PC-Compounds ::= { { id { id cid 303873 }, 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 }, element { o, o, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 17, 21, 5, 6, 7, 11, 16, 44, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 38, 39, 14, 40, 41, 15, 42, 43, 45, 46, 47, 48, 49, 50, 17, 19, 18, 20, 22, 21, 51, 21, 23, 24, 52, 25, 53, 25, 54, 55 }, order { double, 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, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -20406, 10, -4 }, { -28314, 10, -4 }, { 34542, 10, -4 }, { 167, 10, -4 }, { 28552, 10, -4 }, { 3572, 10, -3 }, { 47673, 10, -4 }, { 22698, 10, -4 }, { 22154, 10, -4 }, { 51393, 10, -4 }, { 11381, 10, -4 }, { 16647, 10, -4 }, { 64994, 10, -4 }, { 331, 10, -3 }, { 6893, 10, -3 }, { -1159, 10, -3 }, { -22256, 10, -4 }, { -35192, 10, -4 }, { -13908, 10, -4 }, { -37345, 10, -4 }, { -26712, 10, -4 }, { -45384, 10, -4 }, { -49646, 10, -4 }, { -57642, 10, -4 }, { -59768, 10, -4 }, { 35959, 10, -4 }, { 20534, 10, -4 }, { 4264, 10, -3 }, { 39689, 10, -4 }, { 47737, 10, -4 }, { 5538, 10, -3 }, { 18887, 10, -4 }, { 30475, 10, -4 }, { 14869, 10, -4 }, { 23455, 10, -4 }, { 43738, 10, -4 }, { 51765, 10, -4 }, { 8348, 10, -4 }, { 15013, 10, -4 }, { 23783, 10, -4 }, { 15202, 10, -4 }, { 72679, 10, -4 }, { 64721, 10, -4 }, { 547, 10, -4 }, { -4158, 10, -4 }, { -461, 10, -4 }, { 433, 10, -3 }, { 61596, 10, -4 }, { 78666, 10, -4 }, { 69654, 10, -4 }, { -6395, 10, -4 }, { -43983, 10, -4 }, { -51531, 10, -4 }, { -65538, 10, -4 }, { -69318, 10, -4 } }, y { { 20661, 10, -4 }, { -31065, 10, -4 }, { 8193, 10, -4 }, { 3388, 10, -4 }, { 13913, 10, -4 }, { 18321, 10, -4 }, { 2466, 10, -4 }, { 3134, 10, -4 }, { 20718, 10, -4 }, { -8065, 10, -4 }, { -5046, 10, -4 }, { 7843, 10, -4 }, { -14335, 10, -4 }, { 10221, 10, -4 }, { -24576, 10, -4 }, { -136, 10, -3 }, { 8792, 10, -4 }, { 4217, 10, -4 }, { -14237, 10, -4 }, { -9266, 10, -4 }, { -19158, 10, -4 }, { 13531, 10, -4 }, { -13465, 10, -4 }, { 9323, 10, -4 }, { -4147, 10, -4 }, { 19784, 10, -4 }, { 20978, 10, -4 }, { 15236, 10, -4 }, { 27756, 10, -4 }, { -2563, 10, -4 }, { 1027, 10, -3 }, { 813, 10, -3 }, { -3725, 10, -4 }, { 24967, 10, -4 }, { 28202, 10, -4 }, { -15931, 10, -4 }, { -3768, 10, -4 }, { -1264, 10, -3 }, { -10307, 10, -4 }, { 3855, 10, -4 }, { 132, 10, -4 }, { -6529, 10, -4 }, { -1919, 10, -3 }, { 13288, 10, -4 }, { 13965, 10, -4 }, { 884, 10, -4 }, { 17513, 10, -4 }, { -32686, 10, -4 }, { -2895, 10, -3 }, { -19957, 10, -4 }, { -21913, 10, -4 }, { 24092, 10, -4 }, { -23916, 10, -4 }, { 16562, 10, -4 }, { -7396, 10, -4 } }, z { { -9469, 10, -4 }, { 1338, 10, -4 }, { -267, 10, -3 }, { -14427, 10, -4 }, { -14666, 10, -4 }, { 7838, 10, -4 }, { -5688, 10, -4 }, { -23841, 10, -4 }, { 14442, 10, -4 }, { 4734, 10, -4 }, { -17631, 10, -4 }, { 20585, 10, -4 }, { 1646, 10, -4 }, { 27488, 10, -4 }, { 12172, 10, -4 }, { -9359, 10, -4 }, { -698, 10, -3 }, { -1508, 10, -4 }, { -6524, 10, -4 }, { 1359, 10, -4 }, { -1053, 10, -4 }, { 818, 10, -4 }, { 6551, 10, -4 }, { 599, 10, -3 }, { 8855, 10, -4 }, { -20272, 10, -4 }, { -12318, 10, -4 }, { 15752, 10, -4 }, { 3865, 10, -4 }, { -1542, 10, -3 }, { -6272, 10, -4 }, { -32851, 10, -4 }, { -27365, 10, -4 }, { 7459, 10, -4 }, { 22364, 10, -4 }, { 492, 10, -3 }, { 14801, 10, -4 }, { -24946, 10, -4 }, { -8732, 10, -4 }, { 27893, 10, -4 }, { 12961, 10, -4 }, { 1202, 10, -4 }, { -8178, 10, -4 }, { -16615, 10, -4 }, { 20415, 10, -4 }, { 31777, 10, -4 }, { 35588, 10, -4 }, { 12688, 10, -4 }, { 9749, 10, -4 }, { 2207, 10, -3 }, { -8098, 10, -4 }, { -1324, 10, -4 }, { 8856, 10, -4 }, { 779, 10, -3 }, { 12883, 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 "0004A30100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 415377, 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 { 4569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18413387648455589554", "11456790 92 18059868242335507403", "11595378 159 17967529086871554045", "11646440 116 16272212989701670706", "12236239 1 17458069295867038781", "12467345 10 18261955154846978010", "12553582 1 15791720936633401700", "12596602 18 17313957449529082761", "12633257 1 17703791465656508486", "12778500 126 18336267842680018592", "13402501 40 17775289378274729657", "13533116 47 17603875537110858052", "13668630 136 16153715349122511763", "13782708 43 17987801946483444551", "14251751 18 18409727370405508194", "14341114 176 18407760344018897524", "14420673 8 18261956245885137754", "14840074 17 13912323486583039611", "15238133 3 17989215823736129796", "15295992 7 17775278417190843560", "15537594 2 14562528513446290864", "1813 80 16443063898466336022", "21298829 104 14908190732934931003", "21344244 181 16226054358345284058", "23559900 14 18269579223997075821", "24893992 56 18273500066505825089", "4098825 35 18334858355432379656", "5104073 3 18272093858640059723", "8509985 295 17846499240536808228" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49279, 10, -2 }, { 1512, 10, -2 }, { 241, 10, -2 }, { 199, 10, -2 }, { 757, 10, -2 }, { 78, 10, -2 }, { -14, 10, -2 }, { 617, 10, -2 }, { -514, 10, -2 }, { 74, 10, -2 }, { -77, 10, -2 }, { 167, 10, -2 }, { -62, 10, -2 }, { -32, 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 { 1006653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 92, 101, 74, 119, 43, 4, 54, 39, 89, 6, 81, 64, 69, 34, 156, 109, 82, 33, 126, 118, 88, 57, 121, 141, 18, 7, 155, 11, 65, 79, 113, 150, 138, 105, 116, 17, 108, 117, 164, 72, 21, 122, 78, 136, 49, 26, 31, 163, 144, 58, 36, 5, 68, 3, 102, 77, 9, 120, 149, 91, 47, 27, 83, 157, 103, 29, 98, 131, 14, 16, 38, 145, 25, 154, 62, 147, 71, 106, 53, 12, 55, 85, 60, 28, 158, 59, 152, 151, 37, 51, 135, 50, 111, 80, 97, 45, 44, 93, 140, 100, 129, 107, 159, 127, 146, 15, 23, 125, 24, 90, 112, 41, 61, 139, 124, 137, 30, 67, 13, 19, 99, 115, 22, 110, 10, 134, 123, 128, 52, 73, 94, 84, 35, 42, 161, 87, 86, 95, 96, 40, 46, 148, 130, 160, 20, 2, 56, 114, 63, 32, 48, 133, 8, 104, 162, 76, 66, 70, 153, 132, 143, 142 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "11 0.37", "16 0.11", "17 0.47", "18 0.09", "19 -0.14", "2 -0.57", "20 0.09", "21 0.47", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.81", "4 -0.87", "44 0.4", "5 0.27", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.27", "7 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 { 11, 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 { "9", "1 1 acceptor", "1 14 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 16 17 18 19 20 21 rings", "6 18 20 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }