PC-Compounds ::= { { id { id cid 70182802 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 10, 20, 11, 21, 7, 12, 12, 14, 25, 12, 13, 7, 8, 13, 9, 10, 22, 11, 23, 11, 24, 15, 16, 17, 26, 18, 27, 19, 28, 19, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, 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, 35, 36 }, conformers { { x { { -49529, 10, -4 }, { -34507, 10, -4 }, { 5724, 10, -4 }, { 25501, 10, -4 }, { 5072, 10, -4 }, { -15432, 10, -4 }, { -7713, 10, -4 }, { -29474, 10, -4 }, { -14431, 10, -4 }, { -35928, 10, -4 }, { -28393, 10, -4 }, { 11386, 10, -4 }, { -8366, 10, -4 }, { 35303, 10, -4 }, { 47594, 10, -4 }, { 32729, 10, -4 }, { 57312, 10, -4 }, { 42445, 10, -4 }, { 54738, 10, -4 }, { -56465, 10, -4 }, { -37566, 10, -4 }, { -34755, 10, -4 }, { -8692, 10, -4 }, { -13463, 10, -4 }, { 29108, 10, -4 }, { 49723, 10, -4 }, { 235, 10, -2 }, { 66884, 10, -4 }, { 40485, 10, -4 }, { 62312, 10, -4 }, { -54542, 10, -4 }, { -54335, 10, -4 }, { -67176, 10, -4 }, { -42459, 10, -4 }, { -44394, 10, -4 }, { -28407, 10, -4 } }, y { { -755, 10, -4 }, { -24115, 10, -4 }, { 1316, 10, -4 }, { 13917, 10, -4 }, { 25378, 10, -4 }, { 12604, 10, -4 }, { 88, 10, -3 }, { 12029, 10, -4 }, { -11301, 10, -4 }, { -28, 10, -3 }, { -11955, 10, -4 }, { 13538, 10, -4 }, { 2458, 10, -3 }, { 3829, 10, -4 }, { 5813, 10, -4 }, { -8156, 10, -4 }, { -4188, 10, -4 }, { -18158, 10, -4 }, { -16173, 10, -4 }, { 11704, 10, -4 }, { -30506, 10, -4 }, { 21505, 10, -4 }, { -20549, 10, -4 }, { 34163, 10, -4 }, { 23227, 10, -4 }, { 15104, 10, -4 }, { -9963, 10, -4 }, { -2642, 10, -4 }, { -27452, 10, -4 }, { -23951, 10, -4 }, { 17005, 10, -4 }, { 17876, 10, -4 }, { 9436, 10, -4 }, { -40038, 10, -4 }, { -24346, 10, -4 }, { -32488, 10, -4 } }, z { { -1219, 10, -4 }, { -2171, 10, -4 }, { -482, 10, -4 }, { 363, 10, -4 }, { 664, 10, -4 }, { -187, 10, -4 }, { -659, 10, -4 }, { -377, 10, -4 }, { -1319, 10, -4 }, { -1038, 10, -4 }, { -1511, 10, -4 }, { 17, 10, -3 }, { 469, 10, -4 }, { -3, 10, -4 }, { 6286, 10, -4 }, { -6658, 10, -4 }, { 5922, 10, -4 }, { -7023, 10, -4 }, { -733, 10, -4 }, { -701, 10, -4 }, { 10206, 10, -4 }, { 16, 10, -4 }, { -1706, 10, -4 }, { 869, 10, -4 }, { 2225, 10, -4 }, { 11511, 10, -4 }, { -12065, 10, -4 }, { 10815, 10, -4 }, { -1229, 10, -3 }, { -1038, 10, -4 }, { 8689, 10, -4 }, { -9495, 10, -4 }, { -932, 10, -4 }, { 8023, 10, -4 }, { 16144, 10, -4 }, { 15863, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042EE79200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 908973, 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 { 40632, 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 { "10 15 18129645471386365850", "10835480 77 18340195375698496804", "11405975 8 18340772632224313561", "11796584 16 18260824899727233282", "12236239 1 17676488328480476636", "12555020 224 18410002244212469119", "13140716 1 18340210807842604017", "13402501 40 18342457010976305382", "13862211 1 18412542107208286237", "13911852 28 17687471574192285435", "13911882 115 18060424591198825494", "14386348 63 18342738503285476158", "14790565 3 17619633480031087113", "14866123 147 17910964534538157241", "15042514 8 18336270119740399577", "15099037 51 18410009923429481709", "15196674 1 18410855503336343110", "15352361 1 18411699902591720798", "17492 89 18121500412852767019", "1813 80 17748828510071194956", "19141452 34 18272087205946695231", "200 152 17775279452330722509", "20374829 77 18408601461518106818", "20403669 9 18342460296815957150", "21267235 1 18410581664552989385", "21279426 13 18196370308505240285", "22122407 14 15913610596380648746", "221490 88 18264492964864213128", "2215653 11 18271802397896002013", "23402539 116 18201430368485321805", "23557571 272 18200879461662402772", "23559900 14 18340481253148301544", "26918003 58 18272367568542674336", "3004659 81 18260269633997604292", "335352 9 18410855452292874493", "3421961 26 18268992175256754720", "4073 2 18261677060336629154", "4214541 1 18340486669122900744", "4325135 7 18261114072155783004", "5104073 3 18341333400049492936", "559249 180 18189893123849214400", "59755656 215 18337108951900841574", "67856867 119 18189056550847826348", "9709674 26 18264210381939096346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 1281, 10, -2 }, { 273, 10, -2 }, { 74, 10, -2 }, { 655, 10, -2 }, { 8, 10, -1 }, { -4, 10, -2 }, { 477, 10, -2 }, { -76, 10, -2 }, { -199, 10, -2 }, { -33, 10, -2 }, { 19, 10, -2 }, { 22, 10, -2 }, { 93, 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 { 886187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2186, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 27, 16, 3, 10, 21, 7, 17, 4, 9, 24, 26, 19, 11, 2, 12, 25, 15, 23, 13, 8, 18, 20, 6, 5, 28, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.08", "11 0.08", "12 0.72", "13 0.16", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "4 -0.6", "5 -0.62", "7 0.31", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "4 3 4 5 12 cation", "6 14 15 16 17 18 19 rings", "6 3 5 6 7 12 13 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 4 } } }