PC-Compounds ::= { { id { id cid 53440764 }, 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 }, element { o, o, o, o, o, n, n, 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 }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 12, 32, 6, 6, 7, 7, 14, 16, 9, 10, 11, 19, 12, 13, 17, 20, 21, 22, 23, 24, 14, 16, 25, 15, 16, 18, 26, 27, 28, 29, 30, 31 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, 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 }, conformers { { x { { 9207, 10, -4 }, { -2334, 10, -3 }, { -20639, 10, -4 }, { -12184, 10, -4 }, { -14892, 10, -4 }, { -18329, 10, -4 }, { -11392, 10, -4 }, { 27505, 10, -4 }, { 12549, 10, -4 }, { 35896, 10, -4 }, { 3202, 10, -3 }, { 4031, 10, -4 }, { 7357, 10, -4 }, { -9678, 10, -4 }, { -14867, 10, -4 }, { -6351, 10, -4 }, { 32702, 10, -4 }, { -29594, 10, -4 }, { 29888, 10, -4 }, { 46533, 10, -4 }, { 34555, 10, -4 }, { 30882, 10, -4 }, { 2623, 10, -3 }, { 42582, 10, -4 }, { 13923, 10, -4 }, { 22496, 10, -4 }, { 39521, 10, -4 }, { 33875, 10, -4 }, { -32898, 10, -4 }, { -35121, 10, -4 }, { -32698, 10, -4 }, { 2231, 10, -4 } }, y { { 24884, 10, -4 }, { 2626, 10, -3 }, { 26613, 10, -4 }, { -32311, 10, -4 }, { -32656, 10, -4 }, { 21661, 10, -4 }, { -26834, 10, -4 }, { 313, 10, -3 }, { 1268, 10, -4 }, { -282, 10, -3 }, { -2826, 10, -4 }, { 12279, 10, -4 }, { -11649, 10, -4 }, { 10372, 10, -4 }, { -2547, 10, -4 }, { -13558, 10, -4 }, { 3359, 10, -4 }, { -4625, 10, -4 }, { 13828, 10, -4 }, { -1139, 10, -4 }, { -13684, 10, -4 }, { -13717, 10, -4 }, { 1366, 10, -4 }, { -57, 10, -3 }, { -20293, 10, -4 }, { 1054, 10, -4 }, { -58, 10, -3 }, { 14239, 10, -4 }, { 31, 10, -4 }, { -177, 10, -4 }, { -1509, 10, -3 }, { 31582, 10, -4 } }, z { { -2945, 10, -4 }, { -9981, 10, -4 }, { 11801, 10, -4 }, { 11695, 10, -4 }, { -10088, 10, -4 }, { 534, 10, -4 }, { 446, 10, -4 }, { -4879, 10, -4 }, { -2982, 10, -4 }, { 6612, 10, -4 }, { -18271, 10, -4 }, { -2095, 10, -4 }, { -213, 10, -3 }, { -357, 10, -4 }, { 494, 10, -4 }, { -391, 10, -4 }, { 20172, 10, -4 }, { 2365, 10, -4 }, { -5326, 10, -4 }, { 45, 10, -2 }, { 7256, 10, -4 }, { -18558, 10, -4 }, { -26577, 10, -4 }, { -20111, 10, -4 }, { -2808, 10, -4 }, { 23368, 10, -4 }, { 27777, 10, -4 }, { 19897, 10, -4 }, { 11717, 10, -4 }, { -5985, 10, -4 }, { 2872, 10, -4 }, { -2162, 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 "032F70FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 592744, 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 { 50909, 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 { "12500047 106 18339633439799657130", "12553582 1 17977110381150895958", "13083527 12 16903247164010372170", "13140716 1 18194405725728128539", "13538477 17 18114183085691862574", "14022347 108 18118705415271080523", "14178342 30 18196374706441182865", "14817 1 14215158306113551810", "15309172 13 18192443973588127048", "15669948 3 18335145327555428222", "16752209 62 18334852801358774511", "16945 1 18410296942607461278", "19049666 15 17916873417753182058", "19591789 44 18050870835221494175", "20510252 161 18343585126891074624", "20645476 183 17823718407344011110", "20645477 70 16611106984735277215", "20711985 344 18337403750040119150", "21524375 3 18195245507830216327", "21731228 192 18266739069572291826", "22112679 90 18051980508472698331", "23184049 29 18265329702061348016", "232386 152 18188482592687035426", "2334 1 17762343908514925423", "23388829 49 17191212549306226494", "23402539 116 18341877611303175007", "23419403 2 17043394132942989429", "23493267 7 17099775667834673728", "23557571 272 18198060477067734390", "23559900 14 18199762341417767558", "23598291 2 17241056401091510052", "23598294 1 18261689094470923936", "257057 1 17907843351612723599", "2748010 2 18194693561604080495", "3071541 236 18335972108401101490", "458136 41 17690870881048487169", "58807428 26 18048589331287097506", "6338986 31 17908689971435005550", "7364860 26 17045151247076609767", "77492 1 17603309232925017684", "81228 2 18339646736369721427", "84936 182 17407382646892228337", "88987 49 18409729556601650292" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33112, 10, -2 }, { 489, 10, -2 }, { 337, 10, -2 }, { 131, 10, -2 }, { 333, 10, -2 }, { 93, 10, -2 }, { -19, 10, -2 }, { -45, 10, -2 }, { -54, 10, -2 }, { -359, 10, -2 }, { -5, 10, -2 }, { 12, 10, -1 }, { 5, 10, -2 }, { 15, 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 { 688276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1908, 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 "2012.02.08" }, value ivec { 1, 8, 9, 11, 5, 10, 6, 4, 7, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "12 0.08", "13 -0.15", "14 0.13", "15 -0.14", "16 0.13", "18 0.14", "2 -0.52", "25 0.15", "3 -0.52", "32 0.45", "4 -0.52", "5 -0.52", "6 0.91", "7 0.91", "8 0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "10", "1 1 donor", "1 11 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 9 12 13 14 15 16 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 9 } } }