PC-Compounds ::= { { id { id cid 53347890 }, 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 }, element { s, s, f, o, o, o, o, 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, 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, 2, 3, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 4, 5, 8, 17, 20, 25, 21, 16, 31, 32, 11, 14, 16, 20, 42, 20, 24, 12, 16, 33, 13, 34, 35, 15, 36, 37, 15, 38, 39, 40, 41, 18, 19, 21, 43, 22, 44, 23, 23, 45, 46, 25, 26, 47, 27, 28, 29, 48, 30, 49, 31, 50, 31, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 16, bottom 12, below 33, parity counterclockwise, 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 }, conformers { { x { { -31682, 10, -4 }, { 18309, 10, -4 }, { -63365, 10, -4 }, { -23748, 10, -4 }, { -33498, 10, -4 }, { -77, 10, -4 }, { 84906, 10, -4 }, { -25977, 10, -4 }, { 473, 10, -4 }, { 2412, 10, -3 }, { -20251, 10, -4 }, { -24122, 10, -4 }, { -22423, 10, -4 }, { -3401, 10, -3 }, { -26002, 10, -4 }, { -5472, 10, -4 }, { -47605, 10, -4 }, { -49217, 10, -4 }, { -58589, 10, -4 }, { 142, 10, -2 }, { -61814, 10, -4 }, { -71187, 10, -4 }, { -728, 10, -2 }, { 35892, 10, -4 }, { 34748, 10, -4 }, { 48479, 10, -4 }, { 58643, 10, -4 }, { 50556, 10, -4 }, { 70887, 10, -4 }, { 62799, 10, -4 }, { 72964, 10, -4 }, { 94859, 10, -4 }, { -23766, 10, -4 }, { -34679, 10, -4 }, { -1844, 10, -3 }, { -2865, 10, -3 }, { -12075, 10, -4 }, { -43452, 10, -4 }, { -3622, 10, -3 }, { -31618, 10, -4 }, { -16774, 10, -4 }, { -5364, 10, -4 }, { -40835, 10, -4 }, { -57574, 10, -4 }, { -7974, 10, -3 }, { -82605, 10, -4 }, { 42351, 10, -4 }, { 57334, 10, -4 }, { 42805, 10, -4 }, { 78335, 10, -4 }, { 64365, 10, -4 }, { 97899, 10, -4 }, { 9166, 10, -3 }, { 103695, 10, -4 } }, y { { 4764, 10, -4 }, { -28347, 10, -4 }, { -29515, 10, -4 }, { -6985, 10, -4 }, { 15097, 10, -4 }, { 13999, 10, -4 }, { 12228, 10, -4 }, { 12001, 10, -4 }, { -8803, 10, -4 }, { -415, 10, -3 }, { 2876, 10, -4 }, { 6685, 10, -4 }, { 21545, 10, -4 }, { 23357, 10, -4 }, { 30633, 10, -4 }, { 3528, 10, -4 }, { -51, 10, -3 }, { -13178, 10, -4 }, { 7987, 10, -4 }, { -12082, 10, -4 }, { -17349, 10, -4 }, { 3813, 10, -4 }, { -8853, 10, -4 }, { -11372, 10, -4 }, { -24646, 10, -4 }, { -5316, 10, -4 }, { -12979, 10, -4 }, { 824, 10, -3 }, { -7088, 10, -4 }, { 14133, 10, -4 }, { 6468, 10, -4 }, { 3819, 10, -4 }, { -7353, 10, -4 }, { 4066, 10, -4 }, { 778, 10, -4 }, { 24051, 10, -4 }, { 23553, 10, -4 }, { 19867, 10, -4 }, { 30407, 10, -4 }, { 3931, 10, -3 }, { 34593, 10, -4 }, { -1662, 10, -3 }, { -19993, 10, -4 }, { 17899, 10, -4 }, { 10429, 10, -4 }, { -12105, 10, -4 }, { -32262, 10, -4 }, { -23525, 10, -4 }, { 1441, 10, -3 }, { -13604, 10, -4 }, { 24695, 10, -4 }, { -4157, 10, -4 }, { -69, 10, -4 }, { 10032, 10, -4 } }, z { { -16137, 10, -4 }, { 11357, 10, -4 }, { 4597, 10, -4 }, { -18843, 10, -4 }, { -2605, 10, -3 }, { 2992, 10, -4 }, { -8056, 10, -4 }, { -1735, 10, -4 }, { 8775, 10, -4 }, { 4355, 10, -4 }, { 8549, 10, -4 }, { 22798, 10, -4 }, { 25953, 10, -4 }, { 3517, 10, -4 }, { 14215, 10, -4 }, { 6418, 10, -4 }, { -107, 10, -2 }, { -5089, 10, -4 }, { -12011, 10, -4 }, { 7745, 10, -4 }, { -791, 10, -4 }, { -7714, 10, -4 }, { -2103, 10, -4 }, { 4598, 10, -4 }, { 8162, 10, -4 }, { 1332, 10, -4 }, { -437, 10, -3 }, { 3878, 10, -4 }, { -7523, 10, -4 }, { 726, 10, -4 }, { -4975, 10, -4 }, { -1387, 10, -3 }, { 688, 10, -3 }, { 24327, 10, -4 }, { 30086, 10, -4 }, { 34626, 10, -4 }, { 28988, 10, -4 }, { 7803, 10, -4 }, { -4563, 10, -4 }, { 17864, 10, -4 }, { 9792, 10, -4 }, { 1165, 10, -3 }, { -399, 10, -3 }, { -16337, 10, -4 }, { -8731, 10, -4 }, { 1245, 10, -4 }, { 9208, 10, -4 }, { -6661, 10, -4 }, { 8362, 10, -4 }, { -11965, 10, -4 }, { 2741, 10, -4 }, { -7006, 10, -4 }, { -23597, 10, -4 }, { -15662, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E063200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 750684, 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 { 45691, 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 18339366361590785435", "10299344 5 14908183070876791638", "10577160 103 17023757860546471009", "10595046 47 18339360760573148978", "10669705 176 18335143090431712174", "10670039 82 17847062151909545856", "10674148 151 14764630811369802134", "11135609 187 18040994004052513107", "11387372 6 13613944648383165093", "11456790 92 8502372300101871135", "11973863 73 12750971975071165646", "12082328 90 18059859424741274252", "12107183 9 9079115566088362994", "12373685 5 15719384062679218632", "12788726 201 17988637450966573323", "13673619 4 15339116836325480778", "13690498 29 17560798801495897552", "14118638 360 17846219913123178646", "14444916 359 15339122346430820973", "14675019 173 13758076307231541298", "14840074 17 17203601584767797951", "14856354 85 17703505580133559231", "150020 25 18410290332631700342", "15003188 100 18334012822474382348", "15021287 119 11167932568128900715", "15064981 194 18192728932378985134", "15183329 4 17704352165611439358", "15361156 5 15410320173978764132", "15461852 350 17967536796321844254", "15537594 2 16702291335062089655", "15721738 202 17918272060825889288", "1577012 14 18270968943151120584", "16994733 274 16951116267427280973", "18335252 98 18187366536782295731", "18603816 31 12319445593555339957", "18643901 69 15841556275276610780", "20105231 36 17988926694927627935", "20554085 129 14996274821233914689", "21150785 3 18260267460606956886", "21403212 168 8862950472192957345", "21639891 77 12757738408531780717", "21792961 116 14333137321682829328", "21859007 373 9150911480696565683", "24180151 214 18259984847068359611", "2838139 119 9295288348978009683", "3552219 110 18202293519684108201", "4258327 124 17313961834706458334", "4325135 7 18334575754409125551", "4366758 6 13767919135370169449", "439807 62 15123514696994688948", "44317340 157 18201150049044490068", "484989 97 18265901435154558778", "497634 4 18339077082378650005", "57366028 249 18127699438262828104", "6058803 2 17836930001661428834", "6371380 46 12535344614548043767", "6691757 9 13695874705381116673", "70634741 139 18408885127344824459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62055, 10, -2 }, { 2431, 10, -2 }, { 268, 10, -2 }, { 182, 10, -2 }, { 3307, 10, -2 }, { 22, 10, -2 }, { -7, 10, -2 }, { 81, 10, -2 }, { 1159, 10, -2 }, { -178, 10, -2 }, { -131, 10, -2 }, { -163, 10, -2 }, { -75, 10, -2 }, { -132, 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 { 1314636, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3502, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 167, 20, 44, 53, 87, 104, 77, 129, 142, 149, 103, 100, 37, 126, 118, 153, 82, 17, 106, 114, 171, 27, 175, 92, 138, 98, 70, 158, 132, 75, 68, 141, 35, 146, 180, 58, 30, 154, 161, 11, 115, 164, 119, 56, 179, 143, 52, 152, 45, 182, 79, 125, 94, 43, 124, 144, 69, 159, 157, 168, 85, 55, 109, 130, 8, 23, 95, 47, 162, 60, 181, 173, 42, 74, 165, 14, 89, 90, 148, 139, 160, 155, 41, 101, 102, 7, 19, 137, 183, 110, 170, 108, 135, 172, 80, 32, 49, 39, 117, 64, 66, 36, 111, 88, 51, 174, 113, 61, 50, 59, 15, 107, 84, 150, 21, 46, 166, 12, 147, 151, 112, 26, 38, 83, 62, 127, 9, 120, 2, 3, 99, 169, 81, 71, 10, 40, 33, 57, 105, 96, 136, 134, 22, 28, 122, 177, 54, 4, 86, 34, 18, 145, 178, 16, 131, 116, 97, 91, 76, 31, 67, 25, 128, 63, 24, 29, 65, 121, 72, 13, 48, 123, 93, 163, 140, 78, 133, 73, 6, 156, 5, 176 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.45", "10 -0.57", "11 0.42", "14 0.36", "16 0.57", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.44", "21 0.19", "22 -0.15", "23 -0.15", "24 0.17", "25 -0.11", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.19", "30 -0.15", "31 0.08", "32 0.28", "4 -0.65", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "6 -0.57", "7 -0.36", "8 -0.85", "9 -0.49" } }, { 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 { 82, 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 10 20 24 25 rings", "6 17 18 19 21 22 23 rings", "6 26 27 28 29 30 31 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }