PC-Compounds ::= { { id { id cid 2474 }, 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 }, element { o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21 }, aid2 { 10, 4, 6, 9, 10, 13, 37, 5, 10, 22, 7, 23, 24, 8, 25, 26, 8, 27, 28, 29, 30, 11, 31, 32, 12, 33, 34, 14, 35, 36, 15, 16, 38, 39, 40, 17, 19, 18, 20, 21, 41, 21, 42, 43, 44, 45, 46, 47, 48, 49 }, order { 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 10, below 22, parity any, 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 }, conformers { { x { { -84, 10, -4 }, { -23135, 10, -4 }, { 12097, 10, -4 }, { -10687, 10, -4 }, { -973, 10, -3 }, { -34961, 10, -4 }, { -21942, 10, -4 }, { -3464, 10, -3 }, { -24267, 10, -4 }, { 944, 10, -4 }, { -37059, 10, -4 }, { -38545, 10, -4 }, { 24866, 10, -4 }, { -51073, 10, -4 }, { 34503, 10, -4 }, { 27533, 10, -4 }, { 47093, 10, -4 }, { 40123, 10, -4 }, { 31796, 10, -4 }, { 17266, 10, -4 }, { 49903, 10, -4 }, { -10181, 10, -4 }, { -708, 10, -4 }, { -871, 10, -3 }, { -4422, 10, -3 }, { -35905, 10, -4 }, { -22057, 10, -4 }, { -2146, 10, -3 }, { -35219, 10, -4 }, { -43401, 10, -4 }, { -15837, 10, -4 }, { -24238, 10, -4 }, { -46094, 10, -4 }, { -3705, 10, -3 }, { -29799, 10, -4 }, { -38965, 10, -4 }, { 11668, 10, -4 }, { -51905, 10, -4 }, { -50812, 10, -4 }, { -60064, 10, -4 }, { 54828, 10, -4 }, { 4248, 10, -3 }, { 24085, 10, -4 }, { 40739, 10, -4 }, { 28515, 10, -4 }, { 8965, 10, -4 }, { 1341, 10, -3 }, { 21408, 10, -4 }, { 59704, 10, -4 } }, y { { 139, 10, -4 }, { 5416, 10, -4 }, { 4589, 10, -4 }, { 11382, 10, -4 }, { 26364, 10, -4 }, { 12544, 10, -4 }, { 33965, 10, -4 }, { 27426, 10, -4 }, { -881, 10, -3 }, { 4673, 10, -4 }, { -14707, 10, -4 }, { -29478, 10, -4 }, { -823, 10, -4 }, { -35514, 10, -4 }, { 7182, 10, -4 }, { -14039, 10, -4 }, { 1851, 10, -4 }, { -19372, 10, -4 }, { 2144, 10, -3 }, { -22802, 10, -4 }, { -11427, 10, -4 }, { 9959, 10, -4 }, { 30647, 10, -4 }, { 27882, 10, -4 }, { 9055, 10, -4 }, { 11293, 10, -4 }, { 33988, 10, -4 }, { 44415, 10, -4 }, { 2873, 10, -3 }, { 32421, 10, -4 }, { -14591, 10, -4 }, { -10171, 10, -4 }, { -9925, 10, -4 }, { -13553, 10, -4 }, { -3508, 10, -3 }, { -30603, 10, -4 }, { 9933, 10, -4 }, { -46085, 10, -4 }, { -34824, 10, -4 }, { -30384, 10, -4 }, { 7894, 10, -4 }, { -29699, 10, -4 }, { 22038, 10, -4 }, { 26446, 10, -4 }, { 27062, 10, -4 }, { -24625, 10, -4 }, { -1818, 10, -3 }, { -32542, 10, -4 }, { -1558, 10, -3 } }, z { { 14094, 10, -4 }, { 1259, 10, -4 }, { -5539, 10, -4 }, { -3928, 10, -4 }, { -733, 10, -4 }, { -3898, 10, -4 }, { -571, 10, -3 }, { -454, 10, -4 }, { -22, 10, -2 }, { 2742, 10, -4 }, { 3714, 10, -4 }, { 46, 10, -4 }, { -2732, 10, -4 }, { 6191, 10, -4 }, { 322, 10, -3 }, { -5985, 10, -4 }, { 5982, 10, -4 }, { -3223, 10, -4 }, { 6791, 10, -4 }, { -12398, 10, -4 }, { 2761, 10, -4 }, { -14812, 10, -4 }, { -5275, 10, -4 }, { 10102, 10, -4 }, { 725, 10, -4 }, { -14765, 10, -4 }, { -16678, 10, -4 }, { -2458, 10, -4 }, { 10428, 10, -4 }, { -4747, 10, -4 }, { 1728, 10, -4 }, { -13098, 10, -4 }, { -15, 10, -3 }, { 14624, 10, -4 }, { 3552, 10, -4 }, { -10851, 10, -4 }, { -1419, 10, -3 }, { 3477, 10, -4 }, { 17112, 10, -4 }, { 2632, 10, -4 }, { 10647, 10, -4 }, { -5655, 10, -4 }, { 14541, 10, -4 }, { 10659, 10, -4 }, { -2017, 10, -4 }, { -5494, 10, -4 }, { -21547, 10, -4 }, { -15222, 10, -4 }, { 4916, 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 "000009AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 605581, 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 { 30446, 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 { "10616163 171 18412262809300278102", "10688039 33 18262799695952489951", "1100329 8 15891375868938990920", "11370993 70 18198054777255937718", "11405975 8 18340204094428795424", "11552529 35 17988925604406282923", "12173636 292 17976255738572539237", "12403259 226 18411415124896111344", "12500047 106 18192991513251436636", "12553582 1 18120957237097484215", "13140716 1 18413674603858127169", "13583140 156 18060126640089120612", "14790565 3 16968862749538867629", "15042514 8 18408890625119422969", "15099037 37 18411134749072241335", "15352361 1 18337391668550569747", "17349148 13 16877661262206765170", "17492 89 18409448094288711002", "19141452 34 18337677408371523229", "200 152 17416954046236098980", "20261772 1 17988081222225961710", "20645477 56 18265053518363585485", "20645477 70 17345184490079706220", "21065198 57 18339078173247524044", "21478907 32 18337111271852801851", "221490 88 18342177752561155630", "23402539 116 18187640293543922012", "23557571 272 18410856546781280953", "23558518 356 18260835898943539600", "23559900 14 18198337365156542490", "3421961 26 17978514457915764835", "4214541 1 18339359647960659484", "5104073 3 18342733005843376096", "58051976 100 18340768143798762428", "59554788 248 17561082497191837390", "7164475 11 18334018327815379989", "7399639 24 18126834122152481520", "7970288 3 18192992853777969091", "9709674 26 18198905820588371559" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41634, 10, -2 }, { 1043, 10, -2 }, { 412, 10, -2 }, { 9, 10, -1 }, { 193, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { 652, 10, -2 }, { -148, 10, -2 }, { -598, 10, -2 }, { 21, 10, -2 }, { 21, 10, -2 }, { 16, 10, -2 }, { 167, 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 { 8512, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2418, 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, 57, 40, 51, 53, 44, 35, 70, 69, 68, 42, 67, 65, 27, 61, 63, 33, 48, 6, 66, 31, 26, 50, 20, 24, 45, 28, 55, 46, 56, 49, 59, 43, 39, 60, 38, 64, 52, 41, 29, 17, 54, 21, 37, 8, 62, 10, 34, 5, 47, 36, 14, 23, 16, 4, 25, 30, 18, 9, 3, 58, 11, 19, 15, 13, 32, 12, 2, 22, 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 { "19", "1 -0.57", "10 0.57", "13 0.12", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.81", "20 0.14", "21 -0.15", "3 -0.55", "37 0.37", "4 0.33", "41 0.15", "42 0.15", "49 0.15", "6 0.27", "9 0.27" } }, { 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 { 72, 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 2 cation", "1 3 donor", "6 13 15 16 17 18 21 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }