PC-Compounds ::= { { id { id cid 40469524 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { p, f, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 6, 8, 9, 10, 14, 15, 54, 19, 56, 25, 30, 32, 61, 62, 12, 15, 17, 22, 13, 16, 33, 14, 21, 34, 19, 20, 18, 25, 18, 35, 36, 19, 37, 38, 26, 39, 40, 24, 27, 28, 23, 41, 42, 43, 44, 45, 24, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 55, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 21, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 16, bottom 26, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 17, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 14, top 24, bottom 27, below 28, parity clockwise, type tetrahedral } }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -62914, 10, -4 }, { 20087, 10, -4 }, { -21337, 10, -4 }, { 7813, 10, -4 }, { -38183, 10, -4 }, { -53388, 10, -4 }, { 69696, 10, -4 }, { -53253, 10, -4 }, { -64371, 10, -4 }, { -75891, 10, -4 }, { -8216, 10, -4 }, { 3263, 10, -4 }, { 17609, 10, -4 }, { 20041, 10, -4 }, { -20246, 10, -4 }, { -1374, 10, -4 }, { -5643, 10, -4 }, { -16764, 10, -4 }, { 8157, 10, -4 }, { 34483, 10, -4 }, { 23437, 10, -4 }, { -9808, 10, -4 }, { 38759, 10, -4 }, { 4351, 10, -3 }, { -33598, 10, -4 }, { -21214, 10, -4 }, { 35131, 10, -4 }, { 39919, 10, -4 }, { 54752, 10, -4 }, { -40978, 10, -4 }, { 51152, 10, -4 }, { 59366, 10, -4 }, { 3223, 10, -4 }, { 23569, 10, -4 }, { 802, 10, -4 }, { 3574, 10, -4 }, { -6167, 10, -4 }, { -13487, 10, -4 }, { -21322, 10, -4 }, { 9566, 10, -4 }, { 19402, 10, -4 }, { 21029, 10, -4 }, { -12742, 10, -4 }, { -691, 10, -4 }, { -17484, 10, -4 }, { 42289, 10, -4 }, { 43158, 10, -4 }, { -15899, 10, -4 }, { -1925, 10, -3 }, { -31958, 10, -4 }, { 30689, 10, -4 }, { 45531, 10, -4 }, { 30153, 10, -4 }, { -14544, 10, -4 }, { 34183, 10, -4 }, { 698, 10, -4 }, { 60861, 10, -4 }, { -34904, 10, -4 }, { -42967, 10, -4 }, { 54499, 10, -4 }, { -57044, 10, -4 }, { -70512, 10, -4 } }, y { { -16485, 10, -4 }, { -6827, 10, -4 }, { 7896, 10, -4 }, { -15619, 10, -4 }, { 16234, 10, -4 }, { -4234, 10, -4 }, { -5545, 10, -4 }, { -29419, 10, -4 }, { -14083, 10, -4 }, { -17613, 10, -4 }, { 5771, 10, -4 }, { 14036, 10, -4 }, { 1023, 10, -3 }, { -5168, 10, -4 }, { 12595, 10, -4 }, { 28516, 10, -4 }, { -8993, 10, -4 }, { 278, 10, -2 }, { -14072, 10, -4 }, { -9636, 10, -4 }, { 15539, 10, -4 }, { 7523, 10, -4 }, { 14003, 10, -4 }, { 2693, 10, -4 }, { 9454, 10, -4 }, { 35943, 10, -4 }, { -16155, 10, -4 }, { -20191, 10, -4 }, { 3984, 10, -4 }, { -2437, 10, -4 }, { -18981, 10, -4 }, { -6759, 10, -4 }, { 12105, 10, -4 }, { 15095, 10, -4 }, { 32543, 10, -4 }, { 34993, 10, -4 }, { -10355, 10, -4 }, { -15274, 10, -4 }, { 32493, 10, -4 }, { -24096, 10, -4 }, { 10167, 10, -4 }, { 26111, 10, -4 }, { 17673, 10, -4 }, { 5427, 10, -4 }, { 726, 10, -4 }, { 12396, 10, -4 }, { 23481, 10, -4 }, { 33065, 10, -4 }, { 46591, 10, -4 }, { 34761, 10, -4 }, { -9898, 10, -4 }, { -17992, 10, -4 }, { -25923, 10, -4 }, { 12055, 10, -4 }, { -29379, 10, -4 }, { -21889, 10, -4 }, { 12934, 10, -4 }, { -11413, 10, -4 }, { -653, 10, -4 }, { -26871, 10, -4 }, { -38307, 10, -4 }, { -19771, 10, -4 } }, z { { -1619, 10, -4 }, { -14079, 10, -4 }, { -17131, 10, -4 }, { 18616, 10, -4 }, { 11549, 10, -4 }, { 308, 10, -3 }, { -17372, 10, -4 }, { -677, 10, -4 }, { -17544, 10, -4 }, { 5834, 10, -4 }, { 3539, 10, -4 }, { -2533, 10, -4 }, { 1344, 10, -4 }, { -253, 10, -4 }, { -3732, 10, -4 }, { -1169, 10, -4 }, { -19, 10, -3 }, { -3175, 10, -4 }, { 4511, 10, -4 }, { 4801, 10, -4 }, { 14406, 10, -4 }, { 18854, 10, -4 }, { 14331, 10, -4 }, { 5398, 10, -4 }, { 2367, 10, -4 }, { -15286, 10, -4 }, { 188, 10, -2 }, { -4714, 10, -4 }, { -1819, 10, -4 }, { -3409, 10, -4 }, { -11858, 10, -4 }, { -1087, 10, -3 }, { -13387, 10, -4 }, { -6566, 10, -4 }, { 8778, 10, -4 }, { -8484, 10, -4 }, { -11058, 10, -4 }, { 4183, 10, -4 }, { 5635, 10, -4 }, { 285, 10, -4 }, { 23019, 10, -4 }, { 15908, 10, -4 }, { 21703, 10, -4 }, { 24401, 10, -4 }, { 22732, 10, -4 }, { 24587, 10, -4 }, { 10964, 10, -4 }, { -24409, 10, -4 }, { -13615, 10, -4 }, { -17015, 10, -4 }, { 26603, 10, -4 }, { 21835, 10, -4 }, { 19022, 10, -4 }, { -22663, 10, -4 }, { -576, 10, -3 }, { 20759, 10, -4 }, { -1303, 10, -4 }, { -2133, 10, -4 }, { -14005, 10, -4 }, { -1849, 10, -3 }, { -2365, 10, -4 }, { -22659, 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 "0269841400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 909271, 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 { 71197, 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 { "10076449 9 17988935466194364174", "10366900 7 18041000630912906936", "10498660 4 17897726466691609148", "11578080 2 13985520264429023055", "11961588 58 16950572107775697154", "11963148 33 18411412912704091870", "12166972 35 18059861683361601528", "12403259 415 18341326683322443744", "12422481 6 17561362902927543031", "12623949 98 17917721187956812990", "12788726 201 18186517683334316707", "13224815 77 18189332373336059376", "13533116 47 17845935242253021696", "13673619 4 18202566176385746425", "13690498 29 18411698751324253709", "13782708 43 18201718431456658486", "14251764 30 17847061077577001511", "14767858 380 17968104135288659070", "14787075 74 18186804673154419704", "14955137 171 17775004613310768393", "15183329 4 12829480438078450815", "15721738 202 17988927786049287707", "15788980 27 14261054438656078880", "16728433 281 16589964068850871735", "17349148 13 17313389976368327088", "17492 89 18192142699023418938", "18608769 82 18412261761802783978", "20028762 73 18131627911303553423", "20157964 124 12540689314700476243", "21033648 29 18335697179625164688", "21267235 1 18342463655422282055", "21403212 168 11815903323488283151", "21774942 28 13407059384653457286", "221357 26 18342457024172131624", "22393880 68 18191581952661955212", "23522609 53 18124629451310736832", "23559900 14 18342453720794025352", "2838139 119 10737276966311158955", "3633792 109 15357966825122686224", "46194498 28 18343585144925473204", "465052 167 17775570823513236310", "497634 4 18272376321691629649", "5104073 3 18131344168293109434", "57527295 17 18046924680043283770", "59755656 215 18334856125542752978", "6058803 2 17535180051993595272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60817, 10, -2 }, { 1513, 10, -2 }, { 303, 10, -2 }, { 158, 10, -2 }, { 1041, 10, -2 }, { 126, 10, -2 }, { -12, 10, -2 }, { -1149, 10, -2 }, { 422, 10, -2 }, { 291, 10, -2 }, { 52, 10, -2 }, { -9, 10, -1 }, { 0, 10, 0 }, { 84, 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 { 1296374, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3425, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 23, 25, 8, 24, 19, 6, 22, 5, 9, 11, 3, 20, 26, 18, 14, 16, 13, 10, 17, 21, 4, 15, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.7", "14 0.34", "15 0.34", "19 0.28", "2 -0.34", "20 0.28", "23 0.14", "24 -0.28", "25 0.45", "28 -0.29", "29 -0.14", "3 -0.68", "30 0.34", "31 -0.14", "32 0.54", "4 -0.68", "5 -0.57", "54 0.4", "55 0.15", "56 0.4", "57 0.15", "6 -0.55", "60 0.15", "61 0.5", "62 0.5", "7 -0.57", "8 -0.77", "9 -0.77" } }, { 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 { "14", "1 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "5 11 12 15 16 18 rings", "6 11 12 13 14 17 19 rings", "6 13 14 20 21 23 24 rings", "6 20 24 28 29 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }