PC-Compounds ::= { { id { id cid 26538 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 3, 25, 7, 30, 31, 4, 5, 6, 7, 8, 19, 9, 11, 10, 12, 20, 21, 22, 23, 24, 13, 26, 14, 27, 15, 28, 16, 29, 17, 32, 18, 33, 17, 34, 18, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 7, bottom 8, below 19, 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 }, conformers { { x { { 1245, 10, -4 }, { 19052, 10, -4 }, { 507, 10, -4 }, { 2754, 10, -4 }, { 11065, 10, -4 }, { -13406, 10, -4 }, { 16574, 10, -4 }, { -8304, 10, -4 }, { 11619, 10, -4 }, { -18638, 10, -4 }, { 19351, 10, -4 }, { -1986, 10, -3 }, { 21163, 10, -4 }, { -31228, 10, -4 }, { 28893, 10, -4 }, { -32451, 10, -4 }, { 29799, 10, -4 }, { -38134, 10, -4 }, { 2734, 10, -4 }, { 24607, 10, -4 }, { 1721, 10, -3 }, { -7072, 10, -4 }, { -8042, 10, -4 }, { -18347, 10, -4 }, { 894, 10, -4 }, { 5307, 10, -4 }, { -13635, 10, -4 }, { 19308, 10, -4 }, { -15804, 10, -4 }, { 28446, 10, -4 }, { 18848, 10, -4 }, { 21924, 10, -4 }, { -35653, 10, -4 }, { 35671, 10, -4 }, { -37816, 10, -4 }, { 37252, 10, -4 }, { -4793, 10, -3 } }, y { { 8696, 10, -4 }, { 37678, 10, -4 }, { 5322, 10, -4 }, { 19107, 10, -4 }, { -548, 10, -3 }, { -696, 10, -4 }, { 25346, 10, -4 }, { 29393, 10, -4 }, { -10457, 10, -4 }, { 693, 10, -4 }, { -9556, 10, -4 }, { -7132, 10, -4 }, { -20225, 10, -4 }, { -4749, 10, -4 }, { -19326, 10, -4 }, { -12572, 10, -4 }, { -2466, 10, -3 }, { -11381, 10, -4 }, { 17485, 10, -4 }, { 18296, 10, -4 }, { 27577, 10, -4 }, { 38532, 10, -4 }, { 32233, 10, -4 }, { 25702, 10, -4 }, { 747, 10, -4 }, { -7021, 10, -4 }, { 5711, 10, -4 }, { -5577, 10, -4 }, { -8491, 10, -4 }, { 4104, 10, -3 }, { 35725, 10, -4 }, { -24323, 10, -4 }, { -3836, 10, -4 }, { -22734, 10, -4 }, { -17779, 10, -4 }, { -32241, 10, -4 }, { -1563, 10, -3 } }, z { { -1847, 10, -3 }, { 7041, 10, -4 }, { -4459, 10, -4 }, { 3051, 10, -4 }, { -1318, 10, -4 }, { -1652, 10, -4 }, { -403, 10, -4 }, { -247, 10, -4 }, { 11435, 10, -4 }, { 10939, 10, -4 }, { -11437, 10, -4 }, { -11888, 10, -4 }, { 14276, 10, -4 }, { 13478, 10, -4 }, { -8595, 10, -4 }, { -9347, 10, -4 }, { 4262, 10, -4 }, { 3336, 10, -4 }, { 139, 10, -2 }, { 1966, 10, -4 }, { -11109, 10, -4 }, { 5661, 10, -4 }, { -10823, 10, -4 }, { 1946, 10, -4 }, { -24009, 10, -4 }, { 19526, 10, -4 }, { 19123, 10, -4 }, { -21509, 10, -4 }, { -21832, 10, -4 }, { 4968, 10, -4 }, { 17042, 10, -4 }, { 24306, 10, -4 }, { 23355, 10, -4 }, { -16369, 10, -4 }, { -17226, 10, -4 }, { 6484, 10, -4 }, { 5317, 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 "000067AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 667207, 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 { 3552, 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 { "10382601 240 18126306335154250249", "11578080 2 17968087586600755372", "12326174 3 18265329684628232245", "12423570 1 13060510619637826533", "12553582 1 18339367361690560487", "12707595 3 18335699421054637671", "12788726 201 17902518081775923443", "13083527 12 18194934517759015906", "13140716 1 18050283971032301472", "13149001 5 17902481853785479917", "13275264 69 18120938304385453074", "13299463 15 16660942005571219251", "13538477 17 17684377152800877710", "13681431 1 18334855034636377548", "14178342 30 17831311853936697051", "14617773 55 17753348473413030562", "14787075 74 18260838137333404094", "14817 1 11806958594016002076", "15309172 13 17759796340163474393", "15502708 68 18121209050486651632", "15852999 172 17609203903460517707", "15906896 17 17686903808862080169", "16945 1 18339080500950837588", "1813 80 18200606799600036958", "18981168 100 9727344796621638525", "19868273 325 18266737970050185550", "20361792 2 18411696552438440023", "20645477 70 18266731558329138455", "21296965 67 18338796715276583255", "21524375 3 17692527136328140717", "21731516 1 18337392643117580435", "22112679 90 18125465049512512184", "23419403 2 17535706876987470284", "23557571 272 18125432009030905970", "23598288 3 18049450244538825158", "23598294 1 18051142397313218442", "23728640 28 17183611105638020795", "2748010 2 18197477551058122920", "298252 57 16483053324883340708", "3250762 1 18189872293363928341", "404807 78 15883157697932137903", "4340502 62 17904487651553793947", "474 4 17981612876876446689", "497634 4 14541489200158156636", "5845 1 9766325507351418494", "6138700 20 18340211907797525308", "633830 44 17840603809112297301", "6442390 28 16760583876759975464", "7364860 26 18269559501618073255", "81228 2 17908974418349373193", "81539 233 18048308135414799325", "90316 7 18053951657890431979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35958, 10, -2 }, { 51, 10, -1 }, { 347, 10, -2 }, { 142, 10, -2 }, { 217, 10, -2 }, { 407, 10, -2 }, { 7, 10, -2 }, { -427, 10, -2 }, { -41, 10, -2 }, { -241, 10, -2 }, { -6, 10, -1 }, { 7, 10, -2 }, { -42, 10, -2 }, { -13, 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 { 766293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1988, 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 { 1, 9, 7, 3, 11, 5, 6, 2, 8, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.99", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.57", "30 0.36", "31 0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "5 -0.14", "6 -0.14", "7 0.27", "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 { 4, 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 1 donor", "1 2 cation", "1 2 donor", "1 8 hydrophobe", "6 5 9 11 13 15 17 rings", "6 6 10 12 14 16 18 rings" } } }, count { heavy-atom 18, 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 1 } } }