PC-Compound ::= { id { id cid 61996 }, 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 }, element { o, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 7, 8, 10, 4, 12, 13, 5, 6, 27, 7, 9, 28, 8, 29, 30, 31, 32, 33, 34, 35, 36, 37, 11, 38, 39, 15, 40, 41, 16, 17, 14, 18, 42, 43, 21, 22, 19, 44, 20, 45, 46, 47, 48, 23, 49, 23, 50, 24, 51, 25, 52, 53, 26, 54, 26, 55, 56 }, 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, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 27, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 9, below 28, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -36987, 10, -4 }, { 13438, 10, -4 }, { -28259, 10, -4 }, { -14373, 10, -4 }, { -9, 10, -1 }, { -5956, 10, -4 }, { 6201, 10, -4 }, { 8954, 10, -4 }, { -15993, 10, -4 }, { 27864, 10, -4 }, { 35573, 10, -4 }, { -31933, 10, -4 }, { -3855, 10, -3 }, { -52618, 10, -4 }, { 50473, 10, -4 }, { -31702, 10, -4 }, { -35344, 10, -4 }, { -63171, 10, -4 }, { -35212, 10, -4 }, { -38856, 10, -4 }, { 56888, 10, -4 }, { 57514, 10, -4 }, { -38789, 10, -4 }, { 70669, 10, -4 }, { 71296, 10, -4 }, { 77874, 10, -4 }, { -13492, 10, -4 }, { -10508, 10, -4 }, { -7163, 10, -4 }, { -9151, 10, -4 }, { 9721, 10, -4 }, { 8294, 10, -4 }, { 13839, 10, -4 }, { 11021, 10, -4 }, { -26867, 10, -4 }, { -12644, 10, -4 }, { -13646, 10, -4 }, { 30978, 10, -4 }, { 305, 10, -2 }, { 33012, 10, -4 }, { 33193, 10, -4 }, { -55243, 10, -4 }, { -52949, 10, -4 }, { -29087, 10, -4 }, { -3571, 10, -3 }, { -73072, 10, -4 }, { -61099, 10, -4 }, { -63486, 10, -4 }, { -35201, 10, -4 }, { -41703, 10, -4 }, { 51368, 10, -4 }, { 52479, 10, -4 }, { -41547, 10, -4 }, { 7579, 10, -3 }, { 76904, 10, -4 }, { 88604, 10, -4 } }, y { { -285, 10, -2 }, { -1382, 10, -4 }, { -658, 10, -3 }, { -10103, 10, -4 }, { -5259, 10, -4 }, { -4292, 10, -4 }, { -763, 10, -3 }, { -6851, 10, -4 }, { -12199, 10, -4 }, { -3233, 10, -4 }, { 4251, 10, -4 }, { 7567, 10, -4 }, { -16267, 10, -4 }, { -10517, 10, -4 }, { 2608, 10, -4 }, { 1422, 10, -3 }, { 13129, 10, -4 }, { -21235, 10, -4 }, { 27719, 10, -4 }, { 26628, 10, -4 }, { -7979, 10, -4 }, { 1171, 10, -3 }, { 33923, 10, -4 }, { -9499, 10, -4 }, { 10189, 10, -4 }, { -416, 10, -4 }, { -2104, 10, -3 }, { 5549, 10, -4 }, { 6566, 10, -4 }, { -8567, 10, -4 }, { -3344, 10, -4 }, { -18411, 10, -4 }, { -2017, 10, -4 }, { -17611, 10, -4 }, { -1131, 10, -3 }, { -7936, 10, -4 }, { -22903, 10, -4 }, { 667, 10, -4 }, { -13898, 10, -4 }, { 14929, 10, -4 }, { 742, 10, -4 }, { -5089, 10, -4 }, { -3661, 10, -4 }, { 94, 10, -2 }, { 7577, 10, -4 }, { -16678, 10, -4 }, { -26925, 10, -4 }, { -28287, 10, -4 }, { 33388, 10, -4 }, { 31444, 10, -4 }, { -15125, 10, -4 }, { 1999, 10, -3 }, { 44428, 10, -4 }, { -1776, 10, -3 }, { 17258, 10, -4 }, { -1602, 10, -4 } }, z { { 374, 10, -3 }, { -4035, 10, -4 }, { 1407, 10, -4 }, { -546, 10, -4 }, { -14174, 10, -4 }, { 10864, 10, -4 }, { -15187, 10, -4 }, { 8819, 10, -4 }, { -25918, 10, -4 }, { -5617, 10, -4 }, { 5262, 10, -4 }, { 1319, 10, -4 }, { 3418, 10, -4 }, { 4808, 10, -4 }, { 3614, 10, -4 }, { 13212, 10, -4 }, { -10647, 10, -4 }, { 7079, 10, -4 }, { 1313, 10, -3 }, { -10727, 10, -4 }, { 9864, 10, -4 }, { -4123, 10, -4 }, { 116, 10, -3 }, { 834, 10, -3 }, { -5647, 10, -4 }, { 584, 10, -4 }, { -159, 10, -4 }, { -1524, 10, -3 }, { 11664, 10, -4 }, { 20449, 10, -4 }, { -24661, 10, -4 }, { -15567, 10, -4 }, { 17315, 10, -4 }, { 95, 10, -2 }, { -25517, 10, -4 }, { -35435, 10, -4 }, { -26062, 10, -4 }, { -15398, 10, -4 }, { -5497, 10, -4 }, { 5102, 10, -4 }, { 15352, 10, -4 }, { -4325, 10, -4 }, { 13328, 10, -4 }, { 22573, 10, -4 }, { -19926, 10, -4 }, { 8072, 10, -4 }, { 16203, 10, -4 }, { -1292, 10, -4 }, { 22393, 10, -4 }, { -20036, 10, -4 }, { 15903, 10, -4 }, { -9031, 10, -4 }, { 1101, 10, -4 }, { 13186, 10, -4 }, { -1169, 10, -3 }, { -605, 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 "0000F22C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 873697, 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 { 30447, 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 17489295418144116397", "100830 39 18409165476845489840", "10290309 65 17703237221433634894", "105312 117 17489585632593550676", "10595046 47 18261110798973861546", "10638233 991 17895767300364084900", "11101153 10 18190183566654965932", "11135926 11 15482394171045350916", "11315181 36 17821729450733048013", "12082328 90 18410012140028141422", "12107183 9 17901940842867430394", "12107698 1 18339361967142681753", "12166972 35 18187648054645440604", "12596602 18 18187081758912021784", "12616971 3 14548736248557224584", "13073987 5 18334009502327272298", "13540713 4 17915198831553545071", "13583140 156 18343292656766365859", "14068700 675 18115590499515075311", "14856354 85 18338523056972085678", "15183329 4 18113614569967007224", "15876981 60 18260832617715198229", "17844677 252 18409171047649830576", "19489759 90 18408604768511134154", "20281389 69 18412825790083426488", "21033648 144 18197498420304519981", "21033648 29 17489577948822971304", "21130935 74 18260821580683235418", "21236236 1 18333449841532822473", "22182313 1 17560538217134028517", "22956985 138 17255969395269586203", "23081809 10 17675927591162985642", "23198884 109 18113619006209346754", "23522609 53 17605014558718050020", "249057 25 17968107446792905644", "249057 3 9799694792292158459", "2838139 119 18130216061164167624", "3663271 9 18259982674511096194", "4938544 92 17968372351580202901", "497634 4 17967807266895984335", "5104073 3 18268999691233472346", "5385378 56 16415214355614704446", "5969126 39 18271799164740397247", "6327066 14 18116988876405766061", "9996256 80 18260829306711740986" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51924, 10, -2 }, { 1862, 10, -2 }, { 272, 10, -2 }, { 151, 10, -2 }, { 3566, 10, -2 }, { 163, 10, -2 }, { -7, 10, -1 }, { 22, 10, -2 }, { 365, 10, -2 }, { -634, 10, -2 }, { 27, 10, -2 }, { -84, 10, -2 }, { -16, 10, -2 }, { -22, 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 { 1088873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2903, 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, 104, 111, 79, 95, 90, 100, 71, 11, 39, 80, 27, 10, 31, 77, 78, 98, 97, 3, 16, 118, 105, 69, 28, 48, 83, 35, 86, 112, 7, 103, 33, 88, 46, 12, 107, 124, 57, 29, 96, 59, 119, 81, 54, 56, 32, 30, 93, 99, 2, 72, 66, 108, 73, 14, 102, 44, 36, 85, 122, 34, 94, 64, 23, 82, 25, 55, 22, 91, 40, 76, 115, 106, 84, 89, 8, 53, 61, 114, 20, 51, 110, 123, 21, 38, 109, 5, 113, 120, 26, 49, 24, 50, 75, 6, 65, 63, 13, 60, 15, 42, 43, 117, 101, 70, 52, 17, 62, 9, 116, 47, 18, 45, 68, 92, 74, 121, 58, 37, 67, 4, 41, 87, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 -0.57", "10 0.27", "11 0.14", "12 0.12", "13 0.57", "14 0.06", "15 -0.14", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.48", "4 0.3", "44 0.15", "45 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "7 0.27", "8 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 { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 18 hydrophobe", "1 2 cation", "6 12 16 17 19 20 23 rings", "6 15 21 22 24 25 26 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }