PC-Compound ::= { id { id cid 54691579 }, 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 }, element { s, s, s, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 15, 15, 17, 17, 17, 20, 20, 21, 22, 22, 22 }, aid2 { 11, 14, 14, 17, 19, 21, 13, 32, 16, 18, 12, 16, 23, 12, 14, 18, 19, 27, 19, 20, 12, 13, 15, 16, 24, 18, 25, 26, 21, 22, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -22329, 10, -4 }, { -2521, 10, -4 }, { 27279, 10, -4 }, { -41325, 10, -4 }, { -29374, 10, -4 }, { 23331, 10, -4 }, { -19589, 10, -4 }, { -10267, 10, -4 }, { 21166, 10, -4 }, { 32445, 10, -4 }, { -25757, 10, -4 }, { -18443, 10, -4 }, { -34578, 10, -4 }, { -115, 10, -2 }, { -35761, 10, -4 }, { -28014, 10, -4 }, { 12651, 10, -4 }, { 19732, 10, -4 }, { 27093, 10, -4 }, { 37069, 10, -4 }, { 35168, 10, -4 }, { 43523, 10, -4 }, { -14091, 10, -4 }, { -42336, 10, -4 }, { 19293, 10, -4 }, { 10141, 10, -4 }, { 17656, 10, -4 }, { 3793, 10, -3 }, { 53935, 10, -4 }, { 38339, 10, -4 }, { 43413, 10, -4 }, { -4692, 10, -3 } }, y { { -1873, 10, -3 }, { -36649, 10, -4 }, { 16251, 10, -4 }, { 3602, 10, -4 }, { 3088, 10, -3 }, { -2375, 10, -3 }, { 10055, 10, -4 }, { -12092, 10, -4 }, { -8931, 10, -4 }, { 4982, 10, -4 }, { -3404, 10, -4 }, { -1717, 10, -4 }, { 6415, 10, -4 }, { -2169, 10, -3 }, { 17865, 10, -4 }, { 20255, 10, -4 }, { -31384, 10, -4 }, { -21036, 10, -4 }, { 2957, 10, -4 }, { 17981, 10, -4 }, { 25623, 10, -4 }, { 22518, 10, -4 }, { 11029, 10, -4 }, { 25842, 10, -4 }, { -39998, 10, -4 }, { -27663, 10, -4 }, { -8109, 10, -4 }, { 3592, 10, -3 }, { 19159, 10, -4 }, { 18437, 10, -4 }, { 33433, 10, -4 }, { 11268, 10, -4 } }, z { { -12245, 10, -4 }, { 2268, 10, -4 }, { 15013, 10, -4 }, { -22285, 10, -4 }, { 14979, 10, -4 }, { -9042, 10, -4 }, { 13177, 10, -4 }, { 9735, 10, -4 }, { 9058, 10, -4 }, { -7671, 10, -4 }, { -5595, 10, -4 }, { 5978, 10, -4 }, { -10673, 10, -4 }, { 808, 10, -4 }, { -3764, 10, -4 }, { 8937, 10, -4 }, { 10867, 10, -4 }, { 2386, 10, -4 }, { 4165, 10, -4 }, { -8314, 10, -4 }, { 3009, 10, -4 }, { -2079, 10, -3 }, { 2165, 10, -3 }, { -7055, 10, -4 }, { 1206, 10, -3 }, { 20841, 10, -4 }, { 18565, 10, -4 }, { 4788, 10, -4 }, { -21103, 10, -4 }, { -29526, 10, -4 }, { -21627, 10, -4 }, { -24429, 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 "034286FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 344543, 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 { 45754, 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 { "10498660 4 18268706297801402340", "11370993 144 13119651503893112588", "11370993 70 18337939199265053568", "11640471 11 17605538045883902338", "12173636 292 18412267259097211401", "12363563 72 10880002345576492628", "12788726 201 18046620389324642451", "13134695 92 17464527607825193026", "13583140 156 17532651231306195243", "14123250 116 18342460352471183689", "14468879 13 17749098990000108229", "14713325 29 17684961341784620950", "14787075 74 18264762333030307879", "151778 21 18193011338778556328", "15342168 16 18261961756417615605", "15475509 35 12245681700011828029", "17980427 23 17842246226249747522", "20465049 17 17983044183100988674", "20567600 299 17690543209282474844", "21315764 21 17900244326322283189", "21860390 5 17981599369040725558", "2255824 54 18265333898133970858", "22749437 52 18337379522060842120", "22907989 373 17904210574063951022", "23558518 356 18341890732608099395", "238 59 18272365382283124810", "469060 322 17899710238706749315", "474 4 18264203626029139355", "5048184 11 18408326613676258820", "6034566 193 17968671539160434309", "6328613 192 18335134350458101624", "84936 182 18342166739832362394", "9981440 41 18265035011439009730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42677, 10, -2 }, { 806, 10, -2 }, { 436, 10, -2 }, { 169, 10, -2 }, { 342, 10, -2 }, { 234, 10, -2 }, { 45, 10, -2 }, { -737, 10, -2 }, { 342, 10, -2 }, { -1, 10, -2 }, { -91, 10, -2 }, { 9, 10, -2 }, { -84, 10, -2 }, { -132, 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 { 881236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2468, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 141, 129, 13, 126, 181, 201, 24, 4, 188, 15, 140, 113, 210, 32, 170, 139, 46, 55, 56, 9, 59, 164, 175, 33, 7, 25, 152, 143, 37, 106, 189, 110, 160, 183, 200, 35, 58, 180, 85, 209, 198, 176, 99, 168, 49, 204, 135, 172, 80, 52, 150, 12, 185, 193, 2, 17, 173, 16, 133, 167, 136, 21, 162, 22, 102, 119, 194, 109, 38, 149, 72, 45, 138, 105, 207, 36, 147, 196, 77, 29, 178, 192, 43, 125, 65, 101, 151, 202, 211, 84, 171, 27, 203, 20, 159, 156, 19, 132, 114, 120, 66, 75, 47, 134, 116, 91, 18, 79, 166, 208, 165, 158, 10, 199, 63, 142, 62, 154, 93, 31, 187, 97, 112, 68, 11, 14, 182, 122, 115, 174, 3, 144, 53, 177, 5, 71, 100, 69, 146, 23, 103, 191, 184, 41, 107, 70, 44, 127, 96, 64, 161, 26, 206, 179, 205, 128, 82, 197, 54, 157, 131, 6, 104, 61, 190, 163, 169, 60, 137, 90, 78, 34, 130, 94, 67, 145, 123, 186, 155, 117, 124, 30, 111, 50, 73, 86, 39, 88, 57, 153, 28, 76, 8, 108, 118, 81, 121, 40, 51, 74, 148, 42, 48, 89, 195, 87, 92, 95, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.08", "10 -0.57", "11 -0.01", "12 0.29", "13 0.12", "14 0.43", "15 -0.14", "16 0.62", "17 0.29", "18 0.57", "19 0.44", "2 -0.29", "20 0.05", "21 -0.11", "22 0.18", "23 0.37", "24 0.15", "27 0.37", "28 0.15", "3 -0.08", "32 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.57", "9 -0.49" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "5 1 8 11 12 14 rings", "5 3 10 19 20 21 rings", "6 7 11 12 13 15 16 rings" } } }, count { heavy-atom 22, 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 45 } }