PC-Compound ::= { id { id cid 52693681 }, 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 }, element { s, o, o, o, n, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 14, 17, 6, 9, 8, 10, 21, 23, 15, 17, 7, 8, 11, 13, 12, 10, 24, 25, 26, 27, 16, 28, 16, 29, 18, 30, 15, 19, 20, 31, 18, 32, 21, 33, 22, 34, 22, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 30, right 18, rtop 32, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { -22085, 10, -4 }, { 32977, 10, -4 }, { 60559, 10, -4 }, { -70584, 10, -4 }, { -15792, 10, -4 }, { 3724, 10, -3 }, { 2754, 10, -3 }, { 50623, 10, -4 }, { 43842, 10, -4 }, { 55296, 10, -4 }, { 31283, 10, -4 }, { 54377, 10, -4 }, { 13454, 10, -4 }, { -34903, 10, -4 }, { -29574, 10, -4 }, { 44687, 10, -4 }, { -10862, 10, -4 }, { 3398, 10, -4 }, { -48681, 10, -4 }, { -3837, 10, -3 }, { -57165, 10, -4 }, { -52099, 10, -4 }, { -75161, 10, -4 }, { 40143, 10, -4 }, { 46926, 10, -4 }, { 63408, 10, -4 }, { 52104, 10, -4 }, { 23929, 10, -4 }, { 6478, 10, -3 }, { 11265, 10, -4 }, { 47581, 10, -4 }, { 5868, 10, -4 }, { -52077, 10, -4 }, { -34517, 10, -4 }, { -588, 10, -2 }, { -71195, 10, -4 }, { -73119, 10, -4 }, { -86045, 10, -4 } }, y { { -1363, 10, -3 }, { 15684, 10, -4 }, { 7714, 10, -4 }, { 3118, 10, -4 }, { 3894, 10, -4 }, { 2845, 10, -4 }, { -6577, 10, -4 }, { -993, 10, -4 }, { 24986, 10, -4 }, { 19689, 10, -4 }, { -19771, 10, -4 }, { -14157, 10, -4 }, { -2998, 10, -4 }, { -4445, 10, -4 }, { 4451, 10, -4 }, { -23542, 10, -4 }, { -5215, 10, -4 }, { -8713, 10, -4 }, { -5067, 10, -4 }, { 13013, 10, -4 }, { 3517, 10, -4 }, { 12446, 10, -4 }, { -6249, 10, -4 }, { 34423, 10, -4 }, { 26762, 10, -4 }, { 27023, 10, -4 }, { 1751, 10, -3 }, { -27278, 10, -4 }, { -172, 10, -2 }, { 5037, 10, -4 }, { -33808, 10, -4 }, { -16605, 10, -4 }, { -1221, 10, -3 }, { 20027, 10, -4 }, { 19074, 10, -4 }, { -399, 10, -3 }, { -16567, 10, -4 }, { -5211, 10, -4 } }, z { { -10778, 10, -4 }, { -2005, 10, -4 }, { -4619, 10, -4 }, { -1767, 10, -4 }, { 7067, 10, -4 }, { 19, 10, -3 }, { 3621, 10, -4 }, { -969, 10, -4 }, { -1999, 10, -4 }, { -10405, 10, -4 }, { 6183, 10, -4 }, { 1726, 10, -4 }, { 4746, 10, -4 }, { -3803, 10, -4 }, { 5576, 10, -4 }, { 529, 10, -3 }, { -993, 10, -4 }, { -2258, 10, -4 }, { -644, 10, -3 }, { 12554, 10, -4 }, { 601, 10, -4 }, { 998, 10, -3 }, { -11496, 10, -4 }, { -6128, 10, -4 }, { 8378, 10, -4 }, { -10831, 10, -4 }, { -20672, 10, -4 }, { 8985, 10, -4 }, { 971, 10, -4 }, { 11744, 10, -4 }, { 734, 10, -3 }, { -9344, 10, -4 }, { -13843, 10, -4 }, { 199, 10, -2 }, { 15395, 10, -4 }, { -21453, 10, -4 }, { -8438, 10, -4 }, { -12102, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03240AB100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768761, 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 { 40712, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10 15 15985102977528988460", "10299344 5 18260266356953511363", "10411042 1 17982456199044845930", "10554248 39 18043256932100076021", "10591671 39 17530962467371085543", "10595046 47 18408040714909223809", "10638233 991 18408322176975106905", "10670039 82 17168411753337942568", "10912923 1 18333730247395090051", "11101153 10 18412543215511127149", "12107183 9 17688306111241532098", "12166972 35 18334859415893851305", "12236239 1 18407760356782375931", "12516196 113 16200146604155896559", "12596602 18 18343863308229158571", "12616971 3 18410301319532869206", "12730499 353 17846493743000126042", "12788726 201 17676197013480516617", "13167372 99 18337388352355633152", "13533116 47 18341052998972984650", "13785724 45 17687742057899259710", "14251764 18 18333452053456875555", "14294032 229 16806986935944888665", "14429380 56 18272661121030829381", "14528608 73 18335419045604937244", "14933364 13 18272651255670142125", "15183329 4 18113330908008261573", "15250474 111 18261407627884532606", "1577012 14 18260261980054951793", "17844677 252 18201155571686767197", "18335252 98 18272364223317506803", "19427546 62 18201154352712919394", "20157964 124 18343019995363064594", "20281389 69 18409732876263463705", "20554085 129 15267072436807088769", "20612939 158 18413668020036914946", "21033648 144 18271533004910292942", "21033648 29 16988572307082949421", "21150785 3 18335141969117732655", "21267235 1 17604153632781743175", "21315759 40 17749390403125141763", "21344244 78 18267323091489862154", "21781051 124 16877939391525863239", "221357 26 18271807956132510396", "2297311 6 16225763017691439889", "23081809 10 18187082884277647907", "23522609 53 17968916661787334817", "23559900 14 18335991853120194089", "255183 451 18046058535458638350", "29717793 49 18040430014928139134", "3004659 81 18186800318448166354", "335352 9 18413383247200898678", "34797466 226 15647057027825462560", "3633792 109 18272660082244660463", "397830 11 17202466828627821889", "4073 2 17917142806360113154", "4325135 7 18113337518590379101", "44555599 121 18337102492829678489", "474 4 18201153244489699728", "504579 68 18407759222536490167", "5104073 3 18202003179820798786", "542803 24 18334857229317173282", "54446538 1 18408886260731088857", "6025842 7 18412825802905225990", "8272917 22 18410570713220347734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45459, 10, -2 }, { 1927, 10, -2 }, { 206, 10, -2 }, { 101, 10, -2 }, { 1368, 10, -2 }, { 32, 10, -2 }, { 3, 10, -2 }, { 289, 10, -2 }, { 305, 10, -2 }, { -36, 10, -1 }, { 0, 10, 0 }, { 7, 10, -1 }, { 8, 10, -2 }, { -247, 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 { 992197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2494, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 16, 15, 11, 7, 22, 14, 21, 13, 19, 17, 18, 5, 3, 20, 9, 4, 10, 6, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.08", "10 0.28", "11 -0.15", "12 -0.15", "13 -0.18", "14 0.04", "15 0.23", "16 -0.15", "17 0.33", "18 -0.11", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.36", "5 -0.57", "6 0.08", "7 0.03", "8 0.08", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 38, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 14 15 17 rings", "6 14 15 19 20 21 22 rings", "6 2 3 6 8 9 10 rings", "6 6 7 8 11 12 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }