PC-Compounds ::= { { id { id cid 68417546 }, 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 }, element { cl, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 16, 16, 18, 18, 18 }, aid2 { 17, 11, 15, 19, 30, 19, 8, 11, 12, 15, 18, 27, 9, 13, 10, 14, 11, 20, 21, 15, 22, 23, 16, 24, 17, 25, 17, 26, 19, 28, 29 }, order { single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 41136, 10, -4 }, { 1036, 10, -3 }, { -16693, 10, -4 }, { -2861, 10, -3 }, { -49199, 10, -4 }, { 6181, 10, -4 }, { -28575, 10, -4 }, { 13106, 10, -4 }, { 25212, 10, -4 }, { 26485, 10, -4 }, { 1345, 10, -3 }, { -6752, 10, -4 }, { 9396, 10, -4 }, { 3403, 10, -3 }, { -17578, 10, -4 }, { 1824, 10, -3 }, { 30457, 10, -4 }, { -40566, 10, -4 }, { -4008, 10, -3 }, { 34988, 10, -4 }, { 26955, 10, -4 }, { -7046, 10, -4 }, { -8417, 10, -4 }, { -2, 10, -4 }, { 43432, 10, -4 }, { 15524, 10, -4 }, { -28327, 10, -4 }, { -42004, 10, -4 }, { -48914, 10, -4 }, { -28533, 10, -4 } }, y { { -32744, 10, -4 }, { 35906, 10, -4 }, { 12401, 10, -4 }, { -19395, 10, -4 }, { -18931, 10, -4 }, { 13726, 10, -4 }, { 5808, 10, -4 }, { 1576, 10, -4 }, { 3667, 10, -4 }, { 18068, 10, -4 }, { 24125, 10, -4 }, { 15328, 10, -4 }, { -10925, 10, -4 }, { -6755, 10, -4 }, { 10992, 10, -4 }, { -21521, 10, -4 }, { -19456, 10, -4 }, { 135, 10, -3 }, { -1322, 10, -3 }, { 22785, 10, -4 }, { 19309, 10, -4 }, { 9667, 10, -4 }, { 25904, 10, -4 }, { -12635, 10, -4 }, { -5032, 10, -4 }, { -31438, 10, -4 }, { 5003, 10, -4 }, { 7283, 10, -4 }, { 2886, 10, -4 }, { -28854, 10, -4 } }, z { { -2958, 10, -4 }, { -2433, 10, -4 }, { -11068, 10, -4 }, { 907, 10, -4 }, { -8614, 10, -4 }, { 4551, 10, -4 }, { 7787, 10, -4 }, { 3706, 10, -4 }, { -2891, 10, -4 }, { -6695, 10, -4 }, { -1415, 10, -4 }, { 10756, 10, -4 }, { 8332, 10, -4 }, { -5071, 10, -4 }, { 1102, 10, -4 }, { 6172, 10, -4 }, { -472, 10, -4 }, { 1062, 10, -4 }, { -2757, 10, -4 }, { -1704, 10, -4 }, { -17544, 10, -4 }, { 2012, 10, -3 }, { 13076, 10, -4 }, { 13455, 10, -4 }, { -10212, 10, -4 }, { 9721, 10, -4 }, { 1791, 10, -3 }, { -8017, 10, -4 }, { 7955, 10, -4 }, { -169, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0413F80A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 408979, 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 { 40743, 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 { "11806522 49 18411419488667026752", "12107183 9 18126578821302344465", "12400797 292 18410015463319868307", "12553582 1 18191302672102504699", "12596599 1 17986972768338611771", "13533116 47 18269834376105879743", "14576447 43 18412548721310358958", "15352361 1 18340204094249752351", "18915474 69 18412265021271803807", "19141452 34 17910401580279199576", "19422 9 18272096010798534881", "20281475 54 18413952789248422897", "20291156 8 18340487759638288618", "20645477 70 18263354953729863871", "21452121 199 18335409133078868384", "21452121 99 16443921594618624338", "21634736 98 18412267276066252742", "221490 88 18335148621431607266", "2255824 54 18265617760980674636", "23379529 103 18056488253055408926", "23402539 116 18120374251216734842", "23559900 14 18340476829463563081", "23598291 2 18341060635582981969", "238 59 18189342444527583241", "2748010 2 18047502138321968496", "2871803 45 18262794189772352023", "46194498 28 17604147125141295493", "59682541 52 17982415426809036071", "7364860 26 18340204197476400760", "9709674 26 18335421313690768987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35944, 10, -2 }, { 796, 10, -2 }, { 363, 10, -2 }, { 9, 10, -1 }, { 632, 10, -2 }, { 6, 10, -1 }, { -3, 10, -2 }, { -749, 10, -2 }, { 172, 10, -2 }, { -207, 10, -2 }, { 42, 10, -2 }, { 16, 10, -2 }, { 4, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 755461, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2044, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 13, 24, 35, 11, 20, 36, 4, 23, 37, 25, 12, 30, 29, 33, 9, 5, 10, 19, 15, 7, 26, 32, 17, 28, 34, 21, 14, 27, 8, 18, 2, 3, 6, 16, 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 { "24", "1 -0.18", "10 0.2", "11 0.57", "12 0.36", "13 -0.15", "14 -0.15", "15 0.57", "16 -0.15", "17 0.18", "18 0.36", "19 0.66", "2 -0.57", "24 0.15", "25 0.15", "26 0.15", "27 0.37", "3 -0.57", "30 0.5", "4 -0.65", "5 -0.57", "6 -0.48", "7 -0.73", "8 0.12", "9 -0.14" } }, { 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 { 54, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 4 5 19 anion", "5 6 8 9 10 11 rings", "6 8 9 13 14 16 17 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 4 } } }