PC-Compounds ::= { { id { id cid 57091852 }, 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 { 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 11, 16, 20, 7, 35, 36, 14, 16, 38, 20, 44, 45, 8, 9, 26, 11, 27, 28, 10, 13, 12, 29, 30, 16, 17, 18, 31, 15, 20, 32, 19, 33, 34, 18, 37, 39, 21, 22, 23, 40, 24, 41, 25, 42, 25, 43, 46 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 26, parity any, type tetrahedral }, tetrahedral { center 14, above 5, top 15, bottom 20, below 32, 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 }, conformers { { x { { 16484, 10, -4 }, { -5096, 10, -4 }, { -31939, 10, -4 }, { 47051, 10, -4 }, { -13478, 10, -4 }, { -44675, 10, -4 }, { 44156, 10, -4 }, { 40027, 10, -4 }, { 33273, 10, -4 }, { 2029, 10, -3 }, { 2557, 10, -3 }, { 10394, 10, -4 }, { 36068, 10, -4 }, { -27374, 10, -4 }, { -33507, 10, -4 }, { -3136, 10, -4 }, { 13311, 10, -4 }, { 26135, 10, -4 }, { -26383, 10, -4 }, { -34764, 10, -4 }, { -30516, 10, -4 }, { -15665, 10, -4 }, { -23933, 10, -4 }, { -908, 10, -3 }, { -13214, 10, -4 }, { 53322, 10, -4 }, { 46691, 10, -4 }, { 40917, 10, -4 }, { 24105, 10, -4 }, { 22766, 10, -4 }, { 46048, 10, -4 }, { -28123, 10, -4 }, { -44128, 10, -4 }, { -3338, 10, -3 }, { 50972, 10, -4 }, { 5424, 10, -3 }, { 5714, 10, -4 }, { -11211, 10, -4 }, { 28423, 10, -4 }, { -38839, 10, -4 }, { -12343, 10, -4 }, { -27145, 10, -4 }, { -723, 10, -4 }, { -46883, 10, -4 }, { -50271, 10, -4 }, { -8078, 10, -4 } }, y { { 8069, 10, -4 }, { -8194, 10, -4 }, { -30901, 10, -4 }, { 9859, 10, -4 }, { -12151, 10, -4 }, { -25155, 10, -4 }, { 4053, 10, -4 }, { 14829, 10, -4 }, { -636, 10, -3 }, { -3741, 10, -4 }, { 1898, 10, -3 }, { -13585, 10, -4 }, { -18904, 10, -4 }, { -9815, 10, -4 }, { 1332, 10, -4 }, { -11171, 10, -4 }, { -26006, 10, -4 }, { -28661, 10, -4 }, { 14537, 10, -4 }, { -22921, 10, -4 }, { 23522, 10, -4 }, { 17755, 10, -4 }, { 35727, 10, -4 }, { 29958, 10, -4 }, { 38945, 10, -4 }, { -676, 10, -4 }, { 23516, 10, -4 }, { 10693, 10, -4 }, { 23278, 10, -4 }, { 2668, 10, -3 }, { -21164, 10, -4 }, { -7078, 10, -4 }, { 2568, 10, -4 }, { -1516, 10, -4 }, { 2718, 10, -4 }, { 17024, 10, -4 }, { -33751, 10, -4 }, { -14769, 10, -4 }, { -38341, 10, -4 }, { 21114, 10, -4 }, { 10856, 10, -4 }, { 4272, 10, -3 }, { 32456, 10, -4 }, { -18494, 10, -4 }, { -33613, 10, -4 }, { 48441, 10, -4 } }, z { { 957, 10, -3 }, { 19664, 10, -4 }, { -9562, 10, -4 }, { -13051, 10, -4 }, { -159, 10, -3 }, { 8671, 10, -4 }, { 93, 10, -4 }, { 10163, 10, -4 }, { -889, 10, -4 }, { 3733, 10, -4 }, { 7847, 10, -4 }, { 2908, 10, -4 }, { -6533, 10, -4 }, { 1625, 10, -4 }, { -6928, 10, -4 }, { 7768, 10, -4 }, { -2706, 10, -4 }, { -7442, 10, -4 }, { -529, 10, -3 }, { -657, 10, -4 }, { 4545, 10, -4 }, { -13616, 10, -4 }, { 6055, 10, -4 }, { -12106, 10, -4 }, { -2271, 10, -4 }, { 384, 10, -3 }, { 9643, 10, -4 }, { 203, 10, -2 }, { -2135, 10, -4 }, { 15113, 10, -4 }, { -10211, 10, -4 }, { 12218, 10, -4 }, { -443, 10, -3 }, { -1754, 10, -3 }, { -19179, 10, -4 }, { -12106, 10, -4 }, { -341, 10, -3 }, { -11146, 10, -4 }, { -11803, 10, -4 }, { 11105, 10, -4 }, { -21328, 10, -4 }, { 13719, 10, -4 }, { -18578, 10, -4 }, { 16004, 10, -4 }, { 8386, 10, -4 }, { -1089, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0367270C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 693301, 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 { 50777, 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 { "10006869 2 18189893111940369539", "10498660 4 18261663831283365365", "10616163 171 18411418397418506852", "10670039 82 18261405476912246660", "12173636 292 18051686651527383589", "12403259 226 18341607157434085306", "12633257 1 17978220565476256396", "12788726 201 18261387888335542387", "128993 33 17756141185423788645", "13944108 23 16244621497133854652", "14081887 123 18410566284312324701", "14251757 5 17836663928411359894", "14363568 33 17469626442553478745", "14713325 29 18410575072078916106", "14955137 171 17977677725145725883", "17357779 13 18265037219141428173", "19930381 70 18051968418271641801", "20465049 17 17403180300913755557", "20600515 1 17168981351794839831", "20775438 99 17479116130555968557", "221357 26 18271241599684272564", "22393880 68 18271251538966849230", "23536364 44 17915201052383673492", "23557571 272 18335421300515729511", "23558518 356 18261114028330384040", "23559900 14 17983290427295251490", "469060 322 18337122270662901305", "6287921 2 18408893940338745444", "6913067 236 17984678246453916250", "7399639 24 18200019780871032178", "81228 2 18114188522988402227", "9709674 26 18269830930655761766" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48194, 10, -2 }, { 833, 10, -2 }, { 468, 10, -2 }, { 12, 10, -1 }, { 384, 10, -2 }, { 98, 10, -2 }, { 6, 10, -2 }, { -57, 10, -2 }, { -62, 10, -2 }, { -395, 10, -2 }, { -41, 10, -2 }, { 5, 10, -2 }, { 21, 10, -2 }, { 87, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1035748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2632, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 174, 15, 135, 136, 118, 125, 155, 78, 157, 32, 116, 17, 131, 22, 84, 132, 164, 13, 168, 143, 60, 145, 127, 181, 35, 138, 31, 98, 52, 19, 45, 30, 177, 186, 23, 76, 88, 80, 178, 159, 47, 20, 106, 50, 9, 119, 104, 151, 85, 27, 101, 70, 180, 112, 115, 124, 91, 187, 44, 18, 134, 113, 105, 156, 173, 79, 92, 59, 100, 51, 21, 68, 114, 16, 90, 139, 170, 176, 110, 8, 163, 142, 53, 185, 69, 166, 65, 117, 77, 74, 130, 179, 57, 150, 144, 87, 25, 82, 137, 148, 71, 152, 175, 83, 54, 96, 161, 34, 49, 11, 24, 89, 120, 184, 14, 86, 48, 171, 103, 93, 122, 73, 153, 39, 160, 37, 2, 167, 141, 129, 26, 140, 109, 6, 81, 147, 41, 72, 128, 64, 63, 33, 4, 28, 162, 126, 182, 75, 10, 107, 169, 38, 149, 5, 7, 3, 158, 99, 123, 46, 61, 97, 154, 165, 12, 95, 62, 94, 108, 183, 146, 56, 66, 42, 133, 43, 121, 111, 172, 40, 29, 36, 67, 58, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 0.08", "11 0.28", "12 0.09", "13 -0.15", "14 0.36", "15 0.14", "16 0.54", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "31 0.15", "35 0.36", "36 0.36", "37 0.15", "38 0.37", "39 0.15", "4 -0.99", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.37", "46 0.15", "5 -0.73", "6 -0.8", "7 0.41", "9 -0.14" } }, { 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 { 68, 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 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "6 1 7 8 9 10 11 rings", "6 19 21 22 23 24 25 rings", "6 9 10 12 13 17 18 rings" } } }, count { heavy-atom 25, 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 6 } } }