PC-Compounds ::= { { id { id cid 56443786 }, 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 }, element { s, f, f, 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, 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, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 20, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29 }, aid2 { 21, 23, 28, 28, 20, 28, 16, 27, 16, 21, 36, 15, 21, 17, 27, 41, 11, 13, 14, 16, 30, 31, 15, 20, 22, 18, 32, 19, 33, 23, 18, 19, 34, 35, 24, 25, 37, 38, 26, 39, 26, 40, 42, 29, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 24661, 10, -4 }, { 12625, 10, -4 }, { 19197, 10, -4 }, { 3167, 10, -3 }, { -3566, 10, -4 }, { -70187, 10, -4 }, { 3528, 10, -4 }, { 23279, 10, -4 }, { -62721, 10, -4 }, { -30654, 10, -4 }, { -19111, 10, -4 }, { 45731, 10, -4 }, { -34311, 10, -4 }, { -37686, 10, -4 }, { 35947, 10, -4 }, { -5728, 10, -4 }, { -52032, 10, -4 }, { -44999, 10, -4 }, { -48375, 10, -4 }, { 4333, 10, -3 }, { 16458, 10, -4 }, { 57751, 10, -4 }, { 38559, 10, -4 }, { 52949, 10, -4 }, { 67371, 10, -4 }, { 6497, 10, -3 }, { -70891, 10, -4 }, { 23622, 10, -4 }, { -81385, 10, -4 }, { -20724, 10, -4 }, { -18849, 10, -4 }, { -28892, 10, -4 }, { -34913, 10, -4 }, { -47734, 10, -4 }, { -53332, 10, -4 }, { 359, 10, -4 }, { 59816, 10, -4 }, { 47612, 10, -4 }, { 51344, 10, -4 }, { 7673, 10, -3 }, { -64763, 10, -4 }, { 72477, 10, -4 }, { 28662, 10, -4 }, { -87746, 10, -4 }, { -76561, 10, -4 }, { -87604, 10, -4 } }, y { { 30891, 10, -4 }, { -28922, 10, -4 }, { -20478, 10, -4 }, { -17109, 10, -4 }, { 6934, 10, -4 }, { -18247, 10, -4 }, { 23807, 10, -4 }, { 10092, 10, -4 }, { -7631, 10, -4 }, { 15923, 10, -4 }, { 24402, 10, -4 }, { 322, 10, -4 }, { 1592, 10, -3 }, { 8075, 10, -4 }, { 10406, 10, -4 }, { 17201, 10, -4 }, { 222, 10, -4 }, { 807, 10, -3 }, { 224, 10, -4 }, { -13107, 10, -4 }, { 20407, 10, -4 }, { 4123, 10, -4 }, { 20924, 10, -4 }, { -22733, 10, -4 }, { -5505, 10, -4 }, { -18933, 10, -4 }, { -16082, 10, -4 }, { -26352, 10, -4 }, { -22846, 10, -4 }, { 27557, 10, -4 }, { 33691, 10, -4 }, { 2198, 10, -3 }, { 7989, 10, -4 }, { 8161, 10, -4 }, { -5582, 10, -4 }, { 32258, 10, -4 }, { 14527, 10, -4 }, { 23248, 10, -4 }, { -33219, 10, -4 }, { -2548, 10, -4 }, { -7083, 10, -4 }, { -26423, 10, -4 }, { -35796, 10, -4 }, { -29124, 10, -4 }, { -29114, 10, -4 }, { -15317, 10, -4 } }, z { { 13535, 10, -4 }, { 9755, 10, -4 }, { -9177, 10, -4 }, { 9414, 10, -4 }, { -15148, 10, -4 }, { -11336, 10, -4 }, { -268, 10, -4 }, { -1754, 10, -4 }, { 8348, 10, -4 }, { -462, 10, -3 }, { -9288, 10, -4 }, { 67, 10, -3 }, { 884, 10, -3 }, { -1376, 10, -3 }, { 3741, 10, -4 }, { -8787, 10, -4 }, { 4023, 10, -4 }, { 13162, 10, -4 }, { -9439, 10, -4 }, { 3581, 10, -4 }, { 2704, 10, -4 }, { -5298, 10, -4 }, { 12269, 10, -4 }, { 523, 10, -4 }, { -8356, 10, -4 }, { -5445, 10, -4 }, { 718, 10, -4 }, { 2212, 10, -4 }, { 918, 10, -3 }, { -19676, 10, -4 }, { -3467, 10, -4 }, { 16053, 10, -4 }, { -24269, 10, -4 }, { 23683, 10, -4 }, { -17093, 10, -4 }, { 4416, 10, -4 }, { -7704, 10, -4 }, { 1771, 10, -3 }, { 2866, 10, -4 }, { -13006, 10, -4 }, { 18305, 10, -4 }, { -7793, 10, -4 }, { -42, 10, -4 }, { 288, 10, -3 }, { 16732, 10, -4 }, { 14104, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D438A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 804644, 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 { 40597, 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 { "10316853 100 18334294309597484314", "10669705 251 18116442625549039899", "11409948 8 18342446081407813256", "11578080 2 16772084043475743946", "11963148 33 18336259025503387626", "12596602 18 17775847917101429697", "12778500 126 13542470834894694926", "13383661 66 17915472601522619198", "13402501 40 18260834782415248506", "13533116 47 18270679891356695209", "13782708 43 18188206503388103128", "14950920 106 17846500348659898817", "15238133 3 11815598814913375936", "15361156 5 17895767205484810157", "15510800 12 17677342744354080443", "15721738 202 18201719557133541171", "18608769 82 18335700580990875326", "21049683 271 18410578405633992660", "21197605 99 18340488962424706618", "21585482 310 17749681796056922299", "21774942 28 12035717700487012558", "23522609 53 18124067622154193776", "23559900 14 18187078442876184941", "23569917 315 18265618672891224722", "25222932 49 18410572847497308214", "25269216 80 16443348672542262781", "2748736 6 9079111146382223639", "3737641 26 17984986982067751750", "404807 78 17531258304318183458", "437795 51 18342174488687015724", "439807 62 18260829241828269597", "4461854 278 18059303149041515767", "465052 167 18201720639660634188", "474113 269 18059847408029311999", "484989 97 18334865987657855818", "508706 21 17530685403473513545", "5104073 3 17703789223626090849", "5309563 4 18409728439383178129", "57724786 102 12966545591882717562", "86090 222 18187361060344994411", "8863177 126 18411979182776924080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55356, 10, -2 }, { 2061, 10, -2 }, { 357, 10, -2 }, { 128, 10, -2 }, { 2275, 10, -2 }, { 34, 10, -2 }, { -3, 10, -2 }, { 1609, 10, -2 }, { 6, 10, -1 }, { -14, 10, -1 }, { 78, 10, -2 }, { 75, 10, -2 }, { -31, 10, -2 }, { 133, 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 { 1177712, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 311, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 104, 83, 123, 96, 122, 92, 43, 75, 91, 36, 112, 98, 59, 32, 106, 113, 142, 93, 87, 149, 140, 56, 72, 132, 30, 148, 133, 120, 84, 105, 3, 128, 136, 61, 103, 33, 114, 143, 62, 131, 85, 111, 40, 125, 67, 78, 109, 130, 45, 116, 144, 42, 46, 108, 86, 100, 38, 146, 69, 70, 118, 37, 58, 25, 139, 18, 121, 63, 145, 4, 102, 57, 135, 60, 12, 53, 51, 47, 101, 15, 49, 97, 107, 14, 79, 74, 110, 80, 66, 35, 34, 44, 127, 23, 7, 129, 88, 73, 94, 124, 76, 27, 5, 137, 50, 20, 26, 89, 6, 19, 81, 90, 16, 11, 99, 24, 29, 54, 13, 134, 71, 147, 17, 2, 150, 115, 55, 68, 52, 95, 65, 28, 48, 117, 119, 64, 39, 9, 126, 77, 10, 22, 82, 21, 31, 8, 41, 138, 141 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 -0.14", "11 0.2", "12 0.05", "13 -0.15", "14 -0.15", "15 0.17", "16 0.57", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.08", "21 0.44", "22 -0.15", "23 -0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.57", "28 0.96", "29 0.06", "3 -0.34", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.37", "42 0.15", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.57", "9 -0.55" } }, { 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 { 9, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "5 1 8 15 21 23 rings", "6 10 13 14 17 18 19 rings", "6 12 20 22 24 25 26 rings" } } }, count { heavy-atom 29, 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 15 } } }