PC-Compounds ::= { { id { id cid 3246902 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 6, 50, 7, 54, 16, 58, 25, 59, 25, 7, 8, 26, 15, 27, 12, 28, 29, 10, 11, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 19, 37, 38, 39, 17, 40, 17, 18, 41, 44, 21, 42, 43, 47, 48, 49, 22, 23, 45, 46, 23, 51, 24, 52, 53, 55, 25, 56, 57 }, order { 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, double, single, 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 } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 7, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 17, bottom 18, below 41, parity any, type tetrahedral }, planar { left 12, ltop 8, lbottom 36, right 14, rtop 11, rbottom 39, parity any, type planar }, planar { left 15, ltop 7, lbottom 40, right 17, rtop 16, rbottom 44, parity any, type planar }, planar { left 21, ltop 18, lbottom 51, right 23, rtop 20, rbottom 55, parity any, 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, 58, 59 }, conformers { { x { { 36264, 10, -4 }, { 7396, 10, -4 }, { -6238, 10, -4 }, { -48073, 10, -4 }, { -28304, 10, -4 }, { 29031, 10, -4 }, { 15728, 10, -4 }, { 38168, 10, -4 }, { 29796, 10, -4 }, { 20657, 10, -4 }, { 41959, 10, -4 }, { 41446, 10, -4 }, { 889, 10, -3 }, { 38349, 10, -4 }, { 7874, 10, -4 }, { -3462, 10, -4 }, { 4241, 10, -4 }, { -16627, 10, -4 }, { -57, 10, -4 }, { -4078, 10, -3 }, { -26225, 10, -4 }, { -35092, 10, -4 }, { -31274, 10, -4 }, { -44579, 10, -4 }, { -39088, 10, -4 }, { 27042, 10, -4 }, { 17787, 10, -4 }, { 47654, 10, -4 }, { 3351, 10, -3 }, { 23999, 10, -4 }, { 33369, 10, -4 }, { 16742, 10, -4 }, { 2643, 10, -3 }, { 48079, 10, -4 }, { 48208, 10, -4 }, { 46852, 10, -4 }, { 12604, 10, -4 }, { 296, 10, -3 }, { 33035, 10, -4 }, { 5096, 10, -4 }, { 2893, 10, -4 }, { -21692, 10, -4 }, { -14435, 10, -4 }, { 7158, 10, -4 }, { -50224, 10, -4 }, { -43075, 10, -4 }, { -4195, 10, -4 }, { -8408, 10, -4 }, { 5503, 10, -4 }, { 44332, 10, -4 }, { -29176, 10, -4 }, { -25469, 10, -4 }, { -32978, 10, -4 }, { 1185, 10, -3 }, { -28454, 10, -4 }, { -46527, 10, -4 }, { -54066, 10, -4 }, { -10584, 10, -4 }, { -44819, 10, -4 } }, y { { -22412, 10, -4 }, { -1859, 10, -4 }, { -47092, 10, -4 }, { 35163, 10, -4 }, { 32886, 10, -4 }, { -13077, 10, -4 }, { -10413, 10, -4 }, { -926, 10, -4 }, { 32392, 10, -4 }, { 21209, 10, -4 }, { 27318, 10, -4 }, { 6712, 10, -4 }, { 26874, 10, -4 }, { 19619, 10, -4 }, { -22788, 10, -4 }, { -38373, 10, -4 }, { -26084, 10, -4 }, { -34956, 10, -4 }, { 15808, 10, -4 }, { -7307, 10, -4 }, { -27082, 10, -4 }, { 6506, 10, -4 }, { -15164, 10, -4 }, { 1472, 10, -3 }, { 28326, 10, -4 }, { -17871, 10, -4 }, { -514, 10, -3 }, { -4334, 10, -4 }, { 5668, 10, -4 }, { 39215, 10, -4 }, { 38309, 10, -4 }, { 15411, 10, -4 }, { 14332, 10, -4 }, { 35913, 10, -4 }, { 21241, 10, -4 }, { 1353, 10, -4 }, { 32853, 10, -4 }, { 33544, 10, -4 }, { 25057, 10, -4 }, { -29169, 10, -4 }, { -44005, 10, -4 }, { -44268, 10, -4 }, { -29559, 10, -4 }, { -195, 10, -2 }, { -6158, 10, -4 }, { -12705, 10, -4 }, { 9812, 10, -4 }, { 20076, 10, -4 }, { 9144, 10, -4 }, { -2488, 10, -3 }, { -31526, 10, -4 }, { 5371, 10, -4 }, { 12032, 10, -4 }, { 6752, 10, -4 }, { -10761, 10, -4 }, { 9333, 10, -4 }, { 16165, 10, -4 }, { -5502, 10, -3 }, { 44115, 10, -4 } }, z { { 9831, 10, -4 }, { 18498, 10, -4 }, { 1697, 10, -4 }, { 20398, 10, -4 }, { 9363, 10, -4 }, { 17983, 10, -4 }, { 10669, 10, -4 }, { 20307, 10, -4 }, { -14238, 10, -4 }, { -19325, 10, -4 }, { -6438, 10, -4 }, { 7834, 10, -4 }, { -27281, 10, -4 }, { 5935, 10, -4 }, { 7406, 10, -4 }, { -9231, 10, -4 }, { -509, 10, -3 }, { -16379, 10, -4 }, { -32632, 10, -4 }, { -2814, 10, -4 }, { -7861, 10, -4 }, { 571, 10, -4 }, { -11369, 10, -4 }, { 931, 10, -3 }, { 12855, 10, -4 }, { 27649, 10, -4 }, { 1282, 10, -4 }, { 24645, 10, -4 }, { 2773, 10, -3 }, { -789, 10, -3 }, { -22758, 10, -4 }, { -109, 10, -2 }, { -25624, 10, -4 }, { -3449, 10, -4 }, { -131, 10, -2 }, { 7, 10, -3 }, { -35684, 10, -4 }, { -20916, 10, -4 }, { 13704, 10, -4 }, { 1575, 10, -3 }, { -16174, 10, -4 }, { -19215, 10, -4 }, { -2568, 10, -3 }, { -13256, 10, -4 }, { -8266, 10, -4 }, { 6452, 10, -4 }, { -24457, 10, -4 }, { -38274, 10, -4 }, { -39304, 10, -4 }, { 14667, 10, -4 }, { 1613, 10, -4 }, { 574, 10, -3 }, { -8678, 10, -4 }, { 19209, 10, -4 }, { -20902, 10, -4 }, { 18653, 10, -4 }, { 4017, 10, -4 }, { -188, 10, -3 }, { 22743, 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 "00318B3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 13762, 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 { 60955, 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 { "10049733 135 16666604387797498521", "10615611 76 18261394493899979361", "10708813 3 17825939601162612644", "11513181 2 18272936016123248662", "12788726 201 17327205619181240949", "13398642 44 18127708045376899625", "13615921 28 17693643132393600133", "14289585 56 17969501511773080052", "16067690 210 17841436139351298365", "161222 619 17324621311600386485", "17818456 19 18195525015943903854", "245318 6 18339370665000244649", "3493558 16 16736938247938938115", "50150288 127 16314213449394446461", "5895379 119 18268709588220819060", "6287921 2 18339644417097794709" } }, { 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 }, { 937, 10, -2 }, { 628, 10, -2 }, { 268, 10, -2 }, { 36, 10, -2 }, { 133, 10, -2 }, { -126, 10, -2 }, { -717, 10, -2 }, { 363, 10, -2 }, { 424, 10, -2 }, { -36, 10, -2 }, { -63, 10, -2 }, { -198, 10, -2 }, { -585, 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 { 920197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2971, 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, 100, 108, 106, 43, 5, 35, 56, 170, 155, 2, 32, 119, 103, 6, 122, 111, 169, 171, 47, 150, 126, 36, 128, 156, 138, 55, 123, 31, 28, 151, 23, 11, 74, 68, 66, 167, 85, 157, 154, 54, 136, 165, 22, 125, 127, 109, 9, 146, 25, 75, 160, 130, 14, 145, 89, 142, 44, 8, 77, 121, 159, 13, 50, 102, 79, 37, 40, 112, 120, 33, 46, 30, 118, 88, 131, 133, 101, 149, 115, 65, 153, 161, 70, 140, 172, 110, 141, 148, 18, 78, 57, 117, 135, 42, 16, 94, 63, 21, 81, 72, 92, 114, 45, 62, 152, 76, 39, 107, 95, 51, 26, 90, 27, 49, 53, 52, 87, 61, 164, 24, 73, 162, 86, 97, 48, 139, 59, 29, 67, 20, 132, 105, 137, 69, 19, 99, 12, 163, 41, 82, 15, 116, 168, 166, 71, 34, 104, 80, 91, 113, 84, 60, 58, 98, 3, 143, 93, 64, 7, 124, 96, 158, 38, 144, 134, 10, 129, 147, 17, 83, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.68", "11 0.14", "12 -0.29", "14 -0.29", "15 -0.29", "16 0.42", "17 -0.29", "18 0.14", "2 -0.68", "20 0.14", "21 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.68", "36 0.15", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "5 -0.57", "50 0.4", "51 0.15", "54 0.4", "55 0.15", "58 0.4", "59 0.5", "6 0.28", "7 0.42", "8 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 { "12", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 22 23 24 hydrophobe", "5 9 10 11 13 14 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }