PC-Compound ::= { id { id cid 2938940 }, 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 { s, o, o, o, o, 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, c, c, c, c, c, 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, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 32, 35, 15, 16, 28, 31, 31, 15, 16, 21, 8, 9, 15, 36, 10, 16, 37, 11, 12, 38, 13, 14, 39, 13, 17, 14, 18, 19, 20, 22, 40, 23, 41, 24, 42, 25, 43, 26, 27, 24, 44, 25, 45, 46, 47, 28, 48, 29, 49, 30, 30, 50, 51, 32, 33, 34, 52, 35, 53, 54 }, 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, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 15, below 36, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 16, below 37, parity any, 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 }, conformers { { x { { -63844, 10, -4 }, { 1521, 10, -3 }, { 183, 10, -3 }, { -42805, 10, -4 }, { -4182, 10, -3 }, { 469, 10, -3 }, { 28004, 10, -4 }, { 23467, 10, -4 }, { 35354, 10, -4 }, { 27507, 10, -4 }, { 25805, 10, -4 }, { 46914, 10, -4 }, { 21569, 10, -4 }, { 42683, 10, -4 }, { 15305, 10, -4 }, { 8556, 10, -4 }, { 21274, 10, -4 }, { 60385, 10, -4 }, { 12809, 10, -4 }, { 51945, 10, -4 }, { -8892, 10, -4 }, { 12443, 10, -4 }, { 69679, 10, -4 }, { 8249, 10, -4 }, { 65502, 10, -4 }, { -19378, 10, -4 }, { -11655, 10, -4 }, { -32588, 10, -4 }, { -24866, 10, -4 }, { -35332, 10, -4 }, { -46776, 10, -4 }, { -57923, 10, -4 }, { -63908, 10, -4 }, { -74178, 10, -4 }, { -75217, 10, -4 }, { 34555, 10, -4 }, { 27975, 10, -4 }, { 38711, 10, -4 }, { 24359, 10, -4 }, { 24446, 10, -4 }, { 63702, 10, -4 }, { 9505, 10, -4 }, { 48808, 10, -4 }, { 8757, 10, -4 }, { 80289, 10, -4 }, { 1365, 10, -4 }, { 7293, 10, -3 }, { -1761, 10, -3 }, { -383, 10, -3 }, { -27011, 10, -4 }, { -45602, 10, -4 }, { -6145, 10, -3 }, { -80484, 10, -4 }, { -82112, 10, -4 } }, y { { 21795, 10, -4 }, { -26976, 10, -4 }, { -2807, 10, -4 }, { -7383, 10, -4 }, { 2586, 10, -4 }, { -16186, 10, -4 }, { -14037, 10, -4 }, { -5605, 10, -4 }, { -5008, 10, -4 }, { 9317, 10, -4 }, { 6334, 10, -4 }, { 1279, 10, -4 }, { 14021, 10, -4 }, { 9019, 10, -4 }, { -20184, 10, -4 }, { -7749, 10, -4 }, { 9301, 10, -4 }, { 16, 10, -4 }, { 24648, 10, -4 }, { 15455, 10, -4 }, { -20161, 10, -4 }, { 19994, 10, -4 }, { 65, 10, -2 }, { 27593, 10, -4 }, { 14141, 10, -4 }, { -11742, 10, -4 }, { -32458, 10, -4 }, { -15606, 10, -4 }, { -36323, 10, -4 }, { -27897, 10, -4 }, { 1609, 10, -4 }, { 10209, 10, -4 }, { 979, 10, -3 }, { 1964, 10, -3 }, { 26878, 10, -4 }, { -22188, 10, -4 }, { -9693, 10, -4 }, { -10577, 10, -4 }, { 15609, 10, -4 }, { 3461, 10, -4 }, { -5854, 10, -4 }, { 30561, 10, -4 }, { 21383, 10, -4 }, { 2247, 10, -3 }, { 5637, 10, -4 }, { 35867, 10, -4 }, { 19097, 10, -4 }, { -1943, 10, -4 }, { -39475, 10, -4 }, { -45933, 10, -4 }, { -3098, 10, -3 }, { 304, 10, -3 }, { 21332, 10, -4 }, { 34908, 10, -4 } }, z { { -9216, 10, -4 }, { -14403, 10, -4 }, { 23207, 10, -4 }, { 6699, 10, -4 }, { -1435, 10, -3 }, { 3868, 10, -4 }, { 1176, 10, -4 }, { 13375, 10, -4 }, { -9192, 10, -4 }, { 11528, 10, -4 }, { -12877, 10, -4 }, { -1424, 10, -4 }, { -1729, 10, -4 }, { 9741, 10, -4 }, { -4211, 10, -4 }, { 14245, 10, -4 }, { -25649, 10, -4 }, { -4456, 10, -4 }, { -3377, 10, -4 }, { 17807, 10, -4 }, { 156, 10, -3 }, { -27271, 10, -4 }, { 3707, 10, -4 }, { -16241, 10, -4 }, { 14723, 10, -4 }, { 5301, 10, -4 }, { -444, 10, -3 }, { 3046, 10, -4 }, { -6695, 10, -4 }, { -2952, 10, -4 }, { -3225, 10, -4 }, { 1491, 10, -4 }, { 13498, 10, -4 }, { 14205, 10, -4 }, { 253, 10, -3 }, { 4522, 10, -4 }, { 22519, 10, -4 }, { -17997, 10, -4 }, { 19913, 10, -4 }, { -34224, 10, -4 }, { -12954, 10, -4 }, { 5096, 10, -4 }, { 26333, 10, -4 }, { -3719, 10, -3 }, { 151, 10, -3 }, { -17746, 10, -4 }, { 20919, 10, -4 }, { 9627, 10, -4 }, { -7142, 10, -4 }, { -11282, 10, -4 }, { -4713, 10, -4 }, { 21593, 10, -4 }, { 22836, 10, -4 }, { 339, 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 "002CD83C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1285716, 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 { 45788, 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 { "10190108 129 17458901540739294538", "10675989 125 18058737875183037763", "10906281 52 17749959989667665910", "11578821 258 18126839633434994312", "11646440 116 18113621170435715092", "12422481 6 18260818320100891260", "12633257 1 17313377989077868975", "13560911 23 17676770985079414793", "14020679 6 17386012788582255729", "14294032 229 18201156655074112607", "14849402 71 16443641214879802908", "14950920 106 16588594231227188139", "15238133 3 17821734952834197462", "15297060 5 18201720644039731395", "15444296 121 17895480357440383826", "1601671 61 18261105305599835526", "17809404 112 17346047765473704551", "18608769 82 18129662032522549395", "20587220 17 17844238533035395837", "20715895 44 18343866614715406610", "21033648 29 18129931412380140418", "21298829 104 18413108334269714257", "21703447 108 9006478469942707015", "22121540 332 17988063505786461720", "24771293 8 18043524122575527732", "249057 25 17895474864124542751", "3004659 81 11455883647094523859", "4144715 1 18116441534157685698", "513532 50 18059585645755192839", "5385378 56 18335138635675063099", "6086070 43 16735205331661995687" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69567, 10, -2 }, { 1747, 10, -2 }, { 358, 10, -2 }, { 193, 10, -2 }, { 1892, 10, -2 }, { 187, 10, -2 }, { -49, 10, -2 }, { -1398, 10, -2 }, { 61, 10, -1 }, { 397, 10, -2 }, { -11, 10, -1 }, { -109, 10, -2 }, { -1, 10, 0 }, { -19, 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 { 1585732, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3649, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 160, 129, 209, 26, 16, 159, 206, 85, 64, 188, 5, 217, 104, 157, 150, 90, 111, 189, 110, 171, 7, 202, 116, 207, 19, 194, 108, 153, 49, 198, 40, 165, 62, 175, 69, 70, 147, 205, 48, 100, 190, 196, 12, 33, 166, 149, 103, 22, 148, 41, 162, 143, 20, 154, 118, 199, 98, 176, 28, 168, 17, 161, 30, 142, 80, 180, 60, 50, 192, 107, 212, 53, 201, 141, 67, 219, 35, 75, 193, 97, 184, 51, 182, 58, 156, 65, 226, 102, 173, 106, 218, 137, 146, 82, 163, 187, 55, 88, 195, 52, 186, 124, 179, 172, 95, 123, 145, 27, 221, 23, 181, 43, 169, 32, 215, 127, 56, 228, 37, 183, 9, 222, 158, 14, 224, 120, 177, 24, 197, 227, 117, 21, 220, 112, 152, 57, 185, 15, 213, 45, 204, 174, 122, 36, 225, 115, 83, 208, 178, 126, 200, 223, 72, 144, 39, 71, 151, 31, 61, 211, 6, 164, 81, 191, 76, 155, 8, 214, 77, 44, 2, 203, 68, 167, 25, 133, 170, 73, 87, 4, 216, 13, 78, 89, 101, 131, 18, 63, 93, 113, 210, 3, 29, 11, 79, 84, 42, 38, 59, 139, 10, 34, 96, 47, 109, 46, 105, 86, 66, 54, 119, 99, 74, 94, 92, 114, 125, 138, 140, 121, 136, 128, 91, 134, 135, 132, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "50", "1 -0.08", "10 0.29", "11 -0.14", "12 -0.14", "13 -0.14", "14 -0.14", "15 0.57", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.81", "32 -0.05", "33 -0.15", "34 -0.15", "35 -0.11", "4 -0.23", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.24", "7 0.06", "8 0.06", "9 0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "5 1 32 33 34 35 rings", "5 6 7 8 15 16 rings", "6 11 13 17 19 22 24 rings", "6 12 14 18 20 23 25 rings", "6 21 26 27 28 29 30 rings", "8 7 8 9 10 11 12 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }