PC-Compounds ::= { { id { id cid 65394 }, 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 }, element { cl, cl, o, o, o, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 17, 17, 18, 18 }, aid2 { 14, 19, 7, 11, 16, 29, 16, 7, 8, 9, 10, 16, 20, 21, 12, 22, 13, 23, 14, 15, 13, 24, 25, 17, 18, 26, 19, 27, 19, 28 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 1964, 10, -3 }, { 55361, 10, -4 }, { -508, 10, -4 }, { -3557, 10, -3 }, { -36254, 10, -4 }, { -19985, 10, -4 }, { -8697, 10, -4 }, { -23363, 10, -4 }, { -2826, 10, -3 }, { -5686, 10, -4 }, { 12727, 10, -4 }, { -25247, 10, -4 }, { -13962, 10, -4 }, { 22907, 10, -4 }, { 15395, 10, -4 }, { -32314, 10, -4 }, { 36155, 10, -4 }, { 2864, 10, -3 }, { 39021, 10, -4 }, { -14283, 10, -4 }, { -28515, 10, -4 }, { -37099, 10, -4 }, { 2998, 10, -4 }, { -31696, 10, -4 }, { -11633, 10, -4 }, { 7449, 10, -4 }, { 44262, 10, -4 }, { 30727, 10, -4 }, { -41359, 10, -4 } }, y { { -458, 10, -3 }, { -1501, 10, -4 }, { -4365, 10, -4 }, { -29915, 10, -4 }, { -13584, 10, -4 }, { 3742, 10, -4 }, { 595, 10, -3 }, { -9981, 10, -4 }, { 14419, 10, -4 }, { 18835, 10, -4 }, { -3695, 10, -4 }, { 27304, 10, -4 }, { 29512, 10, -4 }, { -3721, 10, -4 }, { -3015, 10, -4 }, { -17671, 10, -4 }, { -3044, 10, -4 }, { -2337, 10, -4 }, { -2352, 10, -4 }, { -15875, 10, -4 }, { -9307, 10, -4 }, { 12844, 10, -4 }, { 20749, 10, -4 }, { 35616, 10, -4 }, { 39541, 10, -4 }, { -3098, 10, -4 }, { -3053, 10, -4 }, { -1823, 10, -4 }, { -34901, 10, -4 } }, z { { 28475, 10, -4 }, { -11728, 10, -4 }, { 6177, 10, -4 }, { -5436, 10, -4 }, { 1032, 10, -3 }, { -5209, 10, -4 }, { 2684, 10, -4 }, { -10025, 10, -4 }, { -8687, 10, -4 }, { 7099, 10, -4 }, { 218, 10, -3 }, { -4271, 10, -4 }, { 3622, 10, -4 }, { 11559, 10, -4 }, { -11393, 10, -4 }, { -516, 10, -4 }, { 7244, 10, -4 }, { -15707, 10, -4 }, { -639, 10, -3 }, { -11714, 10, -4 }, { -19689, 10, -4 }, { -1481, 10, -3 }, { 13341, 10, -4 }, { -6968, 10, -4 }, { 708, 10, -3 }, { -18792, 10, -4 }, { 14501, 10, -4 }, { -26363, 10, -4 }, { 717, 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 "0000FF7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 529875, 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 { 30505, 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 { "10366900 7 17703498892283825420", "10764073 3 11436111524471191075", "11543360 7 18411427206981649188", "11640471 11 17750520563781953836", "12173636 292 18051124788127179581", "12236239 1 17749108855117721084", "12363563 72 18267286815742801303", "12553582 1 18336539542812712987", "12714826 92 17988646276601931746", "12788726 201 18260545607026172433", "13009979 54 17823960257026347930", "13538477 17 18188762838696444600", "13583140 156 17844786141476197434", "14787075 74 17827352490858286312", "15669948 3 18262228924557245089", "15842332 3 17750219323354788706", "16752209 62 18335124393864020675", "16945 1 18339633426598633785", "17357779 13 17987777718672485853", "1813 80 18198348540471822079", "18222031 100 18128809936258360079", "200 152 17385726927895568707", "20645476 183 18117555129003986293", "20871999 31 18342449297505237893", "21061003 4 16487255473767148464", "21452121 199 18120361314537589813", "23402539 116 18408326596722983366", "23493267 7 18269552749792262448", "23557571 272 18273500048202485460", "23559900 14 18200307694436398398", "23598288 3 18114738231826811827", "23598291 2 17459739333364494098", "23598294 1 18408880711659515011", "238078 22 18042412489853288003", "2748010 2 18127947875976089689", "474 4 17023198093480470380", "4921388 177 18271816657229752564", "603831 33 17894625976311686626", "6049 1 17775276171149691016", "621550 5 17703518791035918184", "633830 44 14332555825955077552", "7615 1 17604693483367058920", "77492 1 17749381517006156792", "81228 2 18271797983197414969", "88987 49 18266442227192228200" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37714, 10, -2 }, { 819, 10, -2 }, { 25, 10, -1 }, { 173, 10, -2 }, { 681, 10, -2 }, { 56, 10, -2 }, { 105, 10, -2 }, { -222, 10, -2 }, { -26, 10, -1 }, { -471, 10, -2 }, { -7, 10, -2 }, { 166, 10, -2 }, { -3, 10, -1 }, { -14, 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 { 793279, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2139, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 57, 12, 59, 55, 46, 69, 18, 52, 64, 65, 56, 54, 8, 50, 70, 71, 53, 61, 47, 39, 25, 62, 51, 38, 44, 22, 36, 19, 5, 3, 48, 72, 33, 26, 40, 49, 35, 11, 4, 41, 29, 7, 34, 6, 66, 24, 60, 31, 30, 10, 68, 14, 45, 63, 37, 23, 21, 9, 43, 32, 16, 13, 27, 28, 20, 2, 58, 67, 17, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "16 0.66", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.17", "4 -0.65", "5 -0.57", "6 -0.14", "7 0.08", "8 0.2", "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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 16 anion", "6 11 14 15 17 18 19 rings", "6 6 7 9 10 12 13 rings" } } }, count { heavy-atom 19, 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 } } }