PC-Compounds ::= { { id { id cid 54433445 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 20, 56, 20, 5, 6, 23, 7, 24, 8, 25, 26, 9, 27, 15, 28, 29, 10, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 16, 39, 40, 20, 41, 42, 17, 43, 44, 18, 45, 46, 19, 47, 48, 21, 49, 50, 22, 51, 52, 53, 54, 55 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 23, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 24, parity any, type tetrahedral }, planar { left 7, ltop 5, lbottom 27, right 9, rtop 10, rbottom 30, parity any, 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 }, conformers { { x { { 2766, 10, -4 }, { 65448, 10, -4 }, { 51772, 10, -4 }, { 4271, 10, -4 }, { -4902, 10, -4 }, { 17659, 10, -4 }, { -19423, 10, -4 }, { 28894, 10, -4 }, { -27882, 10, -4 }, { -42629, 10, -4 }, { -4727, 10, -3 }, { -41128, 10, -4 }, { -44933, 10, -4 }, { -39293, 10, -4 }, { 42561, 10, -4 }, { -23985, 10, -4 }, { -18857, 10, -4 }, { -3581, 10, -4 }, { 3308, 10, -4 }, { 53389, 10, -4 }, { 18467, 10, -4 }, { 25348, 10, -4 }, { 304, 10, -4 }, { -1723, 10, -4 }, { 20272, 10, -4 }, { 17233, 10, -4 }, { -23366, 10, -4 }, { 2937, 10, -3 }, { 26396, 10, -4 }, { -24042, 10, -4 }, { -47867, 10, -4 }, { -45652, 10, -4 }, { -44965, 10, -4 }, { -58197, 10, -4 }, { -30257, 10, -4 }, { -44575, 10, -4 }, { -41411, 10, -4 }, { -55861, 10, -4 }, { -43069, 10, -4 }, { -43124, 10, -4 }, { 45297, 10, -4 }, { 4216, 10, -3 }, { -20195, 10, -4 }, { -20175, 10, -4 }, { -22569, 10, -4 }, { -22934, 10, -4 }, { 69, 10, -4 }, { -827, 10, -4 }, { 1219, 10, -4 }, { -618, 10, -4 }, { 2244, 10, -3 }, { 20859, 10, -4 }, { 23275, 10, -4 }, { 36188, 10, -4 }, { 21958, 10, -4 }, { 72522, 10, -4 } }, y { { -26638, 10, -4 }, { -5512, 10, -4 }, { -2927, 10, -4 }, { -16339, 10, -4 }, { -28019, 10, -4 }, { -16089, 10, -4 }, { -25546, 10, -4 }, { -11411, 10, -4 }, { -26936, 10, -4 }, { -24259, 10, -4 }, { -13292, 10, -4 }, { 563, 10, -4 }, { 6605, 10, -4 }, { 20691, 10, -4 }, { -10964, 10, -4 }, { 21096, 10, -4 }, { 35315, 10, -4 }, { 36259, 10, -4 }, { 31414, 10, -4 }, { -6077, 10, -4 }, { 33254, 10, -4 }, { 28812, 10, -4 }, { -655, 10, -3 }, { -35787, 10, -4 }, { -2601, 10, -3 }, { -9405, 10, -4 }, { -22255, 10, -4 }, { -18049, 10, -4 }, { -1462, 10, -4 }, { -3026, 10, -3 }, { -33555, 10, -4 }, { -21816, 10, -4 }, { -16358, 10, -4 }, { -12504, 10, -4 }, { -157, 10, -4 }, { 7272, 10, -4 }, { 181, 10, -4 }, { 706, 10, -3 }, { 2734, 10, -3 }, { 24556, 10, -4 }, { -20987, 10, -4 }, { -4179, 10, -4 }, { 17511, 10, -4 }, { 14382, 10, -4 }, { 4194, 10, -3 }, { 39095, 10, -4 }, { 30424, 10, -4 }, { 46705, 10, -4 }, { 20794, 10, -4 }, { 36944, 10, -4 }, { 2746, 10, -3 }, { 43785, 10, -4 }, { 18281, 10, -4 }, { 30026, 10, -4 }, { 34773, 10, -4 }, { -2327, 10, -4 } }, z { { -5784, 10, -4 }, { 477, 10, -3 }, { -13177, 10, -4 }, { 4071, 10, -4 }, { 6248, 10, -4 }, { 10409, 10, -4 }, { 665, 10, -3 }, { 1034, 10, -4 }, { -3676, 10, -4 }, { -2853, 10, -4 }, { -12501, 10, -4 }, { -10111, 10, -4 }, { 3433, 10, -4 }, { 5562, 10, -4 }, { 7884, 10, -4 }, { 575, 10, -3 }, { 8183, 10, -4 }, { 8754, 10, -4 }, { -4023, 10, -4 }, { -1469, 10, -4 }, { -3171, 10, -4 }, { -15981, 10, -4 }, { 1752, 10, -4 }, { 13117, 10, -4 }, { 14306, 10, -4 }, { 19094, 10, -4 }, { 16233, 10, -4 }, { -7693, 10, -4 }, { -2857, 10, -4 }, { -1329, 10, -3 }, { -5406, 10, -4 }, { 7391, 10, -4 }, { -22787, 10, -4 }, { -11909, 10, -4 }, { -11138, 10, -4 }, { -18079, 10, -4 }, { 11579, 10, -4 }, { 4236, 10, -4 }, { -2303, 10, -4 }, { 15086, 10, -4 }, { 11355, 10, -4 }, { 16475, 10, -4 }, { -3853, 10, -4 }, { 13535, 10, -4 }, { 266, 10, -4 }, { 17639, 10, -4 }, { 17296, 10, -4 }, { 10654, 10, -4 }, { -5707, 10, -4 }, { -1264, 10, -3 }, { 5246, 10, -4 }, { -1286, 10, -4 }, { -18123, 10, -4 }, { -1508, 10, -3 }, { -24514, 10, -4 }, { -1235, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033E96A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 61686, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10087517 78 18341323440431835082", "10429389 16 17771925847920473710", "10454371 7 18342186549065836012", "10670039 82 18411696548291139762", "10871710 139 18197773298707036889", "1100329 8 18410015437930184321", "13615921 28 18341320176356884981", "14117953 113 17688019817401523597", "14251764 75 17552645747136148705", "14295343 760 17915202151937513006", "14647877 51 18198897187994568872", "15297060 5 18059577919014081546", "161222 10 17979662068434156260", "18336668 15 18187364337273470733", "20765182 5 18411135805724003224", "373842 8 18266733778700558416", "437795 70 18126028004531327206", "463206 1 18410863169906467833", "9543594 6 18412537739052908432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43514, 10, -2 }, { 1157, 10, -2 }, { 565, 10, -2 }, { 118, 10, -2 }, { 1098, 10, -2 }, { 423, 10, -2 }, { -25, 10, -2 }, { -441, 10, -2 }, { -205, 10, -2 }, { -203, 10, -2 }, { 51, 10, -2 }, { 12, 10, -2 }, { 31, 10, -2 }, { -207, 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 { 819221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2698, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 62, 3, 119, 93, 97, 155, 107, 104, 11, 150, 81, 83, 90, 187, 122, 100, 94, 103, 99, 28, 36, 73, 18, 113, 35, 156, 108, 52, 175, 37, 54, 196, 136, 33, 88, 41, 135, 87, 192, 80, 57, 186, 188, 15, 19, 157, 115, 64, 169, 121, 161, 67, 181, 182, 46, 116, 133, 44, 158, 34, 82, 84, 78, 7, 38, 163, 130, 139, 112, 146, 111, 126, 180, 59, 129, 85, 193, 148, 27, 151, 60, 68, 137, 177, 149, 4, 101, 154, 6, 142, 5, 2, 79, 109, 105, 190, 32, 183, 45, 140, 72, 178, 40, 165, 167, 17, 160, 170, 199, 96, 26, 58, 176, 147, 198, 16, 21, 29, 10, 117, 12, 8, 197, 144, 23, 66, 39, 98, 51, 159, 65, 89, 76, 145, 31, 141, 132, 120, 70, 25, 131, 123, 48, 43, 152, 9, 50, 174, 106, 114, 92, 75, 168, 24, 49, 55, 166, 86, 102, 189, 53, 61, 30, 20, 118, 179, 173, 110, 128, 63, 164, 191, 153, 91, 13, 143, 95, 195, 162, 184, 185, 22, 134, 71, 77, 125, 14, 172, 69, 56, 171, 194, 47, 74, 127, 138, 124 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.3", "10 0.14", "15 0.06", "2 -0.65", "20 0.66", "23 0.1", "24 0.1", "27 0.15", "3 -0.57", "30 0.15", "4 -0.05", "5 0.09", "56 0.5", "6 0.09", "7 -0.19", "9 -0.29" } }, { 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 { 156, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 20 anion" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }