PC-Compound ::= { id { id cid 226760 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 14, 17, 9, 14, 5, 6, 8, 9, 14, 18, 10, 11, 15, 12, 13, 16, 12, 19, 13, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 14, below 18, 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 }, conformers { { x { { -39352, 10, -4 }, { -28835, 10, -4 }, { -21153, 10, -4 }, { -5046, 10, -4 }, { 2515, 10, -4 }, { -19077, 10, -4 }, { 42278, 10, -4 }, { 15853, 10, -4 }, { -23918, 10, -4 }, { 34661, 10, -4 }, { 36653, 10, -4 }, { 21416, 10, -4 }, { 23408, 10, -4 }, { -26304, 10, -4 }, { 56434, 10, -4 }, { -2215, 10, -3 }, { -47381, 10, -4 }, { -20309, 10, -4 }, { 38935, 10, -4 }, { 42492, 10, -4 }, { 15554, 10, -4 }, { 19104, 10, -4 }, { 59296, 10, -4 }, { 57919, 10, -4 }, { 6313, 10, -3 }, { -27602, 10, -4 }, { -11526, 10, -4 }, { -26136, 10, -4 }, { -47847, 10, -4 }, { -43371, 10, -4 }, { -57492, 10, -4 } }, y { { -874, 10, -3 }, { 16108, 10, -4 }, { -18804, 10, -4 }, { 1691, 10, -4 }, { 1692, 10, -4 }, { 3112, 10, -4 }, { -2389, 10, -4 }, { 323, 10, -4 }, { 15911, 10, -4 }, { -13724, 10, -4 }, { 10306, 10, -4 }, { -12365, 10, -4 }, { 11665, 10, -4 }, { -9413, 10, -4 }, { -3834, 10, -4 }, { 2862, 10, -3 }, { -20161, 10, -4 }, { 3903, 10, -4 }, { -23667, 10, -4 }, { 19214, 10, -4 }, { -21247, 10, -4 }, { 21592, 10, -4 }, { 4301, 10, -4 }, { -13206, 10, -4 }, { -3731, 10, -4 }, { 27848, 10, -4 }, { 30329, 10, -4 }, { 37076, 10, -4 }, { -21582, 10, -4 }, { -2908, 10, -3 }, { -18344, 10, -4 } }, z { { -3408, 10, -4 }, { 14014, 10, -4 }, { 6534, 10, -4 }, { 138, 10, -4 }, { -9804, 10, -4 }, { -3754, 10, -4 }, { 2693, 10, -4 }, { -5606, 10, -4 }, { 2731, 10, -4 }, { -14, 10, -3 }, { 1365, 10, -4 }, { -4299, 10, -4 }, { -2793, 10, -4 }, { 609, 10, -4 }, { 7156, 10, -4 }, { -5183, 10, -4 }, { -253, 10, -4 }, { -14642, 10, -4 }, { 84, 10, -3 }, { 3526, 10, -4 }, { -6496, 10, -4 }, { -3812, 10, -4 }, { 13908, 10, -4 }, { 12627, 10, -4 }, { -1501, 10, -4 }, { -14621, 10, -4 }, { -7082, 10, -4 }, { 493, 10, -4 }, { 10586, 10, -4 }, { -5159, 10, -4 }, { -3991, 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 "000375C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 346931, 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 { 20297, 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 { "10366900 7 18340211902811065282", "11045515 52 17968653925921442597", "12107183 9 17759234094921689784", "12251169 10 18335707096229488108", "12500047 106 18264201418331838996", "12507560 40 17917431991182492678", "12916754 54 18409731772193111572", "13296909 8 18408885109801354957", "13583140 156 17988346101532871116", "14178342 30 18335703789104540206", "17492 89 18339923723148591838", "17802600 8 18342453768207178136", "18186145 218 18200601267945442372", "19050596 39 18411986866288774336", "200 152 18410287051609132047", "20281475 54 18114463354057063342", "20510252 161 18342459227289855659", "20645477 56 18264773164378542397", "20645477 70 13262663817292096944", "20681677 274 18265892643271841176", "21065199 12 18343017766454301610", "21267235 1 18410863174427859494", "21501925 9 18408602582694501286", "2306618 200 18271247127703256809", "23402539 116 18341607153313321367", "23557571 272 18059868250303202244", "23559900 14 18337101366930476832", "26918003 58 18334291011210371695", "312423 11 18336561489652016332", "3286 77 18335978757490725092", "4214541 1 18411136901003733356", "5104073 3 18271238327594459282", "5283173 99 18188474814654471213", "5374978 207 18340487867070382995", "5924683 9 18411696573928730435", "7615 1 17895492378557830724", "9709674 26 18411426093836780198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32228, 10, -2 }, { 1026, 10, -2 }, { 23, 10, -1 }, { 86, 10, -2 }, { 498, 10, -2 }, { 8, 10, -1 }, { 9, 10, -2 }, { -34, 10, -1 }, { 185, 10, -2 }, { -288, 10, -2 }, { 3, 10, -2 }, { -12, 10, -2 }, { 15, 10, -2 }, { -13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 659823, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 187, 10, 0 } } } } }, 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, 74, 73, 21, 46, 50, 45, 39, 77, 4, 76, 53, 9, 52, 42, 41, 48, 64, 55, 35, 68, 56, 36, 13, 79, 10, 51, 70, 61, 30, 11, 37, 54, 49, 7, 63, 69, 31, 26, 60, 71, 38, 59, 34, 62, 32, 58, 67, 15, 24, 43, 47, 19, 75, 12, 66, 72, 22, 57, 29, 3, 23, 20, 65, 27, 33, 8, 44, 18, 25, 40, 6, 14, 2, 17, 16, 78, 28, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.43", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.66", "15 0.14", "16 0.06", "17 0.28", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "3 -0.57", "4 -0.25", "5 -0.18", "6 0.37", "7 -0.14", "8 0.18", "9 0.45" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 2 acceptor", "1 3 acceptor", "1 6 anion", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 17, 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 5 } }