PC-Compounds ::= { { id { id cid 60159039 }, 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, 60, 61, 62, 63 }, element { s, f, f, f, f, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 30, 31, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37 }, aid2 { 10, 11, 14, 33, 32, 32, 32, 38, 16, 19, 20, 25, 22, 26, 15, 22, 23, 26, 31, 55, 29, 59, 16, 17, 39, 20, 40, 18, 41, 42, 19, 43, 44, 21, 45, 46, 47, 26, 48, 49, 24, 50, 51, 52, 25, 27, 28, 29, 53, 30, 54, 30, 56, 32, 57, 58, 34, 35, 36, 60, 37, 61, 38, 62, 38, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, 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, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 12, top 17, bottom 16, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 15, bottom 20, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 21, bottom 18, below 45, parity counterclockwise, type tetrahedral } }, 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, 60, 61, 62, 63 }, conformers { { x { { -53601, 10, -4 }, { 85622, 10, -4 }, { 65097, 10, -4 }, { 69029, 10, -4 }, { -16253, 10, -4 }, { 21914, 10, -4 }, { -3175, 10, -4 }, { -27307, 10, -4 }, { 53009, 10, -4 }, { -6681, 10, -3 }, { -48083, 10, -4 }, { -6689, 10, -4 }, { 59991, 10, -4 }, { -52885, 10, -4 }, { 1461, 10, -4 }, { 12695, 10, -4 }, { 6972, 10, -4 }, { 16803, 10, -4 }, { 27756, 10, -4 }, { 7572, 10, -4 }, { 37965, 10, -4 }, { -19344, 10, -4 }, { -1549, 10, -4 }, { -23372, 10, -4 }, { -15198, 10, -4 }, { 50957, 10, -4 }, { -35902, 10, -4 }, { -19553, 10, -4 }, { -40128, 10, -4 }, { -31986, 10, -4 }, { 73191, 10, -4 }, { 73173, 10, -4 }, { -42392, 10, -4 }, { -28869, 10, -4 }, { -47085, 10, -4 }, { -2004, 10, -3 }, { -38254, 10, -4 }, { -24731, 10, -4 }, { -5167, 10, -4 }, { 18296, 10, -4 }, { 12215, 10, -4 }, { -1314, 10, -4 }, { 11446, 10, -4 }, { 21028, 10, -4 }, { 3269, 10, -3 }, { 5157, 10, -4 }, { 15791, 10, -4 }, { 40471, 10, -4 }, { 33979, 10, -4 }, { 9102, 10, -4 }, { -676, 10, -3 }, { -3169, 10, -4 }, { -42333, 10, -4 }, { -13382, 10, -4 }, { 5729, 10, -3 }, { -3525, 10, -3 }, { 79752, 10, -4 }, { 76872, 10, -4 }, { -59678, 10, -4 }, { -24983, 10, -4 }, { -57558, 10, -4 }, { -9508, 10, -4 }, { -41898, 10, -4 } }, y { { 17114, 10, -4 }, { 12434, 10, -4 }, { 5239, 10, -4 }, { 26363, 10, -4 }, { 31082, 10, -4 }, { -646, 10, -3 }, { -25345, 10, -4 }, { -3978, 10, -3 }, { -9595, 10, -4 }, { 21319, 10, -4 }, { 22235, 10, -4 }, { -29309, 10, -4 }, { 12364, 10, -4 }, { -99, 10, -4 }, { -16796, 10, -4 }, { -17406, 10, -4 }, { -13322, 10, -4 }, { -1739, 10, -4 }, { -4985, 10, -4 }, { -16399, 10, -4 }, { 6279, 10, -4 }, { -30716, 10, -4 }, { -40727, 10, -4 }, { -21091, 10, -4 }, { -18822, 10, -4 }, { 1873, 10, -4 }, { -14979, 10, -4 }, { -10485, 10, -4 }, { -6456, 10, -4 }, { -423, 10, -3 }, { 10964, 10, -4 }, { 13784, 10, -4 }, { 2131, 10, -3 }, { 2329, 10, -3 }, { 22635, 10, -4 }, { 26594, 10, -4 }, { 2594, 10, -3 }, { 27921, 10, -4 }, { -8459, 10, -4 }, { -26776, 10, -4 }, { -21879, 10, -4 }, { -10927, 10, -4 }, { 7354, 10, -4 }, { -14, 10, -4 }, { -14387, 10, -4 }, { -5953, 10, -4 }, { -19013, 10, -4 }, { 9842, 10, -4 }, { 14714, 10, -4 }, { -42045, 10, -4 }, { -49934, 10, -4 }, { -3896, 10, -3 }, { -1682, 10, -3 }, { -8881, 10, -4 }, { 21533, 10, -4 }, { 2037, 10, -4 }, { 18019, 10, -4 }, { 829, 10, -4 }, { -4828, 10, -4 }, { 22384, 10, -4 }, { 21062, 10, -4 }, { 28128, 10, -4 }, { 26951, 10, -4 } }, z { { -13089, 10, -4 }, { -18941, 10, -4 }, { -20494, 10, -4 }, { -16477, 10, -4 }, { 30387, 10, -4 }, { 1872, 10, -4 }, { -16568, 10, -4 }, { 8353, 10, -4 }, { 3641, 10, -4 }, { -8801, 10, -4 }, { -25484, 10, -4 }, { 1178, 10, -3 }, { 6665, 10, -4 }, { -12971, 10, -4 }, { 11395, 10, -4 }, { 71, 10, -3 }, { 25379, 10, -4 }, { 24847, 10, -4 }, { 14771, 10, -4 }, { -13764, 10, -4 }, { 13974, 10, -4 }, { 5898, 10, -4 }, { 19311, 10, -4 }, { -4489, 10, -4 }, { -15592, 10, -4 }, { 7524, 10, -4 }, { -362, 10, -3 }, { -25913, 10, -4 }, { -13829, 10, -4 }, { -24954, 10, -4 }, { 955, 10, -4 }, { -13858, 10, -4 }, { -48, 10, -4 }, { -2839, 10, -4 }, { 1302, 10, -3 }, { 744, 10, -3 }, { 23298, 10, -4 }, { 20509, 10, -4 }, { 8743, 10, -4 }, { 179, 10, -3 }, { 29784, 10, -4 }, { 32152, 10, -4 }, { 21845, 10, -4 }, { 34808, 10, -4 }, { 17563, 10, -4 }, { -16233, 10, -4 }, { -20551, 10, -4 }, { 24043, 10, -4 }, { 8204, 10, -4 }, { 17244, 10, -4 }, { 1653, 10, -3 }, { 29981, 10, -4 }, { 4953, 10, -4 }, { -34708, 10, -4 }, { 10109, 10, -4 }, { -33196, 10, -4 }, { 6144, 10, -4 }, { 2849, 10, -4 }, { -6865, 10, -4 }, { -12938, 10, -4 }, { 15432, 10, -4 }, { 5275, 10, -4 }, { 33479, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F43F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 993316, 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 { 55844, 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 { "10454371 7 18201722881533543368", "10577160 183 18272091540581832746", "10670039 82 17988913457758897145", "11007060 377 17967813872845530766", "11211813 163 17774450365514820500", "11410812 94 17775847918219910384", "1200032 147 17702393853702890427", "12156800 1 17981926135095892393", "12728209 76 18042393643642333408", "12788726 201 17844789427094374729", "13782708 43 14907313382780525533", "14114211 68 18339632335903463011", "14347329 18 18131343099168129202", "14840074 17 18334288730477651981", "14931854 50 17988347179781178693", "15324884 4 17341790567878136411", "15975801 100 18266172838765840800", "19958102 18 16773799216820838550", "21033650 10 18271242824309562650", "21458453 9 15213304170297933004", "21772528 278 18268167399691336817", "23536364 44 16271929298648442392", "3552219 110 17534078629174327787", "3610482 184 18412554201994687528", "38570 142 18340202999138327018", "392239 28 13262684698900583767", "397830 11 11314309473635679870", "4258327 124 18113339729776213981", "437795 70 17561074813332002480", "469060 322 16732987535499641939", "50677037 204 18408320017182148164", "513202 73 10447931671850607490", "563151 74 15647046041367834408", "5937810 71 17969798548166008084", "6036956 94 18123466077883048493", "6700243 42 16555051476790261351" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70662, 10, -2 }, { 1676, 10, -2 }, { 453, 10, -2 }, { 294, 10, -2 }, { 3641, 10, -2 }, { 152, 10, -2 }, { -8, 10, -2 }, { -1699, 10, -2 }, { 1078, 10, -2 }, { -427, 10, -2 }, { -208, 10, -2 }, { -35, 10, -2 }, { -58, 10, -2 }, { -266, 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 { 1501464, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3957, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 9, 112, 100, 48, 117, 88, 20, 7, 116, 4, 17, 111, 114, 74, 87, 70, 125, 73, 67, 126, 54, 78, 92, 110, 96, 77, 97, 61, 98, 15, 47, 80, 101, 91, 52, 107, 30, 36, 127, 69, 86, 66, 57, 25, 72, 121, 102, 113, 56, 59, 16, 120, 21, 115, 62, 27, 123, 89, 106, 45, 103, 24, 90, 22, 81, 55, 32, 119, 10, 85, 3, 122, 75, 104, 19, 124, 26, 18, 46, 33, 34, 39, 11, 41, 8, 35, 82, 5, 37, 68, 84, 6, 76, 38, 13, 109, 40, 108, 105, 43, 14, 94, 23, 2, 28, 12, 49, 118, 51, 64, 31, 63, 53, 29, 93, 71, 60, 79, 50, 44, 58, 95, 65, 83, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 1.45", "10 -0.65", "11 -0.65", "12 -0.66", "13 -0.73", "14 -0.76", "15 0.3", "16 0.28", "19 0.28", "2 -0.34", "20 0.28", "21 0.06", "22 0.54", "23 0.3", "24 0.09", "25 0.08", "26 0.57", "27 -0.15", "28 -0.15", "29 0.2", "3 -0.34", "30 -0.15", "31 0.3", "32 1.02", "33 -0.01", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.19", "4 -0.34", "5 -0.19", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "59 0.42", "6 -0.56", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.36", "8 -0.57", "9 -0.57" } }, { 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 { 94, 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 { "11", "1 10 acceptor", "1 11 acceptor", "1 13 donor", "1 14 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 24 25 27 28 29 30 rings", "6 33 34 35 36 37 38 rings", "6 6 15 16 17 18 19 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }