PC-Compounds ::= { { id { id cid 21667440 }, 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 }, element { cl, cl, p, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 5, 6, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 10, 16, 4, 5, 6, 7, 8, 12, 13, 9, 19, 20, 10, 11, 14, 15, 21, 17, 22, 23, 18, 24, 25, 16, 26, 16, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -8851, 10, -4 }, { -57143, 10, -4 }, { 22199, 10, -4 }, { 6265, 10, -4 }, { 24332, 10, -4 }, { 2897, 10, -3 }, { 27316, 10, -4 }, { -2626, 10, -4 }, { -16155, 10, -4 }, { -19784, 10, -4 }, { -25204, 10, -4 }, { 37545, 10, -4 }, { 25036, 10, -4 }, { -32461, 10, -4 }, { -3788, 10, -3 }, { -41509, 10, -4 }, { 37059, 10, -4 }, { 3289, 10, -3 }, { 1244, 10, -4 }, { -3196, 10, -4 }, { -22513, 10, -4 }, { 42129, 10, -4 }, { 43457, 10, -4 }, { 14324, 10, -4 }, { 26951, 10, -4 }, { -35307, 10, -4 }, { -44824, 10, -4 }, { 47113, 10, -4 }, { 32329, 10, -4 }, { 31046, 10, -4 }, { 30072, 10, -4 }, { 43641, 10, -4 }, { 31135, 10, -4 } }, y { { -20626, 10, -4 }, { 3125, 10, -4 }, { 3929, 10, -4 }, { 6508, 10, -4 }, { -10048, 10, -4 }, { 15088, 10, -4 }, { 3969, 10, -4 }, { -2569, 10, -4 }, { -1377, 10, -4 }, { -9169, 10, -4 }, { 7801, 10, -4 }, { -14872, 10, -4 }, { 16125, 10, -4 }, { -7785, 10, -4 }, { 9187, 10, -4 }, { 1395, 10, -4 }, { -27954, 10, -4 }, { 27273, 10, -4 }, { -12801, 10, -4 }, { 35, 10, -4 }, { 13961, 10, -4 }, { -16391, 10, -4 }, { -7512, 10, -4 }, { 18298, 10, -4 }, { 6663, 10, -4 }, { -13852, 10, -4 }, { 16386, 10, -4 }, { -31989, 10, -4 }, { -26549, 10, -4 }, { -35335, 10, -4 }, { 28371, 10, -4 }, { 25274, 10, -4 }, { 36779, 10, -4 } }, z { { -1037, 10, -3 }, { -10794, 10, -4 }, { 8994, 10, -4 }, { 758, 10, -3 }, { 1082, 10, -4 }, { -612, 10, -4 }, { 23121, 10, -4 }, { 13861, 10, -4 }, { 7484, 10, -4 }, { -3501, 10, -4 }, { 12819, 10, -4 }, { -655, 10, -4 }, { -1419, 10, -3 }, { -9152, 10, -4 }, { 7168, 10, -4 }, { -3817, 10, -4 }, { -8258, 10, -4 }, { -20761, 10, -4 }, { 13502, 10, -4 }, { 24498, 10, -4 }, { 2136, 10, -3 }, { 9167, 10, -4 }, { -6185, 10, -4 }, { -14708, 10, -4 }, { -19333, 10, -4 }, { -17723, 10, -4 }, { 11423, 10, -4 }, { -9744, 10, -4 }, { -18035, 10, -4 }, { -285, 10, -3 }, { -3127, 10, -3 }, { -20175, 10, -4 }, { -15619, 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 "014A9E7000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 249509, 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 { 10148, 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 { "10062212 137 17417522511186049791", "12616999 72 18338518667630897382", "12617007 42 18261112924861282350", "12670545 2 17060334128224548351", "13533116 47 17703498931096994235", "14115302 16 18202002127158171466", "15342168 16 16951128516119763893", "15342816 4 17131826603535283905", "17980427 23 17901918032565367272", "1813 80 18189896418769833386", "18186145 218 17676207970110789369", "20369508 70 17275094029412180970", "20645476 183 18270124654900449255", "21486144 27 17095806615219755705", "21503847 285 17894349955985607477", "2255824 54 18334297552661945482", "23503958 25 16081093675233153229", "23559900 14 17488726982610200786", "23598291 2 18340781333696153736", "3060560 45 17967811622441416986", "3286 77 17703782579231912441", "474 4 17967812798850791224", "633830 44 18040432183744010187", "9971528 1 18410570644310414834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35454, 10, -2 }, { 976, 10, -2 }, { 239, 10, -2 }, { 179, 10, -2 }, { 64, 10, -1 }, { 19, 10, -2 }, { 18, 10, -2 }, { -65, 10, -2 }, { -32, 10, -1 }, { -39, 10, -1 }, { -164, 10, -2 }, { -92, 10, -2 }, { -76, 10, -2 }, { -115, 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 { 676996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2204, 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 { 1, 229, 175, 163, 73, 97, 233, 143, 60, 188, 17, 110, 13, 242, 42, 181, 165, 111, 25, 131, 162, 70, 232, 123, 53, 205, 94, 199, 215, 88, 80, 217, 19, 237, 166, 21, 140, 133, 101, 198, 226, 113, 190, 95, 180, 67, 206, 238, 109, 69, 187, 128, 183, 76, 83, 34, 201, 84, 47, 200, 218, 182, 179, 9, 136, 239, 10, 35, 55, 68, 174, 154, 92, 124, 176, 20, 245, 33, 211, 112, 196, 149, 100, 27, 49, 29, 235, 212, 86, 122, 23, 8, 61, 72, 36, 28, 82, 99, 107, 81, 102, 158, 38, 220, 209, 224, 31, 202, 241, 146, 139, 221, 197, 78, 157, 77, 5, 148, 7, 115, 172, 103, 164, 234, 41, 147, 161, 129, 16, 116, 126, 98, 207, 85, 159, 134, 151, 11, 231, 240, 6, 155, 194, 214, 121, 195, 26, 93, 228, 48, 117, 32, 216, 203, 171, 246, 51, 18, 30, 191, 106, 170, 46, 153, 152, 135, 59, 193, 119, 145, 208, 185, 89, 3, 22, 114, 225, 14, 210, 184, 4, 64, 167, 168, 105, 15, 204, 141, 79, 96, 91, 144, 189, 45, 43, 2, 75, 173, 142, 227, 132, 63, 12, 54, 44, 150, 169, 127, 130, 137, 108, 58, 125, 71, 66, 192, 177, 52, 156, 186, 90, 223, 57, 219, 56, 178, 222, 62, 40, 118, 37, 247, 236, 104, 87, 213, 24, 120, 230, 39, 65, 138, 244, 160, 50, 243, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 0.18", "11 -0.15", "12 0.28", "13 0.28", "14 -0.15", "15 -0.15", "16 0.18", "2 -0.18", "21 0.15", "26 0.15", "27 0.15", "3 1.51", "4 -0.55", "5 -0.55", "6 -0.55", "7 -0.7", "8 0.42", "9 -0.14" } }, { 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 { 7, 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 { "2", "1 7 acceptor", "6 9 10 11 14 15 16 rings" } } }, count { heavy-atom 18, 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 } } }