PC-Compounds ::= { { id { id cid 203060 }, 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, 33, 34, 35 }, element { o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 6, 32, 14, 34, 16, 35, 5, 7, 19, 6, 9, 17, 8, 18, 10, 11, 20, 12, 13, 21, 22, 23, 24, 25, 26, 27, 28, 29, 14, 30, 15, 31, 16, 16, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 9, below 17, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, 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, 32, 33, 34, 35 }, conformers { { x { { -8454, 10, -4 }, { 40279, 10, -4 }, { 46233, 10, -4 }, { -30099, 10, -4 }, { -16865, 10, -4 }, { -599, 10, -3 }, { -40537, 10, -4 }, { 8029, 10, -4 }, { -15015, 10, -4 }, { -40082, 10, -4 }, { -54111, 10, -4 }, { 17749, 10, -4 }, { 1081, 10, -3 }, { 30669, 10, -4 }, { 23727, 10, -4 }, { 33657, 10, -4 }, { -16199, 10, -4 }, { -6477, 10, -4 }, { -30625, 10, -4 }, { -39746, 10, -4 }, { -4619, 10, -4 }, { -17501, 10, -4 }, { -20879, 10, -4 }, { -49289, 10, -4 }, { -39287, 10, -4 }, { -31885, 10, -4 }, { -54537, 10, -4 }, { -62147, 10, -4 }, { -56245, 10, -4 }, { 15405, 10, -4 }, { 3263, 10, -4 }, { -17536, 10, -4 }, { 25999, 10, -4 }, { 36402, 10, -4 }, { 5179, 10, -3 } }, y { { 4964, 10, -4 }, { 15814, 10, -4 }, { -11223, 10, -4 }, { 553, 10, -3 }, { 46, 10, -3 }, { 734, 10, -3 }, { -1388, 10, -4 }, { 2391, 10, -4 }, { 2964, 10, -4 }, { -16349, 10, -4 }, { 452, 10, -3 }, { 11478, 10, -4 }, { -11106, 10, -4 }, { 692, 10, -3 }, { -15664, 10, -4 }, { -6652, 10, -4 }, { -1025, 10, -3 }, { 18207, 10, -4 }, { 15558, 10, -4 }, { 144, 10, -4 }, { 1309, 10, -4 }, { 13275, 10, -4 }, { -3874, 10, -4 }, { -21186, 10, -4 }, { -1835, 10, -3 }, { -2145, 10, -3 }, { 15215, 10, -4 }, { -407, 10, -4 }, { 3319, 10, -4 }, { 22046, 10, -4 }, { -1826, 10, -3 }, { 7897, 10, -4 }, { -26244, 10, -4 }, { 24729, 10, -4 }, { -3643, 10, -4 } }, z { { -20688, 10, -4 }, { 623, 10, -3 }, { 3817, 10, -4 }, { -2087, 10, -4 }, { 1754, 10, -4 }, { -6801, 10, -4 }, { 5273, 10, -4 }, { -3945, 10, -4 }, { 16732, 10, -4 }, { 2296, 10, -4 }, { 1596, 10, -4 }, { -148, 10, -4 }, { -52, 10, -2 }, { 2479, 10, -4 }, { -2575, 10, -4 }, { 1266, 10, -4 }, { -327, 10, -4 }, { -5315, 10, -4 }, { -308, 10, -4 }, { 16081, 10, -4 }, { 19758, 10, -4 }, { 19509, 10, -4 }, { 22944, 10, -4 }, { 5773, 10, -4 }, { -8453, 10, -4 }, { 7449, 10, -4 }, { 395, 10, -3 }, { 718, 10, -3 }, { -9087, 10, -4 }, { 8, 10, -2 }, { -8318, 10, -4 }, { -22557, 10, -4 }, { -3567, 10, -4 }, { 6543, 10, -4 }, { 6338, 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 "0003193400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 310254, 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 { 40603, 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 13398363313193498987", "11370993 70 18412262831244794763", "12236239 1 17346595266118434332", "12251169 10 18273495658629753894", "12916748 109 11743839175077216343", "13538477 17 17060048289582072940", "13675066 3 17561076965426797194", "14252887 29 18114187427497441729", "14943859 89 13470685940703640583", "15219456 202 18261101950755766772", "15342168 16 18196087966114284780", "15375358 24 17821731662683403555", "15375462 478 17846781771521774105", "15848700 24 17240201049310876743", "16752209 62 15140948548484285405", "17834072 14 18334299803055730755", "18186145 218 14562817693989904103", "19050596 39 18202003230996220267", "19141452 34 18260551134865684607", "200 152 18201998824570738683", "20279233 1 17895202098897903035", "20645477 70 18342176627047921023", "22485316 2 18335138700405040083", "22854114 59 18412265059947342248", "23048698 100 18060423512359914448", "23402539 116 16588020191230527271", "23557571 272 17458624454364605037", "23559900 14 18411138047570045624", "26918003 58 18343301453254858283", "276578 36 15267066921446296430", "296302 2 18272937145857415257", "31174 14 18335414673660688780", "3286 77 18408886218002831936", "33824 294 18408041792877976042", "42 15 18409451375527147873", "474 4 17701806916194272848", "5104073 3 18412546535092956227", "5374978 207 17988926660767699905", "581208 293 18260270771594251234", "69090 78 18407759248828753603", "76465 3 17822280263225409874", "81228 2 17023753282000850085" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30668, 10, -2 }, { 95, 10, -1 }, { 144, 10, -2 }, { 111, 10, -2 }, { 514, 10, -2 }, { 33, 10, -2 }, { -17, 10, -2 }, { 8, 10, -1 }, { 195, 10, -2 }, { -79, 10, -2 }, { 5, 10, -2 }, { 36, 10, -2 }, { -18, 10, -2 }, { 27, 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 { 623573, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1803, 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 { 2, 46, 44, 36, 30, 32, 4, 8, 26, 24, 11, 41, 37, 3, 33, 40, 38, 20, 31, 19, 28, 21, 43, 5, 29, 6, 18, 42, 1, 14, 17, 35, 12, 45, 13, 23, 27, 7, 25, 22, 16, 15, 34, 48, 10, 9, 47, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.08", "19 0.36", "2 -0.53", "3 -0.53", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.45", "35 0.45", "4 -0.9", "5 0.27", "6 0.42", "7 0.27", "8 -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 { "8", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 7 10 11 hydrophobe", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }