PC-Compounds ::= { { id { id cid 54705922 }, 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 }, element { o, o, o, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 13, 29, 12, 6, 6, 7, 9, 12, 15, 8, 11, 10, 14, 10, 17, 18, 13, 16, 15, 15, 19, 22, 19, 23, 20, 24, 21, 25, 26, 21, 27, 28 }, order { single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, double, single, double, double, single, single, single, single, 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 }, conformers { { x { { -33635, 10, -4 }, { -7761, 10, -4 }, { -38179, 10, -4 }, { -38128, 10, -4 }, { 2933, 10, -4 }, { -33365, 10, -4 }, { 2042, 10, -4 }, { 14768, 10, -4 }, { 16303, 10, -4 }, { 23865, 10, -4 }, { -9729, 10, -4 }, { -8603, 10, -4 }, { -22138, 10, -4 }, { 15979, 10, -4 }, { -2128, 10, -3 }, { -8355, 10, -4 }, { 2247, 10, -3 }, { 37954, 10, -4 }, { 4333, 10, -4 }, { 36436, 10, -4 }, { 44091, 10, -4 }, { 25735, 10, -4 }, { -17113, 10, -4 }, { 16695, 10, -4 }, { 44066, 10, -4 }, { 5221, 10, -4 }, { 41368, 10, -4 }, { 54935, 10, -4 }, { -41322, 10, -4 } }, y { { -15516, 10, -4 }, { 25558, 10, -4 }, { 16046, 10, -4 }, { 16043, 10, -4 }, { 5441, 10, -4 }, { 13051, 10, -4 }, { -8313, 10, -4 }, { -13723, 10, -4 }, { 9122, 10, -4 }, { -2714, 10, -4 }, { -15839, 10, -4 }, { 13394, 10, -4 }, { -7964, 10, -4 }, { -27761, 10, -4 }, { 5505, 10, -4 }, { -29743, 10, -4 }, { 2175, 10, -3 }, { -1815, 10, -4 }, { -35602, 10, -4 }, { 22342, 10, -4 }, { 10737, 10, -4 }, { -32534, 10, -4 }, { -36181, 10, -4 }, { 30931, 10, -4 }, { -108, 10, -2 }, { -46438, 10, -4 }, { 32029, 10, -4 }, { 11416, 10, -4 }, { -9577, 10, -4 } }, z { { -17, 10, -4 }, { -36, 10, -4 }, { -10985, 10, -4 }, { 1104, 10, -3 }, { -6, 10, -4 }, { 16, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { -2, 10, -4 }, { -17, 10, -4 }, { -11, 10, -4 }, { 5, 10, -4 }, { -13, 10, -4 }, { 5, 10, -4 }, { 6, 10, -4 }, { -2, 10, -4 }, { 8, 10, -4 }, { 9, 10, -4 }, { 4, 10, -4 }, { 7, 10, -4 }, { 6, 10, -4 }, { 8, 10, -4 }, { -5, 10, -4 }, { 13, 10, -4 }, { 14, 10, -4 }, { 5, 10, -4 }, { -28, 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 "0342BF0200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 641717, 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 { 46062, 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 { "10319926 262 17982992739238940744", "10411042 1 17041481086370785154", "10493431 412 18341059591942975945", "10608611 8 18268709600926704112", "10693767 8 17914605056224533158", "10967382 1 18266741277122151942", "1100329 8 18265331703516764298", "11370993 70 18409721876619973700", "11680986 33 18337398119100682122", "12173636 292 18194960966494717998", "12390115 104 18198362799610562864", "12403260 363 18339349885705665534", "12553582 1 17258220666147964586", "12730499 353 18335701590582477189", "13140716 1 18410295795861684555", "13583140 156 16805868689052366744", "138480 1 17762055437100130786", "13897977 150 18338233769691767917", "14790565 3 18338811120650174337", "15042514 8 17832427870718278650", "15196674 1 18410855486346494884", "15309172 13 18410581677469754392", "16087824 20 17907015428818297015", "16752209 62 18267014145306382194", "16945 1 18194683657457000935", "18186145 218 18341337725340113076", "19591789 44 18338801216281113626", "20510252 161 18271249450905608289", "20645477 70 18118394047812204013", "20739085 24 17976001776760687568", "21029758 11 17548129386643852983", "21267235 1 18265623250296759154", "21524375 3 18335137630636676850", "2334 1 18338797939136332897", "23402539 116 18126558144480552606", "23419403 2 17027665267237203966", "23558518 356 18045218504031155458", "23559900 14 18272374196553113252", "238 59 17685171073041888973", "25 1 18410573946639202812", "2748010 2 18409739473153804311", "3091708 16 9192408127438814322", "335352 9 18338797806519952286", "350125 39 18338240495415459185", "352729 6 18411704309233343826", "474 4 18340205181182056713", "5104073 3 18410009966299988648", "54173680 148 17905327682294272074", "58807428 26 18409727348587611826", "633830 44 18202289073833683308", "7364860 26 18195528091072143006", "81228 2 17759232286423946650", "8272917 22 18196936561335906709", "84936 182 18129938979606282616", "9709674 26 18198911486304271654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39873, 10, -2 }, { 65, 10, -1 }, { 369, 10, -2 }, { 68, 10, -2 }, { 92, 10, -2 }, { 222, 10, -2 }, { 0, 10, 0 }, { -436, 10, -2 }, { 0, 10, 0 }, { -57, 10, -2 }, { 0, 10, 0 }, { -28, 10, -2 }, { -14, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 919827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.53", "11 0.03", "12 0.56", "13 0.05", "14 -0.15", "15 0.22", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.52", "4 -0.52", "5 0.29", "6 0.84", "7 -0.15", "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 { 1, 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 donor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "5 5 7 8 9 10 rings", "6 5 7 11 12 13 15 rings", "6 7 8 11 14 16 19 rings", "6 9 10 17 18 20 21 rings" } } }, count { heavy-atom 21, 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 4 } } }