PC-Compounds ::= { { id { id cid 31288 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14 }, aid2 { 6, 8, 9, 11, 12, 13, 13, 6, 7, 15, 16, 17, 18, 10, 19, 20, 9, 21, 22, 23, 24, 25, 26, 27, 12, 28, 29, 30, 31, 14, 32, 33, 34 }, order { 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 } }, 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 }, conformers { { x { { -27981, 10, -4 }, { 7884, 10, -4 }, { 43306, 10, -4 }, { 57045, 10, -4 }, { -51921, 10, -4 }, { -39475, 10, -4 }, { -64693, 10, -4 }, { -15986, 10, -4 }, { -412, 10, -3 }, { -77095, 10, -4 }, { 19369, 10, -4 }, { 31808, 10, -4 }, { 55359, 10, -4 }, { 665, 10, -2 }, { -51698, 10, -4 }, { -51718, 10, -4 }, { -39301, 10, -4 }, { -3944, 10, -3 }, { -65012, 10, -4 }, { -64777, 10, -4 }, { -15596, 10, -4 }, { -15616, 10, -4 }, { -4426, 10, -4 }, { -4561, 10, -4 }, { -77486, 10, -4 }, { -86124, 10, -4 }, { -77242, 10, -4 }, { 19341, 10, -4 }, { 19341, 10, -4 }, { 31923, 10, -4 }, { 31776, 10, -4 }, { 65838, 10, -4 }, { 76099, 10, -4 }, { 65989, 10, -4 } }, y { { 305, 10, -3 }, { -2761, 10, -4 }, { 5296, 10, -4 }, { -13276, 10, -4 }, { 3463, 10, -4 }, { -5295, 10, -4 }, { -4887, 10, -4 }, { -4572, 10, -4 }, { 487, 10, -3 }, { 3881, 10, -4 }, { 5602, 10, -4 }, { -3075, 10, -4 }, { -1158, 10, -4 }, { 8862, 10, -4 }, { 10323, 10, -4 }, { 9823, 10, -4 }, { -11357, 10, -4 }, { -11985, 10, -4 }, { -10934, 10, -4 }, { -11826, 10, -4 }, { -10845, 10, -4 }, { -1122, 10, -3 }, { 11419, 10, -4 }, { 11243, 10, -4 }, { 10749, 10, -4 }, { -2302, 10, -4 }, { 9805, 10, -4 }, { 12124, 10, -4 }, { 12028, 10, -4 }, { -9377, 10, -4 }, { -9674, 10, -4 }, { 14887, 10, -4 }, { 3617, 10, -4 }, { 15214, 10, -4 } }, z { { 11, 10, -3 }, { 178, 10, -4 }, { -62, 10, -4 }, { 141, 10, -4 }, { -81, 10, -4 }, { -286, 10, -4 }, { -328, 10, -4 }, { -58, 10, -4 }, { 141, 10, -4 }, { 313, 10, -4 }, { 139, 10, -4 }, { 182, 10, -4 }, { -55, 10, -4 }, { -331, 10, -4 }, { -8641, 10, -4 }, { 8858, 10, -4 }, { -942, 10, -3 }, { 8399, 10, -4 }, { -9466, 10, -4 }, { 8159, 10, -4 }, { -9047, 10, -4 }, { 8656, 10, -4 }, { -8652, 10, -4 }, { 9055, 10, -4 }, { -8204, 10, -4 }, { 109, 10, -4 }, { 9518, 10, -4 }, { 8957, 10, -4 }, { -8749, 10, -4 }, { 9157, 10, -4 }, { -8579, 10, -4 }, { -9425, 10, -4 }, { -316, 10, -4 }, { 8547, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00007A3800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 143752, 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 { 20297, 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 { "11315181 36 18131636708018106217", "12091667 2 18410575094366031667", "13533116 47 17775004545008211190", "1420 363 17458347437621923843", "14251764 18 18201721747645898377", "14251764 46 17095241423451641769", "17834076 25 18410573989456967937", "18006028 8 17632857529753117201", "20281389 69 18408039606665730169", "20621476 8 17967812713584123309", "20645477 70 18339080390115637910", "22224240 67 15285357344750891657", "23035841 295 17749106695144901179", "23402539 116 17775279478575156733", "23521765 1 18341895198962045669", "33684 2 18410573985151451146", "42788 4 18410573985156738885", "4463277 17 18409448089566274405", "8209 1 18412545418454036972" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26464, 10, -2 }, { 2218, 10, -2 }, { 9, 10, -1 }, { 59, 10, -2 }, { 854, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { -93, 10, -2 }, { -8, 10, -2 }, { -7, 10, -1 }, { 0, 10, 0 }, { 6, 10, -2 }, { -1, 10, -2 }, { -4, 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 { 482792, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1689, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 139, 45, 96, 82, 124, 129, 147, 127, 197, 131, 62, 182, 134, 130, 191, 101, 63, 99, 64, 20, 202, 13, 161, 176, 153, 146, 214, 159, 12, 23, 72, 195, 92, 65, 107, 120, 10, 43, 128, 55, 154, 109, 185, 184, 19, 212, 168, 164, 123, 170, 77, 179, 33, 54, 71, 206, 149, 145, 143, 166, 66, 40, 27, 135, 87, 144, 115, 133, 61, 58, 203, 95, 126, 158, 167, 196, 117, 152, 11, 116, 180, 178, 105, 192, 15, 79, 102, 91, 151, 68, 140, 177, 114, 172, 3, 53, 122, 148, 60, 89, 48, 183, 119, 78, 103, 188, 93, 75, 189, 104, 31, 174, 41, 44, 28, 49, 175, 29, 160, 30, 4, 199, 142, 190, 76, 181, 52, 84, 42, 155, 85, 194, 69, 26, 187, 201, 50, 106, 157, 132, 6, 211, 186, 88, 205, 86, 137, 171, 209, 17, 156, 81, 90, 112, 173, 1, 121, 141, 118, 74, 94, 136, 193, 100, 25, 35, 73, 204, 198, 9, 110, 24, 138, 14, 16, 2, 57, 80, 18, 113, 32, 36, 22, 165, 67, 208, 38, 163, 150, 21, 213, 8, 56, 70, 59, 37, 108, 39, 83, 200, 210, 47, 169, 162, 51, 46, 7, 111, 98, 125, 34, 207, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.56", "11 0.28", "12 0.28", "13 0.66", "14 0.06", "2 -0.56", "3 -0.43", "4 -0.57", "6 0.28", "8 0.28", "9 0.28" } }, { 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 { 1, 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 { "4", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 4 acceptor" } } }, count { heavy-atom 14, 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 1 } } }