PC-Compounds ::= { { id { id cid 3241895 }, 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 { s, s, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 4, 5, 8, 11, 21, 24, 19, 14, 20, 20, 9, 12, 14, 12, 30, 31, 15, 16, 13, 14, 25, 17, 26, 18, 27, 19, 28, 19, 29, 21, 22, 23, 32, 24, 33, 34 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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 { { -27038, 10, -4 }, { 54391, 10, -4 }, { -39067, 10, -4 }, { -32446, 10, -4 }, { -29519, 10, -4 }, { 20118, 10, -4 }, { 29979, 10, -4 }, { -9966, 10, -4 }, { -2484, 10, -4 }, { -9984, 10, -4 }, { -30609, 10, -4 }, { -376, 10, -3 }, { 9445, 10, -4 }, { 9636, 10, -4 }, { -3031, 10, -3 }, { -33763, 10, -4 }, { -33164, 10, -4 }, { -36619, 10, -4 }, { -36319, 10, -4 }, { 30259, 10, -4 }, { 41515, 10, -4 }, { 426, 10, -2 }, { 54862, 10, -4 }, { 62241, 10, -4 }, { 1772, 10, -3 }, { -2781, 10, -3 }, { -33999, 10, -4 }, { -32918, 10, -4 }, { -39063, 10, -4 }, { -4862, 10, -4 }, { -19979, 10, -4 }, { 3534, 10, -3 }, { 58107, 10, -4 }, { 71868, 10, -4 } }, y { { -15079, 10, -4 }, { 5431, 10, -4 }, { 42426, 10, -4 }, { -2138, 10, -3 }, { -20232, 10, -4 }, { -2727, 10, -4 }, { -11376, 10, -4 }, { -16269, 10, -4 }, { -5493, 10, -4 }, { -4004, 10, -3 }, { 201, 10, -3 }, { -28128, 10, -4 }, { -24941, 10, -4 }, { -10872, 10, -4 }, { 9198, 10, -4 }, { 8474, 10, -4 }, { 22852, 10, -4 }, { 22128, 10, -4 }, { 29316, 10, -4 }, { -3802, 10, -4 }, { 5512, 10, -4 }, { 14113, 10, -4 }, { 21309, 10, -4 }, { 17571, 10, -4 }, { -31816, 10, -4 }, { 4389, 10, -4 }, { 3078, 10, -4 }, { 28456, 10, -4 }, { 27168, 10, -4 }, { -48795, 10, -4 }, { -40953, 10, -4 }, { 15526, 10, -4 }, { 28846, 10, -4 }, { 21389, 10, -4 } }, z { { -889, 10, -4 }, { -11476, 10, -4 }, { -887, 10, -4 }, { 11023, 10, -4 }, { -14224, 10, -4 }, { 6395, 10, -4 }, { -12867, 10, -4 }, { 154, 10, -3 }, { 2977, 10, -4 }, { 804, 10, -4 }, { -886, 10, -4 }, { 2076, 10, -4 }, { 4107, 10, -4 }, { 4581, 10, -4 }, { -12836, 10, -4 }, { 11064, 10, -4 }, { -12836, 10, -4 }, { 11064, 10, -4 }, { -886, 10, -4 }, { -3282, 10, -4 }, { -608, 10, -4 }, { 9634, 10, -4 }, { 8713, 10, -4 }, { -2302, 10, -4 }, { 5133, 10, -4 }, { -22251, 10, -4 }, { 20489, 10, -4 }, { -22134, 10, -4 }, { 20367, 10, -4 }, { 1277, 10, -4 }, { -69, 10, -3 }, { 17535, 10, -4 }, { 1577, 10, -3 }, { -5399, 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 "003177A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 481018, 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 { 40612, 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 { "10291535 26 18265329701945511586", "10411042 1 17617379927496517058", "10498660 4 18410288077789986333", "105312 117 18410858767791134508", "10615611 76 17313682532672119204", "10670039 82 18261962942023580140", "10871710 139 18411694401065506607", "10937287 8 18338231544872354351", "11135609 187 18263910069932781717", "11595378 159 17968083274764196048", "12107183 9 18189600663222056010", "12173636 292 18409449185062665975", "12390115 104 18411710875927213488", "12422481 6 17314220078125761564", "12596602 18 16661200507163249488", "12788726 201 18194102222065253043", "13140716 1 18190177884492237755", "13944108 23 17189259296770224472", "13965767 371 17823976732299238100", "14142880 1 18187641414715100415", "14251757 17 18202002166045051392", "14251764 38 18268429221367568756", "14251764 75 18054514608356491921", "14347329 18 18410292554000639840", "14508225 48 17621588836833299359", "14713325 29 18334584585041578803", "14739800 52 18194941132847584992", "14848178 5 9655286017373619288", "14848178 96 18340201874004725056", "15119646 57 17346325898929423073", "15463212 79 18335132107308877387", "15513586 35 17025174061551583844", "15961568 22 17474660028719482568", "16988056 13 16822759051655073285", "16994733 274 16662304254224918397", "19784866 34 18339360751714370785", "20645477 56 18341339988788014554", "20645477 70 16988019283759233486", "21033650 10 18116173210776393374", "21095088 737 18340472414258230029", "21279426 13 18271253733921529462", "21859007 373 18272923961046957696", "21864079 5 18337105662018773883", "22956985 138 16021994147883352963", "23559900 14 18130509618416664350", "283562 15 18336823191180122851", "312425 83 17703508775072145932", "469060 322 18042703839196754211", "497634 4 16629690698370711775", "508706 21 18269550701467733688", "5104073 3 18259983760816400394", "5252454 2 18340201882573560849", "5283173 99 18342459274967155368", "633830 44 18129382592251742677", "7064713 232 18260270737456566324", "7288768 16 17968383351365669457", "7808743 9 18409166619090259616", "9849439 229 18263638468547450105", "9862522 239 17894619340592236108", "9981440 41 18334571326577581163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45591, 10, -2 }, { 1237, 10, -2 }, { 429, 10, -2 }, { 12, 10, -1 }, { 1733, 10, -2 }, { 3, 10, -2 }, { 18, 10, -2 }, { -1144, 10, -2 }, { 65, 10, -2 }, { -511, 10, -2 }, { -22, 10, -2 }, { -23, 10, -2 }, { -26, 10, -2 }, { 66, 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 { 974507, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2554, 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, 120, 105, 103, 81, 167, 161, 110, 73, 111, 174, 14, 116, 156, 182, 3, 155, 51, 58, 153, 121, 142, 160, 154, 19, 173, 100, 185, 45, 85, 187, 178, 183, 29, 95, 148, 139, 98, 179, 152, 4, 23, 140, 109, 186, 129, 145, 157, 50, 91, 169, 32, 78, 21, 93, 181, 28, 60, 9, 184, 132, 75, 125, 37, 26, 11, 80, 127, 133, 115, 40, 79, 143, 137, 7, 149, 22, 106, 67, 113, 119, 10, 164, 5, 96, 136, 114, 144, 117, 56, 168, 17, 146, 61, 177, 128, 175, 36, 54, 76, 108, 166, 20, 24, 86, 102, 92, 15, 63, 170, 131, 94, 150, 35, 87, 124, 147, 135, 44, 57, 27, 112, 71, 8, 101, 162, 118, 134, 16, 2, 141, 88, 18, 49, 31, 68, 66, 122, 39, 38, 6, 59, 159, 46, 42, 77, 97, 30, 151, 13, 180, 83, 41, 72, 74, 107, 163, 25, 89, 165, 126, 33, 53, 123, 69, 172, 62, 43, 47, 158, 34, 55, 176, 90, 52, 138, 12, 99, 130, 82, 70, 84, 104, 65, 64, 171, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.29", "10 -0.88", "11 -0.01", "12 -0.07", "13 -0.15", "14 0.35", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.08", "20 0.81", "21 -0.05", "22 -0.15", "23 -0.15", "24 -0.11", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.4", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "4 -0.65", "5 -0.65", "6 -0.21", "7 -0.57", "8 0.58", "9 -0.71" } }, { 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 { 5, 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 { "8", "1 10 cation", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "5 2 21 22 23 24 rings", "5 8 9 12 13 14 rings", "6 11 15 16 17 18 19 rings" } } }, count { heavy-atom 24, 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 3 } } }