PC-Compounds ::= { { id { id cid 2998 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 21 }, aid2 { 12, 18, 21, 20, 45, 12, 14, 39, 6, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 15, 40, 41, 16, 17, 18, 42, 19, 43, 20, 20, 44, 46, 47, 48 }, order { 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -2486, 10, -4 }, { -43634, 10, -4 }, { -5811, 10, -3 }, { -11437, 10, -4 }, { 47558, 10, -4 }, { 36055, 10, -4 }, { 60403, 10, -4 }, { 23003, 10, -4 }, { 71312, 10, -4 }, { 11697, 10, -4 }, { 84028, 10, -4 }, { -1319, 10, -4 }, { 95004, 10, -4 }, { -24875, 10, -4 }, { -33693, 10, -4 }, { -34621, 10, -4 }, { -40958, 10, -4 }, { -42812, 10, -4 }, { -49151, 10, -4 }, { -50077, 10, -4 }, { -35888, 10, -4 }, { 4438, 10, -3 }, { 49609, 10, -4 }, { 34333, 10, -4 }, { 39021, 10, -4 }, { 63924, 10, -4 }, { 58279, 10, -4 }, { 20203, 10, -4 }, { 2452, 10, -3 }, { 67669, 10, -4 }, { 73584, 10, -4 }, { 991, 10, -3 }, { 14474, 10, -4 }, { 8763, 10, -3 }, { 81847, 10, -4 }, { 103998, 10, -4 }, { 97655, 10, -4 }, { 91839, 10, -4 }, { -9467, 10, -4 }, { -24535, 10, -4 }, { -28857, 10, -4 }, { -28786, 10, -4 }, { -40305, 10, -4 }, { -54752, 10, -4 }, { -62338, 10, -4 }, { -39105, 10, -4 }, { -25151, 10, -4 }, { -37736, 10, -4 } }, y { { 6217, 10, -4 }, { -23688, 10, -4 }, { -18138, 10, -4 }, { 20967, 10, -4 }, { -269, 10, -4 }, { 8413, 10, -4 }, { 1133, 10, -4 }, { 6453, 10, -4 }, { -8284, 10, -4 }, { 14782, 10, -4 }, { -7191, 10, -4 }, { 13328, 10, -4 }, { -16284, 10, -4 }, { 2147, 10, -3 }, { 10928, 10, -4 }, { -1649, 10, -4 }, { 13714, 10, -4 }, { -11442, 10, -4 }, { 392, 10, -3 }, { -8658, 10, -4 }, { -25721, 10, -4 }, { -1077, 10, -3 }, { 2335, 10, -4 }, { 6072, 10, -4 }, { 18964, 10, -4 }, { 11508, 10, -4 }, { -1129, 10, -4 }, { -4153, 10, -4 }, { 9232, 10, -4 }, { -18627, 10, -4 }, { -5874, 10, -4 }, { 11725, 10, -4 }, { 25391, 10, -4 }, { 3163, 10, -4 }, { -9847, 10, -4 }, { -15351, 10, -4 }, { -13659, 10, -4 }, { -26762, 10, -4 }, { 26385, 10, -4 }, { 20392, 10, -4 }, { 31467, 10, -4 }, { -3238, 10, -4 }, { 23468, 10, -4 }, { 6223, 10, -4 }, { -14432, 10, -4 }, { -19121, 10, -4 }, { -24929, 10, -4 }, { -35988, 10, -4 } }, z { { -17013, 10, -4 }, { -6944, 10, -4 }, { 16129, 10, -4 }, { -1439, 10, -4 }, { -2838, 10, -4 }, { 234, 10, -3 }, { 5364, 10, -4 }, { -5398, 10, -4 }, { 212, 10, -4 }, { 622, 10, -4 }, { 8625, 10, -4 }, { -7072, 10, -4 }, { 3335, 10, -4 }, { -6735, 10, -4 }, { -692, 10, -4 }, { -6651, 10, -4 }, { 10886, 10, -4 }, { -1033, 10, -4 }, { 16503, 10, -4 }, { 10545, 10, -4 }, { -18747, 10, -4 }, { -2759, 10, -4 }, { -13295, 10, -4 }, { 1292, 10, -3 }, { 1876, 10, -4 }, { 4927, 10, -4 }, { 15883, 10, -4 }, { -5305, 10, -4 }, { -15901, 10, -4 }, { 427, 10, -4 }, { -10244, 10, -4 }, { 11, 10, -1 }, { 653, 10, -4 }, { 8603, 10, -4 }, { 19034, 10, -4 }, { 9501, 10, -4 }, { -6957, 10, -4 }, { 3505, 10, -4 }, { 6927, 10, -4 }, { -17642, 10, -4 }, { -4659, 10, -4 }, { -15652, 10, -4 }, { 15633, 10, -4 }, { 25527, 10, -4 }, { 24066, 10, -4 }, { -26876, 10, -4 }, { -1672, 10, -3 }, { -2208, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000BB600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 3458, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10291535 26 9079115591995343189", "11036077 4 18060705009402266111", "11315181 36 16988833982456169053", "125118 31 11599705291969180970", "12633257 1 17202220684357932641", "13288520 33 18040719169095657421", "13668630 136 16877664595027579192", "14142895 15 18187088391465373924", "14344974 204 17988076811711638182", "14729087 3 10519979362643282768", "15183329 4 16732701645570539490", "15348495 7 17489302031781887216", "15352257 5 18410855426797623850", "155225 5 8718287744533576150", "15716309 27 18335140895223219952", "17093844 174 17846492599990367768", "1754908 1 18129930223418167082", "17780758 139 18059858350683231489", "1818759 1 18272090432775916174", "18927931 339 18334014977914903901", "195137 175 11671772802922779218", "20281389 69 12463573971891959760", "21150785 3 13551480259116795536", "22288116 15 12035743027982977968", "23198884 109 8286203846486575288", "23522609 53 18121250720734975340", "270888 7 11743301467036997163", "351380 3 18186803607992019713", "3711267 37 13110667412216903698", "397830 11 18059277869274688312", "44555599 121 11887659707628943730", "445580 167 17240772800691615444", "559249 180 18408042910307756205", "5969126 39 16081084853808008932", "6431902 208 18186237333655082506", "9953998 17 18130787841342963728", "999808 66 18412543189814474846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40958, 10, -2 }, { 2349, 10, -2 }, { 238, 10, -2 }, { 139, 10, -2 }, { 6343, 10, -2 }, { 85, 10, -2 }, { -3, 10, -2 }, { 1502, 10, -2 }, { -911, 10, -2 }, { -33, 10, -1 }, { 66, 10, -2 }, { -216, 10, -2 }, { 44, 10, -2 }, { -87, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 809452, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2448, 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, 4, 20, 59, 6, 44, 106, 26, 93, 81, 12, 5, 19, 108, 50, 37, 67, 126, 98, 38, 42, 91, 46, 43, 102, 49, 85, 27, 105, 21, 15, 99, 66, 16, 73, 123, 61, 84, 128, 31, 110, 118, 24, 100, 9, 22, 121, 7, 75, 29, 52, 131, 125, 57, 40, 113, 65, 14, 79, 8, 127, 35, 97, 30, 101, 107, 83, 10, 114, 119, 68, 111, 45, 124, 70, 116, 62, 32, 23, 89, 72, 17, 92, 130, 13, 90, 76, 117, 80, 103, 129, 112, 34, 48, 2, 104, 39, 95, 64, 77, 115, 120, 71, 94, 78, 3, 109, 69, 82, 60, 28, 33, 53, 47, 11, 58, 25, 41, 18, 55, 86, 36, 74, 63, 96, 88, 56, 122, 54, 87, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.06", "12 0.57", "14 0.44", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 0.28", "3 -0.53", "39 0.37", "4 -0.73", "42 0.15", "43 0.15", "44 0.15", "45 0.45" } }, { 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 { 11, 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 { "6", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }