PC-Compounds ::= { { id { id cid 5389302 }, 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 }, element { o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 20, 13, 16, 47, 14, 9, 11, 13, 15, 23, 24, 8, 19, 27, 22, 10, 12, 33, 14, 16, 15, 34, 35, 18, 14, 36, 37, 17, 19, 22, 21, 38, 25, 21, 26, 39, 40, 41, 42, 43, 44, 45, 46, 48, 49, 50, 51, 52, 53, 28, 29, 30, 54, 31, 55, 32, 56, 32, 57, 58 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 12, below 33, parity any, type tetrahedral }, planar { left 10, ltop 9, lbottom 14, right 16, rtop 3, rbottom 17, 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, 58 }, conformers { { x { { -31871, 10, -4 }, { -17854, 10, -4 }, { 426, 10, -4 }, { 6696, 10, -4 }, { -26421, 10, -4 }, { -61319, 10, -4 }, { 37751, 10, -4 }, { 35723, 10, -4 }, { -21114, 10, -4 }, { -6444, 10, -4 }, { -40672, 10, -4 }, { -2407, 10, -3 }, { -1696, 10, -3 }, { -3781, 10, -4 }, { -47143, 10, -4 }, { 3092, 10, -4 }, { 17201, 10, -4 }, { -20484, 10, -4 }, { 26572, 10, -4 }, { -33315, 10, -4 }, { -26503, 10, -4 }, { 22743, 10, -4 }, { -67698, 10, -4 }, { -67852, 10, -4 }, { 26495, 10, -4 }, { -41505, 10, -4 }, { 50455, 10, -4 }, { 54422, 10, -4 }, { 58955, 10, -4 }, { 67111, 10, -4 }, { 71644, 10, -4 }, { 75721, 10, -4 }, { -25797, 10, -4 }, { -4197, 10, -3 }, { -44827, 10, -4 }, { -45197, 10, -4 }, { -42398, 10, -4 }, { -14322, 10, -4 }, { -25926, 10, -4 }, { 18355, 10, -4 }, { -63093, 10, -4 }, { -66912, 10, -4 }, { -783, 10, -2 }, { -7876, 10, -3 }, { -65296, 10, -4 }, { -65516, 10, -4 }, { -9087, 10, -4 }, { 32322, 10, -4 }, { 29234, 10, -4 }, { 16254, 10, -4 }, { -51677, 10, -4 }, { -42131, 10, -4 }, { -37199, 10, -4 }, { 48915, 10, -4 }, { 56025, 10, -4 }, { 70412, 10, -4 }, { 78348, 10, -4 }, { 85624, 10, -4 } }, y { { 22412, 10, -4 }, { -27037, 10, -4 }, { 13753, 10, -4 }, { -1903, 10, -3 }, { -9085, 10, -4 }, { -20512, 10, -4 }, { -3258, 10, -4 }, { -12119, 10, -4 }, { 1071, 10, -4 }, { -2297, 10, -4 }, { -10434, 10, -4 }, { 14554, 10, -4 }, { -17676, 10, -4 }, { -13575, 10, -4 }, { -19244, 10, -4 }, { 3305, 10, -4 }, { -1121, 10, -4 }, { 21006, 10, -4 }, { 3712, 10, -4 }, { 34158, 10, -4 }, { 33797, 10, -4 }, { -10639, 10, -4 }, { -29056, 10, -4 }, { -7358, 10, -4 }, { 13966, 10, -4 }, { 44421, 10, -4 }, { -1931, 10, -4 }, { 10343, 10, -4 }, { -12907, 10, -4 }, { 11665, 10, -4 }, { -11585, 10, -4 }, { 701, 10, -4 }, { -573, 10, -4 }, { -15031, 10, -4 }, { -347, 10, -4 }, { -15131, 10, -4 }, { -29141, 10, -4 }, { 17084, 10, -4 }, { 4174, 10, -3 }, { -16719, 10, -4 }, { -38998, 10, -4 }, { -24809, 10, -4 }, { -30532, 10, -4 }, { -8522, 10, -4 }, { -1277, 10, -4 }, { -1791, 10, -4 }, { 15701, 10, -4 }, { 11233, 10, -4 }, { 23848, 10, -4 }, { 15128, 10, -4 }, { 40741, 10, -4 }, { 53495, 10, -4 }, { 47128, 10, -4 }, { 19565, 10, -4 }, { -22635, 10, -4 }, { 21298, 10, -4 }, { -20123, 10, -4 }, { 1746, 10, -4 } }, z { { -5792, 10, -4 }, { 18758, 10, -4 }, { -20215, 10, -4 }, { 7722, 10, -4 }, { 5868, 10, -4 }, { 199, 10, -4 }, { -6813, 10, -4 }, { -16712, 10, -4 }, { -3318, 10, -4 }, { -4048, 10, -4 }, { 8329, 10, -4 }, { 2011, 10, -4 }, { 11091, 10, -4 }, { 5104, 10, -4 }, { -2258, 10, -4 }, { -11514, 10, -4 }, { -11432, 10, -4 }, { 13536, 10, -4 }, { -3281, 10, -4 }, { 886, 10, -4 }, { 1283, 10, -3 }, { -19494, 10, -4 }, { -9904, 10, -4 }, { 412, 10, -4 }, { 737, 10, -3 }, { -5714, 10, -4 }, { -1203, 10, -4 }, { 3946, 10, -4 }, { -808, 10, -4 }, { 9584, 10, -4 }, { 4833, 10, -4 }, { 10029, 10, -4 }, { -13091, 10, -4 }, { 18206, 10, -4 }, { 8775, 10, -4 }, { -12254, 10, -4 }, { -1996, 10, -4 }, { 215, 10, -2 }, { 20133, 10, -4 }, { -27275, 10, -4 }, { -997, 10, -3 }, { -19977, 10, -4 }, { -7566, 10, -4 }, { 575, 10, -4 }, { -8343, 10, -4 }, { 9537, 10, -4 }, { -20014, 10, -4 }, { 16208, 10, -4 }, { 3562, 10, -4 }, { 11159, 10, -4 }, { -7372, 10, -4 }, { 371, 10, -4 }, { -15405, 10, -4 }, { 28, 10, -2 }, { -4668, 10, -4 }, { 13365, 10, -4 }, { 5193, 10, -4 }, { 14363, 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 "00523BF60000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 803084, 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 { 50751, 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 { "10 15 18131066078647348130", "10050765 1 18266456495121519371", "10930396 42 18196069252719529258", "11646440 116 18263095460649255115", "11828532 37 18045506571614556035", "12107698 1 18340766030849016968", "12166972 35 17894629305064179293", "12403260 363 18335146409486357700", "12788726 201 18263381316070360861", "12977781 61 17701837487670850263", "13140716 1 17899438642197153635", "13782708 43 18200606812854444670", "13914758 101 16950272997209796519", "14068700 675 18334575797870384765", "14747282 305 17387969773066725490", "15131766 46 16053481811349635632", "15183329 4 13262666045974064766", "15188451 53 18261107495906633918", "15336146 87 18337678607000202260", "15420108 30 17899131612270558837", "16090146 7 17312827090934497939", "18608769 82 18343300358170404529", "20642791 13 18409736136148624063", "21033648 144 18056201271613899069", "21236236 1 18408886213433629520", "2132832 1 18187654647283136061", "23559900 14 18042968876822042961", "23929065 36 18410567375656192969", "249057 25 18040724671027794612", "283562 15 18408323272787691251", "2838139 119 17488171596501096736", "3383291 50 17894918472428252483", "3633792 109 17530954800432819647", "392239 28 18341625806150897633", "4144715 1 18335147518627117784", "4280585 95 18271241746657841391", "5104073 3 18129104429238357018", "5265222 85 11025810798596600568", "5969126 39 18343576370185695341", "6009941 240 18339359653089005560", "6698420 124 17555750815412839657", "7226269 152 18261673770417923931", "9981440 41 18129946672045423730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61514, 10, -2 }, { 1778, 10, -2 }, { 376, 10, -2 }, { 145, 10, -2 }, { 1598, 10, -2 }, { 36, 10, -1 }, { -25, 10, -2 }, { -596, 10, -2 }, { 24, 10, -1 }, { -842, 10, -2 }, { 31, 10, -2 }, { 28, 10, -2 }, { -17, 10, -2 }, { 61, 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 { 1343211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3374, 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 { 13, 55, 80, 86, 78, 68, 52, 88, 47, 62, 39, 83, 82, 77, 64, 29, 45, 46, 65, 53, 81, 51, 56, 14, 79, 72, 48, 75, 61, 44, 84, 34, 27, 31, 43, 21, 22, 6, 60, 69, 87, 23, 57, 41, 25, 30, 24, 36, 63, 28, 26, 74, 71, 8, 49, 5, 2, 33, 19, 67, 37, 73, 54, 40, 32, 7, 76, 38, 17, 85, 16, 11, 58, 35, 18, 4, 15, 59, 70, 1, 50, 66, 3, 12, 9, 42, 10, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.28", "10 -0.12", "11 0.3", "12 -0.04", "13 0.63", "14 0.56", "15 0.27", "16 0.12", "17 -0.05", "18 -0.15", "19 -0.33", "2 -0.57", "20 -0.04", "21 -0.15", "22 0.14", "23 0.27", "24 0.27", "25 0.18", "26 0.18", "27 -0.02", "28 -0.15", "29 -0.15", "3 -0.53", "30 -0.15", "31 -0.15", "32 -0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "47 0.45", "5 -0.66", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.81", "7 0.59", "8 -0.71", "9 0.62" } }, { 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 { 64, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 8 acceptor", "5 1 12 18 20 21 rings", "5 5 9 10 13 14 rings", "5 7 8 17 19 22 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }