PC-Compounds ::= { { id { id cid 49786939 }, 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 }, element { cl, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25 }, aid2 { 23, 24, 6, 36, 7, 8, 27, 8, 14, 8, 10, 26, 9, 14, 12, 15, 17, 18, 12, 13, 19, 28, 16, 20, 29, 16, 30, 31, 23, 32, 24, 33, 21, 34, 22, 35, 22, 37, 38, 25, 25, 39 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 6, above 3, top 8, bottom 10, below 26, 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 }, conformers { { x { { 38224, 10, -4 }, { 60998, 10, -4 }, { 34026, 10, -4 }, { 165, 10, -3 }, { 12255, 10, -4 }, { 25688, 10, -4 }, { -768, 10, -3 }, { 13461, 10, -4 }, { -2142, 10, -3 }, { 34307, 10, -4 }, { -37961, 10, -4 }, { -24634, 10, -4 }, { -48171, 10, -4 }, { -9, 10, -2 }, { -3146, 10, -3 }, { -44752, 10, -4 }, { 32546, 10, -4 }, { 43916, 10, -4 }, { -41379, 10, -4 }, { -61497, 10, -4 }, { -54672, 10, -4 }, { -64711, 10, -4 }, { 40394, 10, -4 }, { 51767, 10, -4 }, { 50004, 10, -4 }, { 22876, 10, -4 }, { 163, 10, -4 }, { -16834, 10, -4 }, { -4724, 10, -4 }, { -29224, 10, -4 }, { -52439, 10, -4 }, { 25035, 10, -4 }, { 45383, 10, -4 }, { -337, 10, -2 }, { -69507, 10, -4 }, { 28595, 10, -4 }, { -57181, 10, -4 }, { -75057, 10, -4 }, { 56193, 10, -4 } }, y { { 38938, 10, -4 }, { 506, 10, -4 }, { -22553, 10, -4 }, { -8516, 10, -4 }, { -24888, 10, -4 }, { -11244, 10, -4 }, { -14413, 10, -4 }, { -15141, 10, -4 }, { -10079, 10, -4 }, { -865, 10, -4 }, { 7691, 10, -4 }, { 331, 10, -3 }, { -1642, 10, -4 }, { -24488, 10, -4 }, { -19257, 10, -4 }, { -1508, 10, -3 }, { 12722, 10, -4 }, { -4991, 10, -4 }, { 21129, 10, -4 }, { 2738, 10, -4 }, { 25305, 10, -4 }, { 16128, 10, -4 }, { 22179, 10, -4 }, { 4465, 10, -4 }, { 1805, 10, -3 }, { -6948, 10, -4 }, { -741, 10, -4 }, { 10587, 10, -4 }, { -31499, 10, -4 }, { -29756, 10, -4 }, { -22428, 10, -4 }, { 15927, 10, -4 }, { -15518, 10, -4 }, { 2848, 10, -3 }, { -4261, 10, -4 }, { -28623, 10, -4 }, { 35728, 10, -4 }, { 19387, 10, -4 }, { 25302, 10, -4 } }, z { { -493, 10, -3 }, { 19028, 10, -4 }, { -16329, 10, -4 }, { -7514, 10, -4 }, { 31, 10, -2 }, { -12902, 10, -4 }, { 541, 10, -4 }, { -5638, 10, -4 }, { 1269, 10, -4 }, { -5658, 10, -4 }, { -298, 10, -4 }, { -975, 10, -4 }, { 2698, 10, -4 }, { 699, 10, -3 }, { 4215, 10, -4 }, { 4927, 10, -4 }, { -8288, 10, -4 }, { 357, 10, -3 }, { -2525, 10, -4 }, { 3377, 10, -4 }, { -1811, 10, -4 }, { 1134, 10, -4 }, { -169, 10, -3 }, { 10168, 10, -4 }, { 7538, 10, -4 }, { -22611, 10, -4 }, { -13814, 10, -4 }, { -3166, 10, -4 }, { 14275, 10, -4 }, { 5947, 10, -4 }, { 7232, 10, -4 }, { -15471, 10, -4 }, { 5825, 10, -4 }, { -4843, 10, -4 }, { 5664, 10, -4 }, { -21648, 10, -4 }, { -3556, 10, -4 }, { 1689, 10, -4 }, { 12756, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7B03B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 57595, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40623, 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 { "10 15 18187090572242915881", "10319926 262 18259707795998159722", "10692045 39 17968650515437984354", "10763959 59 18412554214947973220", "10928967 22 10809337875679003944", "12107183 9 18261943095085187514", "12403259 118 18339634650664085770", "12403259 415 18339656593309369686", "12422481 6 17385720288261323317", "12596602 18 16950844829076607753", "12633257 1 15864079792493898327", "12769317 202 18273493485545178696", "12778500 126 17749380421990210176", "12788726 201 16739205453795779786", "12925494 130 18047747092981628877", "13402501 40 18411698789842302496", "13561361 72 18260825964674096156", "13785724 45 18048310056062357130", "14216079 64 9079110047804746545", "14223995 32 17900250906001203869", "14251764 38 18410299115845589017", "14739800 52 18335691698824324171", "15238133 3 18334296505153882500", "15419008 145 18115857521716202368", "15537594 2 10881403144907606440", "16067690 210 17822285812439701225", "17810953 82 18410013260529698652", "20691028 202 18057337089549814025", "20715895 44 18411417289200984432", "21033648 29 18409175410714234494", "21150785 3 16558740222974920925", "21307412 95 9150360591126732553", "21315763 129 18410011061046993903", "21315764 268 18333447629973013301", "21452121 103 18411698760172962350", "21475661 188 18410012148016617764", "21641784 216 15698010600011918115", "21859007 373 16880179015465408199", "22950370 63 9583250447611363586", "23016692 55 9151172081883719475", "23227448 37 18413109493915821527", "23559900 14 18269000795077185574", "245318 6 17534359012797056220", "2838139 119 18343012307123697997", "2916195 48 18412824698686804147", "3472631 163 18413108355643986471", "34797466 226 18060145306491678175", "3680242 22 18262238815634956040", "465052 167 11891329842412295242", "5104073 3 18040999599925369139", "5372103 7 15697132180826822432", "57724786 102 18115587192485372084", "653340 110 18046062653583130445", "67856867 119 18263077717722935531", "7237137 82 16702009933722127071", "960060 61 11455894676217163874", "9981440 41 18259989275676098107" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49325, 10, -2 }, { 1616, 10, -2 }, { 346, 10, -2 }, { 106, 10, -2 }, { 637, 10, -2 }, { 186, 10, -2 }, { -2, 10, -2 }, { 1032, 10, -2 }, { -347, 10, -2 }, { -133, 10, -2 }, { 37, 10, -2 }, { -158, 10, -2 }, { -26, 10, -2 }, { 81, 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 { 1094147, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 186, 161, 33, 173, 74, 54, 143, 102, 198, 137, 202, 47, 100, 25, 163, 206, 194, 237, 103, 59, 147, 204, 63, 21, 141, 78, 93, 3, 212, 119, 146, 193, 66, 94, 222, 5, 227, 219, 226, 46, 221, 176, 41, 108, 120, 35, 232, 6, 77, 213, 168, 190, 165, 175, 170, 138, 20, 32, 179, 26, 181, 117, 188, 178, 58, 191, 130, 195, 216, 207, 110, 92, 40, 52, 174, 209, 125, 14, 208, 70, 104, 171, 27, 184, 150, 177, 113, 196, 152, 223, 129, 98, 49, 159, 189, 225, 10, 13, 76, 205, 228, 23, 217, 109, 158, 214, 71, 116, 160, 39, 140, 132, 56, 7, 162, 235, 211, 185, 199, 107, 112, 139, 50, 127, 236, 153, 203, 38, 80, 4, 115, 200, 65, 95, 154, 61, 99, 149, 17, 64, 210, 16, 229, 86, 134, 101, 166, 169, 151, 133, 43, 68, 180, 215, 18, 81, 218, 87, 34, 19, 72, 172, 111, 197, 144, 44, 28, 91, 224, 231, 90, 233, 156, 60, 51, 11, 24, 114, 105, 164, 234, 69, 9, 75, 84, 45, 29, 42, 118, 73, 48, 36, 85, 201, 230, 12, 37, 22, 82, 55, 106, 8, 89, 167, 183, 123, 30, 155, 145, 157, 187, 15, 124, 97, 53, 62, 128, 121, 142, 57, 182, 79, 2, 192, 136, 220, 126, 88, 96, 83, 67, 135, 148, 31, 122, 131 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 -0.14", "12 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 0.19", "25 -0.15", "27 0.27", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "5 -0.57", "6 0.6", "7 -0.2", "8 0.01", "9 0.05" } }, { 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 { 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 3 acceptor", "1 3 donor", "1 4 donor", "3 4 5 8 cation", "5 4 5 7 8 14 rings", "6 10 17 18 23 24 25 rings", "6 11 13 19 20 21 22 rings", "6 9 11 12 13 15 16 rings" } } }, count { heavy-atom 25, 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 } } }