PC-Compound ::= { id { id cid 69135975 }, 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 { o, o, o, o, 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, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 12, 15, 8, 16, 30, 16, 6, 8, 17, 18, 10, 19, 20, 8, 9, 11, 12, 21, 22, 23, 24, 13, 25, 14, 14, 27, 26, 16, 28, 29 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, 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, 28, 29, 30 }, conformers { { x { { 23552, 10, -4 }, { -24101, 10, -4 }, { 56533, 10, -4 }, { 44328, 10, -4 }, { -38157, 10, -4 }, { -49872, 10, -4 }, { -1243, 10, -3 }, { -24876, 10, -4 }, { -105, 10, -4 }, { -63092, 10, -4 }, { -13127, 10, -4 }, { 11524, 10, -4 }, { -1497, 10, -4 }, { 10828, 10, -4 }, { 35033, 10, -4 }, { 45458, 10, -4 }, { -39841, 10, -4 }, { -37631, 10, -4 }, { -48358, 10, -4 }, { -5034, 10, -3 }, { 633, 10, -4 }, { -65058, 10, -4 }, { -63075, 10, -4 }, { -71325, 10, -4 }, { -22489, 10, -4 }, { 19602, 10, -4 }, { -2047, 10, -4 }, { 39198, 10, -4 }, { 32628, 10, -4 }, { 63515, 10, -4 } }, y { { 2219, 10, -4 }, { 18259, 10, -4 }, { 865, 10, -4 }, { 18579, 10, -4 }, { -821, 10, -4 }, { 9, 10, -1 }, { -2109, 10, -4 }, { 6127, 10, -4 }, { 3979, 10, -4 }, { 1856, 10, -4 }, { -15893, 10, -4 }, { -3715, 10, -4 }, { -23589, 10, -4 }, { -17501, 10, -4 }, { -386, 10, -3 }, { 6603, 10, -4 }, { -8199, 10, -4 }, { -5898, 10, -4 }, { 16458, 10, -4 }, { 14475, 10, -4 }, { 14708, 10, -4 }, { -5409, 10, -4 }, { -3445, 10, -4 }, { 9067, 10, -4 }, { -21058, 10, -4 }, { -23885, 10, -4 }, { -34331, 10, -4 }, { -11168, 10, -4 }, { -8487, 10, -4 }, { 7481, 10, -4 } }, z { { 6185, 10, -4 }, { 2587, 10, -4 }, { -7866, 10, -4 }, { -379, 10, -4 }, { -1807, 10, -4 }, { -2014, 10, -4 }, { 1164, 10, -4 }, { 795, 10, -4 }, { 3528, 10, -4 }, { -4307, 10, -4 }, { -856, 10, -4 }, { 3874, 10, -4 }, { -512, 10, -4 }, { 1855, 10, -4 }, { 279, 10, -4 }, { -2526, 10, -4 }, { 6119, 10, -4 }, { -11503, 10, -4 }, { -9909, 10, -4 }, { 7476, 10, -4 }, { 5122, 10, -4 }, { 3642, 10, -4 }, { -13885, 10, -4 }, { -443, 10, -3 }, { -2706, 10, -4 }, { 2313, 10, -4 }, { -2023, 10, -4 }, { 7289, 10, -4 }, { -9373, 10, -4 }, { -9797, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041EEE6700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 36058, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35584, 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 { "11796584 16 13470683750486961661", "12815109 37 8862940576139758292", "13533116 47 16805592617123110960", "14528608 73 18412539912343016805", "14911166 2 18202563986110453664", "15501527 24 18273207608675077173", "17834072 8 18412552003113623302", "1813 80 12463298033138442400", "187816 3 17775287161812622427", "200 152 11240002243566524610", "204376 136 18408323285150392483", "20602899 9 16272211911422871183", "20645477 56 18339078297991466856", "20871999 31 18199743816073962454", "21524375 3 18409446968785506122", "21637258 2 14117508823167408725", "22218785 32 18131071532739102766", "22224240 67 13695591083221132992", "22620623 9 16915927660089154447", "23253445 4 12685098107183915326", "23402539 116 18342452673011532567", "23402655 69 18272363123699863949", "23536379 177 15051736378198104579", "23559900 14 18202284745503291016", "26918003 58 11743835871825372700", "293599 30 18409448093892662847", "3071541 37 18338515240152549866", "3472631 163 18189626097749357556", "3545911 37 18260551121120699342", "366044 4 18410572890161968907", "3759504 43 18187083991968422675", "4340502 62 16805324375352167227", "474 4 17749115504022611348", "474229 33 18410012143864335051", "4990 188 17632579331451078039", "5207 217 18334573573203945039", "5486654 2 18412823591054649159", "57003041 33 18335136475817728677", "58051976 378 18413110541576449231", "59755656 520 17749384884145245459", "69474 34 12252190692108703774", "81539 233 18188485779152147779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3058, 10, -1 }, { 1194, 10, -2 }, { 181, 10, -2 }, { 69, 10, -2 }, { 193, 10, -2 }, { 62, 10, -2 }, { -1, 10, -2 }, { -565, 10, -2 }, { -282, 10, -2 }, { -41, 10, -2 }, { 2, 10, -2 }, { -12, 10, -2 }, { 0, 10, 0 }, { -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 { 624122, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1767, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 83, 76, 118, 70, 3, 28, 74, 58, 38, 5, 110, 36, 33, 35, 109, 71, 97, 117, 103, 20, 24, 108, 56, 12, 107, 10, 57, 104, 120, 69, 62, 88, 53, 52, 77, 19, 47, 96, 94, 82, 1, 51, 50, 59, 27, 90, 30, 9, 49, 95, 80, 13, 18, 100, 85, 93, 14, 11, 45, 114, 40, 23, 92, 17, 8, 22, 32, 99, 4, 54, 89, 31, 98, 78, 42, 86, 75, 87, 7, 41, 101, 64, 91, 79, 48, 115, 60, 66, 43, 84, 29, 55, 44, 67, 119, 25, 34, 39, 65, 72, 16, 111, 81, 112, 113, 21, 121, 37, 46, 106, 105, 73, 63, 26, 116, 68, 15, 61, 102, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "19", "1 -0.36", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.34", "16 0.66", "2 -0.57", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.65", "30 0.5", "4 -0.57", "5 0.06", "7 0.09", "8 0.42", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 16 anion", "6 7 9 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 2 } }