PC-Compounds ::= { { id { id cid 436210 }, 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 }, element { 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 6, 7, 25, 3, 4, 8, 14, 5, 15, 16, 6, 17, 18, 7, 19, 20, 21, 22, 23, 24, 9, 10, 11, 26, 12, 27, 13, 28, 13, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 8, below 14, 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 }, conformers { { x { { 35831, 10, -4 }, { 473, 10, -3 }, { 10071, 10, -4 }, { 11275, 10, -4 }, { 25083, 10, -4 }, { 24626, 10, -4 }, { 34044, 10, -4 }, { -10451, 10, -4 }, { -16235, 10, -4 }, { -18402, 10, -4 }, { -30125, 10, -4 }, { -32293, 10, -4 }, { -38154, 10, -4 }, { 6916, 10, -4 }, { 49, 10, -2 }, { 7334, 10, -4 }, { 4739, 10, -4 }, { 12597, 10, -4 }, { 27882, 10, -4 }, { 27115, 10, -4 }, { 2736, 10, -3 }, { 23427, 10, -4 }, { 30646, 10, -4 }, { 4396, 10, -3 }, { 44171, 10, -4 }, { -10255, 10, -4 }, { -13958, 10, -4 }, { -34692, 10, -4 }, { -38546, 10, -4 }, { -48969, 10, -4 } }, y { { 6663, 10, -4 }, { -117, 10, -3 }, { -12562, 10, -4 }, { 12486, 10, -4 }, { -12771, 10, -4 }, { 14322, 10, -4 }, { -7821, 10, -4 }, { -485, 10, -4 }, { 752, 10, -3 }, { -7866, 10, -4 }, { 815, 10, -3 }, { -7237, 10, -4 }, { 772, 10, -4 }, { -3723, 10, -4 }, { -12626, 10, -4 }, { -2209, 10, -3 }, { 2053, 10, -3 }, { 14186, 10, -4 }, { -23099, 10, -4 }, { -7, 10, -1 }, { 24918, 10, -4 }, { 12265, 10, -4 }, { -1129, 10, -3 }, { -12254, 10, -4 }, { 9073, 10, -4 }, { 13221, 10, -4 }, { -1416, 10, -3 }, { 14348, 10, -4 }, { -1299, 10, -3 }, { 1252, 10, -4 } }, z { { 1805, 10, -4 }, { 2595, 10, -4 }, { -625, 10, -3 }, { -144, 10, -4 }, { -9077, 10, -4 }, { 7136, 10, -4 }, { 2219, 10, -4 }, { 1386, 10, -4 }, { -8411, 10, -4 }, { 10089, 10, -4 }, { -9514, 10, -4 }, { 8985, 10, -4 }, { -817, 10, -4 }, { 13064, 10, -4 }, { -15944, 10, -4 }, { -1503, 10, -4 }, { 3502, 10, -4 }, { -10906, 10, -4 }, { -11532, 10, -4 }, { -18199, 10, -4 }, { 6388, 10, -4 }, { 17845, 10, -4 }, { 12045, 10, -4 }, { 681, 10, -4 }, { 7167, 10, -4 }, { -15453, 10, -4 }, { 1775, 10, -3 }, { -17176, 10, -4 }, { 1575, 10, -3 }, { -1685, 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 "0006A7F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 304001, 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 { 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 { "10219947 1 18202001023435693134", "10465860 250 18187638056024294546", "10608611 8 18335134293484089117", "11471102 20 18272368668043765556", "11578080 2 14564196562843484671", "11615757 297 17846782922541185515", "12236239 1 16486973990153010815", "124424 183 18187638077240674522", "12932764 1 18260269637670391107", "13296908 3 18334579031384665730", "13581323 91 16805320002748255689", "14144814 61 17489871531064484466", "14251717 144 18131628971943515254", "15219456 202 18408885144007787313", "15309172 13 18131634495181858535", "15653759 3 18040435498899638985", "15775835 57 17703224117540518372", "16945 1 18060421304957662238", "17844478 74 18334581239235291141", "18175812 5 18334575762983027983", "18186145 218 18335987471509681739", "190213 19 16415480449843489791", "19049666 15 18190458251372043325", "19422 9 16343706508325599031", "200 152 17917422138559001615", "20201158 50 18410013208488619275", "20279233 1 18334576841083259019", "204376 136 17987228027367788832", "20606313 2 18343580733471618932", "20645464 45 18260546732175728379", "20645477 70 18200589202997569718", "20715346 28 18335702766633129449", "21639500 275 17917137403296243256", "21730867 7 18342460356739647246", "23402539 116 18040703788838506023", "23557571 272 18040435481952067021", "23559900 14 17968093067521998774", "3248919 1 16917353636111666351", "474 4 16628815487288855440", "53812653 166 18187081724130199091", "57812782 119 18333729121828633083", "581208 293 18060134345286648030", "6333449 129 18113897161234372359", "69090 78 18410569613460696047", "77492 1 16559031588480624797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26255, 10, -2 }, { 667, 10, -2 }, { 141, 10, -2 }, { 103, 10, -2 }, { 45, 10, -2 }, { 9, 10, -2 }, { 3, 10, -2 }, { -7, 10, -2 }, { -25, 10, -2 }, { -8, 10, -1 }, { 4, 10, -2 }, { 32, 10, -2 }, { -7, 10, -2 }, { 102, 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 { 540138, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 147, 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, 5, 13, 12, 7, 11, 6, 2, 4, 9, 8, 3, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.9", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "2 0.14", "25 0.36", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "6 0.27", "7 0.27", "8 -0.14", "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 { 24, 10, -1 } }, { 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 { "4", "1 1 cation", "1 1 donor", "6 8 9 10 11 12 13 rings", "7 1 2 3 4 5 6 7 rings" } } }, count { heavy-atom 13, 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 } } }