PC-Compounds ::= { { id { id cid 54713982 }, 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 }, element { o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 15, 15, 16, 17, 17, 17, 18 }, aid2 { 12, 31, 14, 34, 11, 6, 8, 11, 16, 32, 33, 7, 19, 20, 10, 21, 22, 9, 13, 12, 15, 17, 23, 24, 14, 14, 16, 25, 18, 26, 18, 27, 28, 29, 30 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 31, 32, 33, 34 }, conformers { { x { { -36024, 10, -4 }, { -23067, 10, -4 }, { 3252, 10, -4 }, { 4536, 10, -4 }, { 4805, 10, -4 }, { 18642, 10, -4 }, { 27863, 10, -4 }, { -2124, 10, -4 }, { -15703, 10, -4 }, { 42662, 10, -4 }, { -2021, 10, -4 }, { -22718, 10, -4 }, { 4556, 10, -4 }, { -16409, 10, -4 }, { -22274, 10, -4 }, { -2095, 10, -4 }, { 5162, 10, -3 }, { -155, 10, -2 }, { 20305, 10, -4 }, { 21186, 10, -4 }, { 26032, 10, -4 }, { 25601, 10, -4 }, { 45108, 10, -4 }, { 44689, 10, -4 }, { 15, 10, -1 }, { -32767, 10, -4 }, { 49635, 10, -4 }, { 62146, 10, -4 }, { 50041, 10, -4 }, { -20813, 10, -4 }, { -39389, 10, -4 }, { -1, 10, -3 }, { 1457, 10, -3 }, { -16704, 10, -4 } }, y { { 7142, 10, -4 }, { 31413, 10, -4 }, { 30771, 10, -4 }, { 7514, 10, -4 }, { -41575, 10, -4 }, { 7467, 10, -4 }, { 4993, 10, -4 }, { -4985, 10, -4 }, { -5004, 10, -4 }, { 521, 10, -3 }, { 19777, 10, -4 }, { 7781, 10, -4 }, { -17284, 10, -4 }, { 1939, 10, -3 }, { -17238, 10, -4 }, { -29354, 10, -4 }, { 3317, 10, -4 }, { -29335, 10, -4 }, { 261, 10, -4 }, { 17209, 10, -4 }, { 12755, 10, -4 }, { -4523, 10, -4 }, { 14749, 10, -4 }, { -273, 10, -3 }, { -17843, 10, -4 }, { -17558, 10, -4 }, { -6278, 10, -4 }, { 349, 10, -3 }, { 11296, 10, -4 }, { -38652, 10, -4 }, { 16254, 10, -4 }, { -50323, 10, -4 }, { -41602, 10, -4 }, { 38507, 10, -4 } }, z { { 6254, 10, -4 }, { 193, 10, -3 }, { -5106, 10, -4 }, { -4681, 10, -4 }, { -3074, 10, -4 }, { -8478, 10, -4 }, { 3415, 10, -4 }, { -246, 10, -3 }, { 1204, 10, -4 }, { -473, 10, -4 }, { -3324, 10, -4 }, { 2653, 10, -4 }, { -3841, 10, -4 }, { 554, 10, -4 }, { 3399, 10, -4 }, { -1631, 10, -4 }, { 1167, 10, -3 }, { 1988, 10, -4 }, { -16568, 10, -4 }, { -12835, 10, -4 }, { 10964, 10, -4 }, { 8337, 10, -4 }, { -5287, 10, -4 }, { -7752, 10, -4 }, { -6756, 10, -4 }, { 6241, 10, -4 }, { 16551, 10, -4 }, { 8675, 10, -4 }, { 18996, 10, -4 }, { 3742, 10, -4 }, { 6846, 10, -4 }, { -1471, 10, -4 }, { -5701, 10, -4 }, { -24, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342DE7E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 510065, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40622, 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 { "10319926 262 18198321001953845816", "10967382 1 18265906765235158023", "1100329 8 18049723220007690219", "11357001 24 18336825411187097874", "11680986 33 17831870040465594037", "12507560 14 17980484777967473455", "12553582 1 17906463473584754582", "13140716 1 18267315415945706961", "14420673 8 18193269686480303210", "14790565 3 18122098431320285341", "15006816 218 18123468272452236742", "15042514 8 18336832003751121506", "15230672 131 18120656835044483982", "16110190 28 17757525501746581082", "16945 1 18337971042395283285", "17804303 29 18341618178378260352", "193761 8 17905335030967114551", "19591789 44 18194694674048394710", "20028762 73 17985840448163232335", "20510252 161 18272092694899250784", "21650355 55 18267295624609591832", "22182313 1 17972611983002870493", "23184049 29 17906454685859666022", "2334 1 18193289489909203765", "23402539 116 18200023079432601151", "23557571 272 18128270076418263788", "23598294 1 18336260241067770626", "23728640 28 18410007775687500986", "257057 1 17619624022190743766", "2748010 2 18047770199714861261", "3071541 12 17691689982724562005", "352729 6 18337687402575538557", "43471831 8 18264773164309535258", "5706482 22 18411131420398577978", "58807428 26 18410863122471501386", "7364860 26 17691407412562761509", "81228 2 18268999858826510046" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34286, 10, -2 }, { 586, 10, -2 }, { 422, 10, -2 }, { 8, 10, -1 }, { 94, 10, -1 }, { 177, 10, -2 }, { -5, 10, -2 }, { -8, 10, -1 }, { -227, 10, -2 }, { -294, 10, -2 }, { 4, 10, -1 }, { 4, 10, -1 }, { -2, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 726445, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1918, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 8, 6, 3, 5, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.53", "11 0.62", "12 0.05", "13 -0.15", "14 0.09", "15 -0.15", "16 0.1", "18 -0.15", "2 -0.53", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.4", "33 0.4", "34 0.45", "4 -0.48", "5 -0.9", "6 0.3", "8 0.12", "9 0.03" } }, { 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 { 3, 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 donor", "1 17 hydrophobe", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 5 donor", "6 4 8 9 11 12 14 rings", "6 8 9 13 15 16 18 rings" } } }, count { heavy-atom 18, 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 30 } } }