PC-Compounds ::= { { id { id cid 9548876 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 10, 52, 15, 17, 25, 57, 25, 7, 12, 15, 26, 9, 17, 27, 10, 11, 28, 29, 18, 30, 31, 14, 32, 13, 33, 34, 14, 35, 16, 36, 37, 38, 19, 22, 39, 40, 41, 20, 42, 43, 44, 45, 21, 46, 23, 47, 48, 49, 50, 51, 24, 53, 54, 25, 55, 56 }, order { single, single, double, double, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 12, bottom 15, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 17, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 14, below 32, parity clockwise, type tetrahedral }, planar { left 12, ltop 6, lbottom 35, right 14, rtop 38, rbottom 10, parity opposite, type planar }, planar { left 18, ltop 9, lbottom 42, right 20, rtop 21, rbottom 46, 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, 55, 56, 57 }, conformers { { x { { -5103, 10, -4 }, { -44116, 10, -4 }, { -4396, 10, -3 }, { 40601, 10, -4 }, { 45812, 10, -4 }, { -2839, 10, -3 }, { -25473, 10, -4 }, { 13388, 10, -4 }, { -12867, 10, -4 }, { 145, 10, -4 }, { 20322, 10, -4 }, { -17372, 10, -4 }, { 33585, 10, -4 }, { -1095, 10, -3 }, { -40889, 10, -4 }, { 40769, 10, -4 }, { -37462, 10, -4 }, { -10371, 10, -4 }, { -49056, 10, -4 }, { -3522, 10, -4 }, { 2505, 10, -4 }, { 54161, 10, -4 }, { 17003, 10, -4 }, { 23454, 10, -4 }, { 37786, 10, -4 }, { -30329, 10, -4 }, { -24401, 10, -4 }, { 11513, 10, -4 }, { 20088, 10, -4 }, { -4081, 10, -4 }, { -13752, 10, -4 }, { 2469, 10, -4 }, { 22159, 10, -4 }, { 13682, 10, -4 }, { -14498, 10, -4 }, { 31756, 10, -4 }, { 40322, 10, -4 }, { -13977, 10, -4 }, { 42427, 10, -4 }, { 34314, 10, -4 }, { -40092, 10, -4 }, { -14437, 10, -4 }, { -43113, 10, -4 }, { -52343, 10, -4 }, { -57894, 10, -4 }, { -2091, 10, -4 }, { -3334, 10, -4 }, { 2178, 10, -4 }, { 52891, 10, -4 }, { 60984, 10, -4 }, { 58838, 10, -4 }, { -12849, 10, -4 }, { 22897, 10, -4 }, { 17504, 10, -4 }, { 17631, 10, -4 }, { 23315, 10, -4 }, { 49819, 10, -4 } }, y { { 44768, 10, -4 }, { 24, 10, -4 }, { -2468, 10, -3 }, { -5687, 10, -4 }, { -20853, 10, -4 }, { 5933, 10, -4 }, { -9104, 10, -4 }, { 33366, 10, -4 }, { -12326, 10, -4 }, { 3171, 10, -3 }, { 20029, 10, -4 }, { 13152, 10, -4 }, { 21628, 10, -4 }, { 23845, 10, -4 }, { 7918, 10, -4 }, { 8626, 10, -4 }, { -15729, 10, -4 }, { -26972, 10, -4 }, { 20302, 10, -4 }, { -34814, 10, -4 }, { -2995, 10, -3 }, { 10813, 10, -4 }, { -25449, 10, -4 }, { -20456, 10, -4 }, { -16094, 10, -4 }, { 10481, 10, -4 }, { -13857, 10, -4 }, { 38725, 10, -4 }, { 39837, 10, -4 }, { -7667, 10, -4 }, { -7565, 10, -4 }, { 27328, 10, -4 }, { 14711, 10, -4 }, { 13678, 10, -4 }, { 9352, 10, -4 }, { 27318, 10, -4 }, { 27758, 10, -4 }, { 27473, 10, -4 }, { 2784, 10, -4 }, { 2626, 10, -4 }, { -12029, 10, -4 }, { -31353, 10, -4 }, { 2922, 10, -3 }, { 20331, 10, -4 }, { 20339, 10, -4 }, { -45281, 10, -4 }, { -21832, 10, -4 }, { -38162, 10, -4 }, { 16379, 10, -4 }, { 16436, 10, -4 }, { 1204, 10, -4 }, { 43789, 10, -4 }, { -33806, 10, -4 }, { -17488, 10, -4 }, { -11948, 10, -4 }, { -28287, 10, -4 }, { -2526, 10, -4 } }, z { { -8743, 10, -4 }, { -14833, 10, -4 }, { 5937, 10, -4 }, { -23268, 10, -4 }, { -7126, 10, -4 }, { 2645, 10, -4 }, { 4674, 10, -4 }, { 1453, 10, -4 }, { 12972, 10, -4 }, { -6181, 10, -4 }, { 4417, 10, -4 }, { -4689, 10, -4 }, { 11924, 10, -4 }, { 273, 10, -4 }, { -5947, 10, -4 }, { 15605, 10, -4 }, { 11257, 10, -4 }, { 15324, 10, -4 }, { -3256, 10, -4 }, { 687, 10, -3 }, { -5988, 10, -4 }, { 22469, 10, -4 }, { -3922, 10, -4 }, { -16854, 10, -4 }, { -15013, 10, -4 }, { 12446, 10, -4 }, { -5177, 10, -4 }, { 1085, 10, -3 }, { -4351, 10, -4 }, { 8376, 10, -4 }, { 22834, 10, -4 }, { -15971, 10, -4 }, { -4999, 10, -4 }, { 10401, 10, -4 }, { -14467, 10, -4 }, { 21129, 10, -4 }, { 5801, 10, -4 }, { 10088, 10, -4 }, { 6504, 10, -4 }, { 22124, 10, -4 }, { 21322, 10, -4 }, { 244, 10, -2 }, { -537, 10, -3 }, { 7166, 10, -4 }, { -9699, 10, -4 }, { 9418, 10, -4 }, { -10438, 10, -4 }, { -13255, 10, -4 }, { 31807, 10, -4 }, { 16017, 10, -4 }, { 24827, 10, -4 }, { -14546, 10, -4 }, { 76, 10, -4 }, { 3617, 10, -4 }, { -20598, 10, -4 }, { -24513, 10, -4 }, { -22149, 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 "0091B44C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 242811, 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 { 55881, 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 17774425187683490841", "12100795 323 18055066821027978488", "12788726 201 17833834867950015357", "13402501 40 18341612603700360888", "13726171 33 17972064640834522084", "14725015 67 18265607676697773906", "14790565 3 17400936193729733013", "17093844 170 18411980243992678928", "20531524 4 18337954485417533464", "20600515 1 17895185645163379356", "20642791 35 18124869054719434653", "20764821 26 18336278902357721876", "22182313 1 18410579521670640931", "23559900 14 18336555945028786892", "238918 7 18200296810857213400", "508706 21 18336265742367345862", "532947 4 18412537713393633653" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 981, 10, -2 }, { 538, 10, -2 }, { 18, 10, -1 }, { 208, 10, -2 }, { 141, 10, -2 }, { -7, 10, -2 }, { 53, 10, -2 }, { 87, 10, -2 }, { 52, 10, -2 }, { -46, 10, -2 }, { 22, 10, -1 }, { -59, 10, -2 }, { 357, 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 { 928069, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2953, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 108, 64, 21, 105, 93, 23, 19, 162, 12, 120, 6, 99, 45, 104, 41, 79, 144, 170, 124, 3, 26, 78, 159, 35, 32, 164, 48, 10, 30, 91, 137, 65, 62, 106, 18, 95, 135, 81, 51, 146, 52, 139, 140, 109, 126, 5, 9, 55, 122, 100, 22, 128, 17, 15, 97, 158, 149, 118, 102, 141, 56, 33, 57, 167, 42, 172, 66, 147, 80, 20, 59, 40, 129, 34, 4, 75, 145, 60, 169, 114, 16, 89, 86, 103, 27, 157, 36, 150, 76, 29, 138, 121, 85, 77, 68, 14, 148, 112, 7, 24, 83, 133, 11, 152, 110, 115, 156, 53, 28, 90, 151, 82, 25, 119, 88, 47, 101, 43, 69, 134, 74, 44, 165, 54, 49, 87, 155, 58, 166, 171, 71, 84, 130, 113, 61, 39, 8, 125, 72, 161, 111, 50, 117, 142, 2, 168, 154, 94, 37, 143, 98, 153, 67, 136, 46, 38, 127, 116, 131, 73, 107, 123, 163, 63, 92, 160, 70, 13, 132, 96 } } } } }, 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 -0.68", "10 0.42", "12 -0.29", "14 -0.29", "15 0.45", "17 0.45", "18 -0.29", "19 0.06", "2 -0.57", "20 -0.29", "21 0.14", "24 0.06", "25 0.66", "3 -0.57", "35 0.15", "38 0.15", "4 -0.65", "41 0.06", "42 0.15", "46 0.15", "5 -0.57", "52 0.4", "57 0.5", "6 0.2", "7 0.06", "9 0.14" } }, { 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 { 15, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 21 23 24 hydrophobe", "4 8 11 13 16 hydrophobe", "5 6 7 9 12 18 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } } }