432, 10, -3 }, { 25893, 10, -4 }, { 20135, 10, -4 }, { 26899, 10, -4 }, { 20644, 10, -4 }, { -3131, 10, -4 }, { 45102, 10, -4 }, { 46935, 10, -4 }, { 4062, 10, -3 }, { -6801, 10, -4 }, { 4338, 10, -4 }, { -1666, 10, -3 }, { -13845, 10, -4 }, { 7385, 10, -4 }, { 10523, 10, -4 }, { 823, 10, -4 }, { 0, 10, 0 }, { 2079, 10, -4 }, { 18141, 10, -4 }, { 21747, 10, -4 }, { -901, 10, -3 }, { 10341, 10, -4 }, { -793, 10, -4 }, { -20134, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327861B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 16464, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35581, 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 { "11112241 14 17702641359636064041", "11595378 159 17822286851499474451", "12100795 323 17913469509820636568", "12422481 6 18265878319962390048", "12596602 18 16805614701803099050", "13402501 40 18342738468725420514", "13965767 371 17913185827858613170", "14251757 17 18130224852587332515", "3052486 1 18113903744981582098", "3524813 1 18271806766110025682", "508706 21 18335978688871208813" } }, { 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 }, { 1, 10, 1 }, { 421, 10, -2 }, { 271, 10, -2 }, { 407, 10, -2 }, { 0, 10, 0 }, { 209, 10, -2 }, { 235, 10, -2 }, { 386, 10, -2 }, { 3, 10, -1 }, { -172, 10, -2 }, { -298, 10, -2 }, { -246, 10, -2 }, { 307, 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 { 875339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2767, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 50, 161, 97, 130, 109, 103, 68, 140, 44, 61, 16, 178, 37, 170, 110, 39, 127, 111, 1, 69, 31, 42, 32, 75, 143, 121, 85, 11, 149, 77, 20, 116, 21, 157, 65, 106, 174, 173, 158, 62, 96, 48, 84, 4, 152, 49, 33, 133, 177, 141, 113, 38, 47, 80, 122, 17, 101, 22, 181, 114, 138, 175, 28, 83, 120, 156, 172, 144, 105, 26, 76, 136, 118, 59, 15, 159, 94, 74, 119, 148, 57, 145, 30, 117, 171, 8, 73, 124, 54, 27, 155, 132, 107, 150, 166, 5, 13, 146, 163, 180, 55, 126, 34, 6, 71, 60, 88, 14, 40, 79, 115, 104, 167, 131, 70, 164, 29, 135, 147, 160, 72, 154, 153, 64, 128, 67, 46, 134, 112, 139, 176, 95, 91, 168, 99, 92, 43, 151, 52, 51, 56, 23, 82, 108, 45, 129, 162, 41, 87, 12, 93, 36, 102, 165, 182, 125, 86, 142, 137, 169, 183, 89, 24, 19, 81, 58, 179, 66, 53, 25, 18, 63, 100, 3, 7, 98, 78, 9, 10, 90, 35, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "11 -0.15", "13 -0.15", "14 -0.15", "16 -0.15", "17 0.14", "18 0.06", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "30 0.15", "35 0.15", "39 0.15", "4 -0.05", "40 0.15", "45 0.15", "5 0.09", "50 0.15", "51 0.15", "52 0.15", "53 0.5", "6 0.09", "8 -0.19" } }, { 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 { 136, 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 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 15 17 18 21 hydrophobe", "4 6 7 9 10 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }