PC-Compounds ::= { { id { id cid 3240530 }, 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 }, element { s, s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32 }, aid2 { 4, 5, 6, 22, 10, 11, 17, 15, 16, 17, 18, 20, 19, 20, 21, 20, 23, 25, 30, 13, 14, 17, 33, 15, 34, 35, 16, 36, 37, 38, 39, 40, 41, 19, 42, 43, 44, 45, 23, 24, 25, 27, 26, 28, 46, 30, 29, 47, 31, 48, 29, 49, 50, 32, 32, 51, 52 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 41943, 10, -4 }, { 50432, 10, -4 }, { -20595, 10, -4 }, { 44969, 10, -4 }, { 46631, 10, -4 }, { 25025, 10, -4 }, { -24806, 10, -4 }, { -44093, 10, -4 }, { -47483, 10, -4 }, { 46875, 10, -4 }, { 55024, 10, -4 }, { -2013, 10, -4 }, { 5415, 10, -4 }, { 3318, 10, -4 }, { 20501, 10, -4 }, { 18439, 10, -4 }, { -16672, 10, -4 }, { -20988, 10, -4 }, { -34375, 10, -4 }, { -38493, 10, -4 }, { -57532, 10, -4 }, { 475, 10, -2 }, { -59537, 10, -4 }, { -67959, 10, -4 }, { 49151, 10, -4 }, { -72689, 10, -4 }, { 50469, 10, -4 }, { -80949, 10, -4 }, { -83292, 10, -4 }, { 53955, 10, -4 }, { 54974, 10, -4 }, { 56857, 10, -4 }, { -145, 10, -4 }, { 3219, 10, -4 }, { 2025, 10, -4 }, { -1477, 10, -4 }, { 839, 10, -4 }, { 22873, 10, -4 }, { 25397, 10, -4 }, { 21797, 10, -4 }, { 20849, 10, -4 }, { -14801, 10, -4 }, { -15351, 10, -4 }, { -35559, 10, -4 }, { -36026, 10, -4 }, { -66138, 10, -4 }, { -74641, 10, -4 }, { 49358, 10, -4 }, { -89394, 10, -4 }, { -93515, 10, -4 }, { 5708, 10, -3 }, { 6032, 10, -3 } }, y { { -18141, 10, -4 }, { 28441, 10, -4 }, { -23393, 10, -4 }, { -15697, 10, -4 }, { -30089, 10, -4 }, { -16739, 10, -4 }, { -585, 10, -4 }, { 10656, 10, -4 }, { -11227, 10, -4 }, { 12252, 10, -4 }, { 31606, 10, -4 }, { -8684, 10, -4 }, { -19579, 10, -4 }, { -7645, 10, -4 }, { -1737, 10, -3 }, { -5642, 10, -4 }, { -11716, 10, -4 }, { 13766, 10, -4 }, { 21436, 10, -4 }, { -1731, 10, -4 }, { 9577, 10, -4 }, { -4186, 10, -4 }, { -4313, 10, -4 }, { 18828, 10, -4 }, { 862, 10, -3 }, { -9266, 10, -4 }, { -5733, 10, -4 }, { 1365, 10, -3 }, { -124, 10, -4 }, { 2003, 10, -3 }, { 4966, 10, -4 }, { 18028, 10, -4 }, { 748, 10, -4 }, { -2948, 10, -3 }, { -19783, 10, -4 }, { 584, 10, -4 }, { -16801, 10, -4 }, { -8046, 10, -4 }, { -25683, 10, -4 }, { -5552, 10, -4 }, { 4006, 10, -4 }, { 15903, 10, -4 }, { 1615, 10, -3 }, { 27317, 10, -4 }, { 27535, 10, -4 }, { 29514, 10, -4 }, { -19942, 10, -4 }, { -15433, 10, -4 }, { 20493, 10, -4 }, { -3818, 10, -4 }, { 2969, 10, -4 }, { 2602, 10, -3 } }, z { { -7178, 10, -4 }, { -17174, 10, -4 }, { 1851, 10, -4 }, { -21112, 10, -4 }, { -5, 10, -2 }, { -4813, 10, -4 }, { 1342, 10, -4 }, { 641, 10, -4 }, { 878, 10, -4 }, { -16162, 10, -4 }, { -1531, 10, -4 }, { 2116, 10, -4 }, { 9859, 10, -4 }, { -12183, 10, -4 }, { 9395, 10, -4 }, { -12312, 10, -4 }, { 1754, 10, -4 }, { 1195, 10, -4 }, { 764, 10, -4 }, { 981, 10, -4 }, { 294, 10, -4 }, { 2091, 10, -4 }, { 44, 10, -3 }, { -121, 10, -4 }, { -3438, 10, -4 }, { 149, 10, -4 }, { 15636, 10, -4 }, { -402, 10, -4 }, { -272, 10, -4 }, { 5188, 10, -4 }, { 23725, 10, -4 }, { 18898, 10, -4 }, { 7352, 10, -4 }, { 5647, 10, -4 }, { 20288, 10, -4 }, { -1759, 10, -3 }, { -17725, 10, -4 }, { 14615, 10, -4 }, { 14568, 10, -4 }, { -22726, 10, -4 }, { -7738, 10, -4 }, { -7561, 10, -4 }, { 10271, 10, -4 }, { -8372, 10, -4 }, { 9683, 10, -4 }, { -224, 10, -4 }, { 25, 10, -3 }, { 20451, 10, -4 }, { -73, 10, -3 }, { -499, 10, -4 }, { 34223, 10, -4 }, { 25347, 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 "0031725200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808566, 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 { 56371, 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 17967814972246460001", "10673678 19 18202566198171806142", "11007060 377 18333737897570432739", "11408170 132 13470138341733631507", "11796584 16 10953750988461140224", "11991303 11 17131827694747343207", "12047536 79 13479122528089708294", "12236239 1 18114467760746555271", "125118 31 18411138005111366201", "12539765 74 17917439679548687759", "12664476 115 18411136909899662444", "13533116 47 16878219766995889266", "13617811 41 18410006659049433569", "13692114 37 17894351094400608667", "13782708 43 11963392964220826027", "13914758 101 15140952934220842885", "14216079 64 9079117756875144265", "14461889 52 18335422404327905355", "14565420 104 18113332011836209826", "15183329 4 18412832395342551921", "15198563 99 17044586103218600518", "15419008 145 18115573848043231848", "15840311 113 18333733490369614231", "16096371 109 16950277373696913554", "1754908 1 16877953737523688193", "20157964 124 18413390925742398830", "20511986 3 17968087591797314703", "20567600 234 18186236255486175348", "20578428 11 8790589439248739434", "20691028 202 18411981322071707169", "21315764 268 18262234422020432228", "21521721 280 17775567537874265403", "21792934 111 18262791874684843537", "21859007 373 17168972410121453437", "22149856 69 18130518457179005787", "23559900 14 18339649945517893918", "24771293 8 18260545679450221173", "249057 3 18131352973820857806", "25269216 80 15840689941940082741", "3044373 193 18272373048899988254", "34797466 226 18060424598944591855", "3552219 110 17918004854606541529", "3918712 181 18410854399288161896", "3986486 107 18057069994255479468", "4073 2 18187088403153036971", "4093350 32 17632298951632973332", "44249763 50 17631720703027356702", "44317340 157 18060135423059838438", "445580 167 18272642472915696287", "4625314 4 18271808965613355455", "5104073 3 17385729144146218835", "5109719 28 18335149725570427529", "5372103 7 16199008704654093352", "60111433 81 17843112864941593840", "960060 61 12175626209289259744", "9849439 229 18268987756368442288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61875, 10, -2 }, { 2299, 10, -2 }, { 295, 10, -2 }, { 148, 10, -2 }, { 3237, 10, -2 }, { 73, 10, -2 }, { -11, 10, -2 }, { 102, 10, -1 }, { -199, 10, -2 }, { -404, 10, -2 }, { 42, 10, -2 }, { -385, 10, -2 }, { 24, 10, -2 }, { 8, 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 { 1349273, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 339, 10, 0 } } } } }, 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, 64, 66, 210, 180, 70, 229, 23, 15, 140, 194, 116, 41, 213, 24, 76, 225, 71, 46, 89, 120, 101, 133, 192, 87, 112, 177, 182, 25, 234, 39, 196, 43, 106, 61, 150, 235, 6, 96, 92, 159, 111, 221, 142, 99, 26, 172, 94, 97, 127, 108, 240, 54, 158, 85, 47, 67, 30, 154, 110, 202, 148, 137, 185, 231, 236, 49, 193, 174, 189, 232, 126, 171, 69, 11, 228, 129, 88, 124, 60, 153, 131, 13, 145, 134, 9, 187, 51, 214, 128, 217, 173, 79, 81, 38, 91, 241, 74, 114, 204, 211, 199, 10, 8, 205, 123, 139, 98, 233, 208, 237, 176, 118, 130, 83, 121, 160, 183, 181, 178, 5, 62, 105, 103, 27, 125, 32, 224, 149, 207, 197, 220, 227, 65, 215, 48, 52, 166, 34, 195, 239, 86, 132, 230, 136, 198, 31, 21, 147, 3, 243, 179, 102, 169, 73, 95, 22, 165, 156, 170, 63, 151, 14, 212, 36, 107, 138, 167, 191, 226, 190, 104, 58, 77, 19, 37, 56, 242, 203, 33, 50, 44, 117, 17, 4, 29, 2, 244, 57, 206, 68, 201, 219, 175, 72, 113, 59, 119, 155, 78, 143, 223, 7, 216, 168, 35, 144, 75, 163, 90, 55, 135, 157, 186, 84, 122, 82, 18, 188, 218, 109, 209, 238, 141, 100, 20, 53, 164, 162, 152, 28, 16, 146, 161, 12, 184, 45, 80, 40, 42, 93, 222, 115, 200 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.45", "10 -0.51", "11 -0.51", "12 0.06", "15 0.36", "16 0.36", "17 0.57", "18 0.3", "19 0.26", "2 0.44", "20 0.25", "21 -0.15", "22 -0.01", "23 0.23", "24 -0.15", "25 0.29", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.29", "31 -0.15", "32 -0.15", "4 -0.65", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "6 -0.85", "7 -0.42", "8 0.05", "9 -0.57" } }, { 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 { 58, 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 { "11", "1 10 acceptor", "1 11 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 10 11 25 30 rings", "5 7 8 18 19 20 rings", "5 8 9 20 21 23 rings", "6 21 23 24 26 28 29 rings", "6 22 25 27 30 31 32 rings", "6 6 12 13 14 15 16 rings" } } }, count { heavy-atom 32, 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 1 } } }