PC-Compound ::= { id { id cid 95832 }, 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 }, element { o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17 }, aid2 { 13, 6, 7, 10, 7, 14, 21, 9, 10, 13, 14, 8, 18, 19, 9, 11, 12, 13, 20, 15, 22, 16, 23, 24, 17, 25, 17, 26, 27 }, order { double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -41844, 10, -4 }, { -1577, 10, -4 }, { -12407, 10, -4 }, { -17459, 10, -4 }, { -33771, 10, -4 }, { 10712, 10, -4 }, { -11447, 10, -4 }, { 21772, 10, -4 }, { -2107, 10, -3 }, { -5688, 10, -4 }, { 23691, 10, -4 }, { 29907, 10, -4 }, { -33111, 10, -4 }, { -23977, 10, -4 }, { 33941, 10, -4 }, { 40157, 10, -4 }, { 42172, 10, -4 }, { 8886, 10, -4 }, { 13363, 10, -4 }, { 286, 10, -4 }, { -5396, 10, -4 }, { 17402, 10, -4 }, { 28427, 10, -4 }, { -24419, 10, -4 }, { 35521, 10, -4 }, { 46567, 10, -4 }, { 50155, 10, -4 } }, y { { -5278, 10, -4 }, { -793, 10, -3 }, { 13872, 10, -4 }, { -19106, 10, -4 }, { 14354, 10, -4 }, { -5476, 10, -4 }, { 858, 10, -4 }, { -1405, 10, -4 }, { -6015, 10, -4 }, { -19958, 10, -4 }, { 12039, 10, -4 }, { -11145, 10, -4 }, { 712, 10, -4 }, { 19929, 10, -4 }, { 15813, 10, -4 }, { -7372, 10, -4 }, { 6108, 10, -4 }, { 2228, 10, -4 }, { -14611, 10, -4 }, { -28939, 10, -4 }, { 19098, 10, -4 }, { 19707, 10, -4 }, { -21672, 10, -4 }, { 30631, 10, -4 }, { 26309, 10, -4 }, { -14929, 10, -4 }, { 9047, 10, -4 } }, z { { -12403, 10, -4 }, { 8093, 10, -4 }, { 8082, 10, -4 }, { -3175, 10, -4 }, { -3034, 10, -4 }, { 15223, 10, -4 }, { 5196, 10, -4 }, { 5867, 10, -4 }, { -1659, 10, -4 }, { 2795, 10, -4 }, { 2981, 10, -4 }, { 24, 10, -3 }, { -6244, 10, -4 }, { 3573, 10, -4 }, { -5696, 10, -4 }, { -8436, 10, -4 }, { -11405, 10, -4 }, { 22807, 10, -4 }, { 20687, 10, -4 }, { 3606, 10, -4 }, { 13223, 10, -4 }, { 74, 10, -2 }, { 2478, 10, -4 }, { 614, 10, -3 }, { -7995, 10, -4 }, { -12883, 10, -4 }, { -18158, 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 "0001765800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 41225, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35675, 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 { "10498660 4 17894342285131851549", "10618630 7 11455891360344168808", "12173636 292 18410289224640862399", "12363563 72 15626227892623562690", "12382932 28 8070023384876099840", "13764800 53 17313115192976862344", "14250199 8 18336271240263049436", "14289901 80 14923947829698441249", "15775835 57 17967817128393915020", "16752209 62 18271231751688155659", "16945 1 18341045302270024259", "1813 80 13326578479500836256", "18186145 218 18334571326255528245", "19862831 5 18410855451707155712", "19868273 293 18411419509825475482", "200 152 16415765219387203086", "20645476 183 18333726909968565683", "20671657 53 16056881316972227282", "20871999 31 18343867735728257253", "21524375 3 18114177497612486578", "22646028 28 13254802334675076620", "22802520 49 18130227159047761746", "231179 274 16950279603170087068", "23402539 116 18272365330896517548", "23402655 69 18408048411881170828", "23557571 272 17984406697267647386", "23559900 14 18059853936105437834", "25 1 17894639119465286050", "2637199 183 18262247611875476066", "2748010 2 17836908363742746075", "2838139 119 16517060983897510965", "3082319 5 18341898493586979646", "4028521 119 18259702315413778396", "474 4 17458632271690529524", "5161694 15 18130514050268330940", "5262128 65 17988658414406766284", "74978 22 18409451397123355770", "7832392 63 18335144185125983692", "93112 12 18412268354514208438", "9709674 26 18272940422822822198", "9981440 41 17683523206361300616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32406, 10, -2 }, { 776, 10, -2 }, { 194, 10, -2 }, { 111, 10, -2 }, { 179, 10, -2 }, { 11, 10, -2 }, { 6, 10, -2 }, { 162, 10, -2 }, { -356, 10, -2 }, { -51, 10, -2 }, { 6, 10, -2 }, { 16, 10, -2 }, { -5, 10, -2 }, { -49, 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 { 719451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1723, 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, 3, 6, 9, 8, 5, 10, 7, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 -0.57", "10 0.04", "11 -0.15", "12 -0.15", "13 0.87", "14 0.44", "15 -0.15", "16 -0.15", "17 -0.15", "2 0.05", "20 0.15", "21 0.4", "22 0.15", "23 0.15", "24 0.06", "25 0.15", "26 0.15", "27 0.15", "3 -0.53", "4 -0.57", "5 -0.66", "6 0.4", "7 -0.07", "8 -0.14", "9 0.14" } }, { 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 { 2, 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 { "7", "1 1 acceptor", "1 3 donor", "1 5 donor", "3 2 4 10 cation", "5 2 4 7 9 10 rings", "6 3 5 7 9 13 14 rings", "6 8 11 12 15 16 17 rings" } } }, count { heavy-atom 17, 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 3 } }