PC-Compounds ::= { { id { id cid 56592089 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { f, o, o, n, n, n, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 22, 20, 31, 21, 32, 5, 10, 13, 12, 14, 15, 25, 30, 33, 10, 11, 12, 15, 14, 17, 16, 19, 34, 35, 18, 36, 22, 23, 20, 37, 21, 38, 24, 25, 21, 26, 27, 39, 29, 40, 41, 28, 42, 28, 43, 33, 30, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, triple, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, single, single, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -982, 10, -4 }, { 44997, 10, -4 }, { 41191, 10, -4 }, { -22557, 10, -4 }, { -17155, 10, -4 }, { -4589, 10, -4 }, { -60264, 10, -4 }, { 37813, 10, -4 }, { -1648, 10, -4 }, { -13782, 10, -4 }, { 9503, 10, -4 }, { -4449, 10, -4 }, { -36526, 10, -4 }, { 7382, 10, -4 }, { -15305, 10, -4 }, { 4474, 10, -4 }, { 22134, 10, -4 }, { 18286, 10, -4 }, { -45817, 10, -4 }, { 32791, 10, -4 }, { 30864, 10, -4 }, { 5893, 10, -4 }, { 117, 10, -2 }, { -48579, 10, -4 }, { -51859, 10, -4 }, { 14538, 10, -4 }, { 20346, 10, -4 }, { 21764, 10, -4 }, { -57177, 10, -4 }, { -62709, 10, -4 }, { 46094, 10, -4 }, { 43007, 10, -4 }, { 3062, 10, -3 }, { -3857, 10, -3 }, { -38273, 10, -4 }, { -24605, 10, -4 }, { 23226, 10, -4 }, { 17038, 10, -4 }, { 10715, 10, -4 }, { -44144, 10, -4 }, { -50086, 10, -4 }, { 15537, 10, -4 }, { 25915, 10, -4 }, { -59482, 10, -4 }, { -69479, 10, -4 }, { 39801, 10, -4 }, { 44202, 10, -4 }, { 56467, 10, -4 }, { 51647, 10, -4 }, { 44958, 10, -4 }, { 342, 10, -2 } }, y { { 18559, 10, -4 }, { -12891, 10, -4 }, { -4038, 10, -3 }, { -2475, 10, -4 }, { 9741, 10, -4 }, { -34342, 10, -4 }, { -10438, 10, -4 }, { 59632, 10, -4 }, { -6714, 10, -4 }, { -12731, 10, -4 }, { -14962, 10, -4 }, { 7137, 10, -4 }, { -3642, 10, -4 }, { -28915, 10, -4 }, { -26467, 10, -4 }, { 1823, 10, -3 }, { -956, 10, -3 }, { -37123, 10, -4 }, { -1279, 10, -4 }, { -18093, 10, -4 }, { -31863, 10, -4 }, { 23602, 10, -4 }, { 23594, 10, -4 }, { 11598, 10, -4 }, { -11863, 10, -4 }, { 3434, 10, -3 }, { 3433, 10, -3 }, { 39703, 10, -4 }, { 13469, 10, -4 }, { 2224, 10, -4 }, { 133, 10, -3 }, { -44454, 10, -4 }, { 507, 10, -2 }, { 3644, 10, -4 }, { -13501, 10, -4 }, { -31486, 10, -4 }, { 1166, 10, -4 }, { -47939, 10, -4 }, { 19515, 10, -4 }, { 20252, 10, -4 }, { -22144, 10, -4 }, { 38414, 10, -4 }, { 38398, 10, -4 }, { 23414, 10, -4 }, { 3145, 10, -4 }, { 5704, 10, -4 }, { 575, 10, -3 }, { 3699, 10, -4 }, { -51141, 10, -4 }, { -35794, 10, -4 }, { -49874, 10, -4 } }, z { { -1831, 10, -3 }, { -5177, 10, -4 }, { -4179, 10, -4 }, { 11633, 10, -4 }, { 10256, 10, -4 }, { 7234, 10, -4 }, { -13606, 10, -4 }, { -3406, 10, -4 }, { 6432, 10, -4 }, { 9471, 10, -4 }, { 3672, 10, -4 }, { 7096, 10, -4 }, { 15125, 10, -4 }, { 4237, 10, -4 }, { 9884, 10, -4 }, { 4836, 10, -4 }, { 509, 10, -4 }, { 1537, 10, -4 }, { 3479, 10, -4 }, { -2128, 10, -4 }, { -1614, 10, -4 }, { -7957, 10, -4 }, { 15495, 10, -4 }, { -986, 10, -4 }, { -3113, 10, -4 }, { -10093, 10, -4 }, { 13359, 10, -4 }, { 564, 10, -4 }, { -11751, 10, -4 }, { -17663, 10, -4 }, { -5486, 10, -4 }, { -17724, 10, -4 }, { -1625, 10, -4 }, { 23075, 10, -4 }, { 19572, 10, -4 }, { 12187, 10, -4 }, { 209, 10, -4 }, { 1882, 10, -4 }, { 25527, 10, -4 }, { 3858, 10, -4 }, { -111, 10, -4 }, { -20124, 10, -4 }, { 21765, 10, -4 }, { -15395, 10, -4 }, { -26093, 10, -4 }, { -13314, 10, -4 }, { 4357, 10, -4 }, { -8076, 10, -4 }, { -18162, 10, -4 }, { -24129, 10, -4 }, { -21311, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F86D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1067186, 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 { 55954, 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 { "10305334 12 17389354302866069152", "10556698 54 17537964050227932261", "10675989 125 18410295847396861745", "10930396 42 18120058799059409706", "11331351 85 17557151605794237241", "11582403 64 16699473467017026233", "12422481 6 17972865132797241784", "12788726 201 17540814988909088235", "13140716 1 17979381933428940290", "13512321 179 12542066956312255471", "13540713 4 18114187497145684563", "13690498 29 17334801685530696694", "14068700 675 18058721382809067625", "14117953 113 18410572916818197436", "14347332 77 17763184635658537966", "14508225 48 18195531393690964570", "14955137 171 18050038539373530259", "15081414 286 18339657654292899050", "15082195 135 18339920519361140071", "15230672 131 17975982274596558852", "15439362 3 18409445929699157229", "16087824 20 17473831624381829337", "167882 2 18337953510053951057", "16988056 13 18263911173227530837", "20771845 165 18116430530272222597", "20775438 99 18124571306159509055", "22121540 332 17532345661045911893", "23559900 14 18409725154228432643", "23929065 36 17471833828548492394", "24771293 8 18272362041273102074", "24771750 20 18192443089109317780", "283562 15 17831305999611994746", "3380486 145 17905624202262073793", "4017518 198 18127406972754313500", "4353968 344 17764312743859254782", "44802255 64 17686910822591946580", "46194498 28 18335125515409368679", "5171179 24 18336817581615178853", "6004065 56 18411973667785916443", "6669772 16 18196374942547930221" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63521, 10, -2 }, { 1111, 10, -2 }, { 723, 10, -2 }, { 143, 10, -2 }, { 1697, 10, -2 }, { 543, 10, -2 }, { 22, 10, -2 }, { -218, 10, -2 }, { 59, 10, -1 }, { -1421, 10, -2 }, { 116, 10, -2 }, { 85, 10, -2 }, { 6, 10, -2 }, { 159, 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 { 1425634, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3383, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 15, 23, 30, 22, 19, 25, 28, 20, 27, 14, 16, 29, 6, 18, 17, 21, 26, 24, 8, 12, 13, 2, 10, 9, 4, 11, 7, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.19", "10 -0.15", "12 0.23", "13 0.4", "14 0.31", "15 0.16", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.36", "20 0.08", "21 0.08", "22 0.19", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 -0.15", "28 0.07", "29 -0.15", "3 -0.36", "30 0.16", "31 0.28", "32 0.28", "33 0.48", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.31", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.71", "6 -0.62", "7 -0.62", "8 -0.56" } }, { 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 { 5, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 4 5 9 10 12 rings", "6 11 14 17 18 20 21 rings", "6 16 22 23 26 27 28 rings", "6 6 9 10 11 14 15 rings", "6 7 19 24 25 29 30 rings" } } }, count { heavy-atom 33, 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 } } }