PC-Compounds ::= { { id { id cid 57484132 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, n, n, n, n, 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, 1, 1, 2, 2, 2, 2, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 3, 4, 15, 17, 5, 6, 10, 16, 23, 24, 27, 25, 28, 21, 23, 16, 22, 21, 24, 21, 25, 23, 38, 39, 16, 18, 19, 29, 30, 20, 31, 32, 33, 34, 22, 35, 36, 26, 26, 37, 40, 41, 42, 43, 44, 45 }, order { double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -37987, 10, -4 }, { -6373, 10, -4 }, { -31881, 10, -4 }, { -52098, 10, -4 }, { -5121, 10, -4 }, { -12356, 10, -4 }, { 5805, 10, -4 }, { 21503, 10, -4 }, { 51044, 10, -4 }, { 9241, 10, -4 }, { -8204, 10, -4 }, { 15373, 10, -4 }, { 30396, 10, -4 }, { 26109, 10, -4 }, { -2888, 10, -3 }, { -15584, 10, -4 }, { -35477, 10, -4 }, { -34996, 10, -4 }, { -42793, 10, -4 }, { -27732, 10, -4 }, { 1887, 10, -3 }, { -14487, 10, -4 }, { 13305, 10, -4 }, { 24606, 10, -4 }, { 39169, 10, -4 }, { 36794, 10, -4 }, { 8804, 10, -4 }, { 5295, 10, -3 }, { -39193, 10, -4 }, { -24777, 10, -4 }, { -4537, 10, -3 }, { -39234, 10, -4 }, { -53562, 10, -4 }, { -41225, 10, -4 }, { -32283, 10, -4 }, { -8378, 10, -4 }, { 44023, 10, -4 }, { 32707, 10, -4 }, { 2938, 10, -3 }, { 676, 10, -4 }, { 815, 10, -3 }, { 7742, 10, -4 }, { 5279, 10, -3 }, { 45453, 10, -4 }, { 62808, 10, -4 } }, y { { 4337, 10, -4 }, { 11752, 10, -4 }, { 16934, 10, -4 }, { 3988, 10, -4 }, { 6007, 10, -4 }, { 2501, 10, -3 }, { 29605, 10, -4 }, { -3318, 10, -3 }, { 1657, 10, -4 }, { 11711, 10, -4 }, { -4157, 10, -4 }, { -11023, 10, -4 }, { 6689, 10, -4 }, { 19525, 10, -4 }, { -2375, 10, -4 }, { 824, 10, -4 }, { -7139, 10, -4 }, { -11257, 10, -4 }, { -2786, 10, -4 }, { -16594, 10, -4 }, { 191, 10, -3 }, { -12759, 10, -4 }, { 20794, 10, -4 }, { -19894, 10, -4 }, { -2725, 10, -4 }, { -16293, 10, -4 }, { -36307, 10, -4 }, { 15744, 10, -4 }, { -16884, 10, -4 }, { -7964, 10, -4 }, { -14221, 10, -4 }, { 6967, 10, -4 }, { -1967, 10, -4 }, { -10036, 10, -4 }, { -23553, 10, -4 }, { -16646, 10, -4 }, { -23633, 10, -4 }, { 12508, 10, -4 }, { 25767, 10, -4 }, { -32162, 10, -4 }, { -32792, 10, -4 }, { -47195, 10, -4 }, { 20183, 10, -4 }, { 20431, 10, -4 }, { 17615, 10, -4 } }, z { { 8488, 10, -4 }, { 2909, 10, -4 }, { 12532, 10, -4 }, { 4895, 10, -4 }, { 16285, 10, -4 }, { 1629, 10, -4 }, { -19438, 10, -4 }, { 1471, 10, -4 }, { 14147, 10, -4 }, { -4704, 10, -4 }, { -17188, 10, -4 }, { -1573, 10, -4 }, { 4857, 10, -4 }, { -20315, 10, -4 }, { -4787, 10, -4 }, { -7015, 10, -4 }, { 21848, 10, -4 }, { -13564, 10, -4 }, { 34348, 10, -4 }, { -24151, 10, -4 }, { -211, 10, -4 }, { -25513, 10, -4 }, { -15234, 10, -4 }, { 2678, 10, -4 }, { 891, 10, -3 }, { 8055, 10, -4 }, { -414, 10, -3 }, { 14783, 10, -4 }, { 1853, 10, -3 }, { 23819, 10, -4 }, { -12315, 10, -4 }, { 37821, 10, -4 }, { 32561, 10, -4 }, { 42393, 10, -4 }, { -31104, 10, -4 }, { -33593, 10, -4 }, { 11386, 10, -4 }, { -17161, 10, -4 }, { -27617, 10, -4 }, { 1921, 10, -4 }, { -14488, 10, -4 }, { -4207, 10, -4 }, { 4772, 10, -4 }, { 21246, 10, -4 }, { 19145, 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 "036D236400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 789006, 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 { 50828, 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 { "10165383 225 12822730647495139124", "10369192 42 16519369064546515844", "11552529 35 16558167419475382166", "11578080 2 17983256500573282813", "11725454 13 14189006701509813087", "12156800 1 16166718349178241271", "12293681 4 17168688744447995765", "12553582 1 18260268529763774030", "12596602 18 17704354381540595435", "12633257 1 17676492769344818267", "12788726 201 17128455638645347047", "12892183 10 18341902831519864257", "13583140 156 18342181102609383809", "13911987 19 17458620134355589782", "13965767 371 17630348362608658177", "14251751 18 15574710318006079704", "14341114 328 17703501173465282920", "14787075 74 17700390745264662840", "14840074 17 18261947540265536180", "14955137 171 18335432261710112428", "15422964 175 17969789579118531150", "1813 80 18261393312915777332", "20511986 3 18058708270068034737", "20600515 1 16630536110926953712", "20739085 24 18335984173412856430", "23419403 2 17168706465324445677", "23559900 14 18117016393738329107", "3286 77 17168152260125002781", "392239 28 17627766915354554162", "469060 322 18265028349828175174", "59755656 520 17540564704180502020", "6287921 2 18341614763948027014", "9849439 229 16628583306084350449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51794, 10, -2 }, { 915, 10, -2 }, { 302, 10, -2 }, { 263, 10, -2 }, { 251, 10, -2 }, { 177, 10, -2 }, { -26, 10, -2 }, { -157, 10, -2 }, { -606, 10, -2 }, { 161, 10, -2 }, { 82, 10, -2 }, { -23, 10, -1 }, { -42, 10, -2 }, { -194, 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 { 1066638, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 20, 41, 52, 26, 44, 5, 4, 43, 32, 51, 15, 14, 46, 30, 39, 47, 3, 31, 34, 24, 57, 22, 27, 9, 58, 48, 21, 37, 23, 7, 53, 11, 33, 35, 38, 17, 12, 16, 28, 40, 45, 42, 50, 49, 8, 2, 56, 19, 18, 13, 36, 10, 54, 25, 6, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.2", "10 -0.57", "11 -0.62", "12 -0.62", "13 -0.62", "14 -0.8", "15 -0.01", "16 0.3", "17 0.11", "18 -0.15", "2 1.45", "20 -0.15", "21 0.82", "22 0.16", "23 0.87", "24 0.39", "25 0.39", "26 -0.15", "27 0.28", "28 0.28", "3 -0.65", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.37", "4 -0.65", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.36", "9 -0.36" } }, { 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 { 8, 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 { "10", "1 11 acceptor", "1 14 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "6 11 15 16 18 20 22 rings", "6 12 13 21 24 25 26 rings" } } }, count { heavy-atom 28, 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 2 } } }