PC-Compounds ::= { { id { id cid 2763156 }, 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 }, element { o, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 16, 18, 4, 6, 11, 9, 10, 34, 5, 19, 20, 7, 21, 22, 12, 13, 23, 8, 10, 9, 14, 15, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 16, 35, 17, 36, 17, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 33046, 10, -4 }, { -3318, 10, -3 }, { 17298, 10, -4 }, { -20769, 10, -4 }, { -11001, 10, -4 }, { -42293, 10, -4 }, { 1767, 10, -4 }, { 13492, 10, -4 }, { 23083, 10, -4 }, { 4415, 10, -4 }, { -30435, 10, -4 }, { -55499, 10, -4 }, { -44534, 10, -4 }, { 16876, 10, -4 }, { 3594, 10, -3 }, { 297, 10, -2 }, { 39071, 10, -4 }, { 23022, 10, -4 }, { -22575, 10, -4 }, { -1587, 10, -3 }, { -15779, 10, -4 }, { -8447, 10, -4 }, { -37983, 10, -4 }, { -1696, 10, -4 }, { -24955, 10, -4 }, { -2483, 10, -3 }, { -39525, 10, -4 }, { -63085, 10, -4 }, { -59449, 10, -4 }, { -5468, 10, -3 }, { -35957, 10, -4 }, { -52953, 10, -4 }, { -46971, 10, -4 }, { 21901, 10, -4 }, { 9212, 10, -4 }, { 43241, 10, -4 }, { 48995, 10, -4 }, { 27385, 10, -4 }, { 20224, 10, -4 }, { 14351, 10, -4 } }, y { { -25287, 10, -4 }, { -227, 10, -3 }, { 27162, 10, -4 }, { 3687, 10, -4 }, { 6739, 10, -4 }, { -4923, 10, -4 }, { 12511, 10, -4 }, { 5315, 10, -4 }, { 14741, 10, -4 }, { 25917, 10, -4 }, { -14614, 10, -4 }, { -10541, 10, -4 }, { 7933, 10, -4 }, { -8355, 10, -4 }, { 11164, 10, -4 }, { -12081, 10, -4 }, { -2456, 10, -4 }, { -34642, 10, -4 }, { 13337, 10, -4 }, { -28, 10, -2 }, { 13607, 10, -4 }, { -2253, 10, -4 }, { -12333, 10, -4 }, { 34687, 10, -4 }, { -21943, 10, -4 }, { -1274, 10, -3 }, { -19401, 10, -4 }, { -10421, 10, -4 }, { -462, 10, -3 }, { -20984, 10, -4 }, { 10588, 10, -4 }, { 6725, 10, -4 }, { 16401, 10, -4 }, { 35927, 10, -4 }, { -15411, 10, -4 }, { 1865, 10, -3 }, { -551, 10, -3 }, { -44639, 10, -4 }, { -33396, 10, -4 }, { -34298, 10, -4 } }, z { { 2654, 10, -4 }, { -4053, 10, -4 }, { 7, 10, -4 }, { 778, 10, -4 }, { -10728, 10, -4 }, { 7089, 10, -4 }, { -6068, 10, -4 }, { -2432, 10, -4 }, { 1337, 10, -4 }, { -446, 10, -3 }, { -11424, 10, -4 }, { 1899, 10, -4 }, { 14988, 10, -4 }, { -1985, 10, -4 }, { 5546, 10, -4 }, { 2205, 10, -4 }, { 5908, 10, -4 }, { -1259, 10, -4 }, { 5632, 10, -4 }, { 8172, 10, -4 }, { -17843, 10, -4 }, { -16416, 10, -4 }, { 13967, 10, -4 }, { -6082, 10, -4 }, { -5389, 10, -4 }, { -20627, 10, -4 }, { -15175, 10, -4 }, { 9814, 10, -4 }, { -6436, 10, -4 }, { -1267, 10, -4 }, { 21255, 10, -4 }, { 21911, 10, -4 }, { 8466, 10, -4 }, { 2039, 10, -4 }, { -4949, 10, -4 }, { 8432, 10, -4 }, { 9141, 10, -4 }, { -294, 10, -4 }, { -11776, 10, -4 }, { 5425, 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 "002A29940000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 433297, 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 { 35612, 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 { "114674 6 18187365411010507459", "11796584 16 16226869078622103192", "12107183 9 17982461395358344017", "12251169 10 18271527584761791837", "12553582 1 18339073805171040190", "12596602 18 17561366214030680523", "12633257 1 18261382390698301554", "12670546 56 17989485242966455161", "12892183 10 18202282498412696481", "13140716 1 18122900099734012192", "13533116 47 18339928212222197043", "13583140 156 17846200181816801529", "14251739 40 18412833482053056795", "14252887 29 18334293162867434040", "14386348 63 17240762912985679819", "14790565 3 18120940761645680548", "14863182 85 18335425677546288462", "15375462 189 18342172284492787844", "15422964 175 18335697187766141204", "15475509 84 17772754870818398536", "15635459 17 18187083948902497403", "15848702 151 18407761426456118739", "16719943 64 14952374195392019263", "17818456 19 17844542002439246577", "1813 80 17603311427257907893", "20281475 54 18334581204664601901", "20432913 95 18333733533182078473", "20645477 70 18187916322517945319", "20739085 24 18335704953320486140", "20871998 22 18336827494251517636", "21065198 48 18201725059139504257", "21197605 99 17975141156063238395", "21427221 339 17987816098252270883", "221490 88 18193269690347443446", "22224240 67 18198612419131110080", "2255824 54 18263930019295826380", "23466295 7 17189829943821680166", "23557571 272 16732969934391269461", "2748010 2 18051671280124196380", "33824 294 18408599292702196666", "341906 21 16056890096043434753", "3421961 26 18410573946639488738", "3737641 26 18196942080490539222", "5312625 73 9583226254825281485", "5352402 22 18187370934728040755", "7097593 13 18343303669436818917", "83771 10 18335137579044217916" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3546, 10, -1 }, { 955, 10, -2 }, { 299, 10, -2 }, { 1, 10, 0 }, { 1133, 10, -2 }, { 129, 10, -2 }, { 5, 10, -2 }, { 356, 10, -2 }, { 3, 10, 0 }, { -325, 10, -2 }, { -25, 10, -2 }, { 83, 10, -2 }, { -9, 10, -2 }, { -48, 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 { 741074, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2053, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 13, 22, 74, 46, 73, 59, 41, 51, 16, 52, 65, 53, 70, 64, 67, 63, 61, 26, 18, 24, 30, 68, 43, 62, 35, 21, 69, 47, 60, 49, 45, 42, 54, 71, 58, 7, 17, 56, 31, 39, 5, 25, 48, 72, 15, 44, 20, 55, 38, 66, 12, 37, 50, 33, 19, 29, 27, 11, 2, 23, 14, 6, 1, 36, 28, 57, 8, 3, 40, 10, 34, 32, 4, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 -0.3", "11 0.27", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 0.28", "2 -0.81", "24 0.15", "3 0.03", "34 0.27", "35 0.15", "36 0.15", "37 0.15", "4 0.27", "5 0.18", "6 0.27", "7 -0.18", "9 -0.15" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 3 donor", "3 6 12 13 hydrophobe", "5 3 7 8 9 10 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 } } }