PC-Compounds ::= { { id { id cid 6680 }, 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, 37, 38, 39, 40 }, element { o, o, o, n, c, c, c, c, c, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 12, 37, 10, 11, 7, 17, 27, 6, 7, 10, 11, 12, 13, 9, 10, 15, 11, 16, 14, 14, 26, 28, 18, 29, 19, 30, 20, 21, 19, 31, 32, 23, 33, 24, 34, 23, 24, 25, 35, 36, 38, 39, 40 }, order { single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 37, 38, 39, 40 }, conformers { { x { { -19665, 10, -4 }, { -3648, 10, -4 }, { -38359, 10, -4 }, { 16673, 10, -4 }, { -6713, 10, -4 }, { -1581, 10, -3 }, { 6881, 10, -4 }, { -2569, 10, -3 }, { -34788, 10, -4 }, { -11321, 10, -4 }, { -30181, 10, -4 }, { -11313, 10, -4 }, { 11319, 10, -4 }, { 2242, 10, -4 }, { -30186, 10, -4 }, { -48383, 10, -4 }, { 30333, 10, -4 }, { -43741, 10, -4 }, { -5282, 10, -3 }, { 39059, 10, -4 }, { 35247, 10, -4 }, { 57482, 10, -4 }, { 52611, 10, -4 }, { 488, 10, -2 }, { 7197, 10, -3 }, { 21736, 10, -4 }, { 13278, 10, -4 }, { 5793, 10, -4 }, { -2333, 10, -3 }, { -55673, 10, -4 }, { -47222, 10, -4 }, { -63367, 10, -4 }, { 35393, 10, -4 }, { 28692, 10, -4 }, { 59279, 10, -4 }, { 52471, 10, -4 }, { -28814, 10, -4 }, { 73499, 10, -4 }, { 76291, 10, -4 }, { 77433, 10, -4 } }, y { { -37795, 10, -4 }, { 20087, 10, -4 }, { -20079, 10, -4 }, { 3889, 10, -4 }, { -339, 10, -3 }, { -13865, 10, -4 }, { -6171, 10, -4 }, { 13433, 10, -4 }, { 2958, 10, -4 }, { 10642, 10, -4 }, { -11074, 10, -4 }, { -2712, 10, -3 }, { -19395, 10, -4 }, { -29847, 10, -4 }, { 26688, 10, -4 }, { 5738, 10, -4 }, { 4495, 10, -4 }, { 29415, 10, -4 }, { 18963, 10, -4 }, { 12226, 10, -4 }, { -2634, 10, -4 }, { 5697, 10, -4 }, { 12827, 10, -4 }, { -2034, 10, -4 }, { 6347, 10, -4 }, { -21949, 10, -4 }, { 12111, 10, -4 }, { -40115, 10, -4 }, { 35032, 10, -4 }, { -222, 10, -3 }, { 39701, 10, -4 }, { 21114, 10, -4 }, { 1782, 10, -3 }, { -8534, 10, -4 }, { 1887, 10, -3 }, { -7601, 10, -4 }, { -34854, 10, -4 }, { 5222, 10, -4 }, { 15999, 10, -4 }, { -1606, 10, -4 } }, z { { -491, 10, -4 }, { 34, 10, -2 }, { -2682, 10, -4 }, { 5853, 10, -4 }, { 2305, 10, -4 }, { 716, 10, -4 }, { 4175, 10, -4 }, { 5, 10, -3 }, { -1536, 10, -4 }, { 2026, 10, -4 }, { -126, 10, -3 }, { 991, 10, -4 }, { 4445, 10, -4 }, { 2856, 10, -4 }, { -233, 10, -4 }, { -3405, 10, -4 }, { 2581, 10, -4 }, { -2098, 10, -4 }, { -3682, 10, -4 }, { 1028, 10, -3 }, { -8384, 10, -4 }, { -3919, 10, -4 }, { 7035, 10, -4 }, { -11628, 10, -4 }, { -7395, 10, -4 }, { 6186, 10, -4 }, { 10756, 10, -4 }, { 3151, 10, -4 }, { 973, 10, -4 }, { -4663, 10, -4 }, { -2318, 10, -4 }, { -5133, 10, -4 }, { 18851, 10, -4 }, { -14734, 10, -4 }, { 13129, 10, -4 }, { -2021, 10, -3 }, { -1716, 10, -4 }, { -18182, 10, -4 }, { -454, 10, -3 }, { -2227, 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 "00001A1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 963352, 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 { 45713, 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 { "10165383 225 18337674113767909149", "10319926 262 18269251604862401744", "10411042 1 17761212515694006291", "10498660 4 18411416180993887912", "105312 117 18335137574717368630", "10670039 82 18408036321046968756", "107951 10 18411983550563914519", "10835480 77 18201999967665633504", "11135609 187 18264194822117121661", "11578080 2 17170378625500752749", "12107183 9 18189886519081239202", "12236239 1 17603864529410189408", "12293681 160 18059855013366925513", "12390115 104 18342465807248545897", "12403259 415 18201437021479249712", "12422481 6 16951123941736812597", "12788726 201 17681570451665912170", "13140716 1 17903076977823984675", "13402501 40 18273215318073132784", "13540713 5 18192412114153974995", "138480 1 17402327075658950603", "14790565 3 18196374706551913521", "14840074 17 17313394426149878652", "15042514 8 18192717971538614899", "15183329 4 18339929221586854246", "15196674 1 18410290285387215867", "15575132 122 17894910676777662853", "15629462 23 16844183255261291608", "16087824 20 18411132555858144999", "17980427 23 17386017173522461629", "18608769 82 18338523040314124691", "200 152 16056609763654806746", "21033648 29 18342449370345673760", "21236236 1 18412544340422526915", "21267235 1 18338519763486036731", "21279426 13 18342182111974300734", "21796203 349 16970864406425972667", "22122407 14 15646770093776468935", "22182313 1 18267045919432642715", "23227448 37 18339641247407025964", "23366157 5 17826512154605528363", "23402539 116 18412259567042704604", "23557571 272 18271813466554237660", "23559900 14 18272369802527152464", "25147074 1 18189035556298603642", "283562 15 18411133675984850523", "293599 30 18410011013918547601", "3004659 81 18336550409644071398", "3103668 31 18192699267536647351", "3298306 158 18202566159839250622", "350125 39 18119243961573331642", "4073 2 18261958552983617842", "474 4 17749116555936086476", "5104073 3 18189337858241126449", "5283173 99 18341332279669669912", "5486654 2 18411416194184920173", "59755656 215 18341615876481388446", "59755656 520 18334571326635427590", "6327066 14 18261387789804690589", "7288768 16 17967534549790399467", "7808743 9 18408319999463357880", "9709674 26 18199747123499220136", "9981440 41 18261114058458803507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4919, 10, -1 }, { 1329, 10, -2 }, { 339, 10, -2 }, { 84, 10, -2 }, { 1626, 10, -2 }, { 21, 10, -1 }, { 3, 10, -2 }, { -886, 10, -2 }, { 309, 10, -2 }, { -424, 10, -2 }, { -17, 10, -2 }, { 82, 10, -2 }, { -1, 10, -1 }, { 41, 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 { 1110442, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2567, 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 "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.53", "10 0.4", "11 0.4", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.14", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 -0.6", "5 0.09", "6 0.09", "7 0.1", "8 0.09", "9 0.09" } }, { 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 { 2, 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 17 20 21 22 23 24 rings", "6 5 6 7 12 13 14 rings", "6 5 6 8 9 10 11 rings", "6 8 9 15 16 18 19 rings" } } }, count { heavy-atom 25, 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 12 } } }