PC-Compounds ::= { { id { id cid 4619062 }, 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, 36, 37, 38, 39, 40 }, element { cl, o, o, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 12, 13, 10, 11, 12, 14, 15, 18, 13, 33, 34, 8, 9, 13, 23, 10, 24, 25, 11, 26, 27, 28, 29, 30, 31, 14, 16, 17, 19, 17, 32, 20, 35, 36, 37, 21, 38, 22, 39, 22, 40 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -63246, 10, -4 }, { 7016, 10, -4 }, { 53677, 10, -4 }, { 17141, 10, -4 }, { -13628, 10, -4 }, { 48972, 10, -4 }, { 39162, 10, -4 }, { 39296, 10, -4 }, { 24966, 10, -4 }, { 30618, 10, -4 }, { 16694, 10, -4 }, { 5976, 10, -4 }, { 47926, 10, -4 }, { -7191, 10, -4 }, { -2584, 10, -3 }, { -15271, 10, -4 }, { -27127, 10, -4 }, { -8372, 10, -4 }, { -35746, 10, -4 }, { -38865, 10, -4 }, { -47301, 10, -4 }, { -48858, 10, -4 }, { 43632, 10, -4 }, { 35345, 10, -4 }, { 49501, 10, -4 }, { 24846, 10, -4 }, { 19931, 10, -4 }, { 34744, 10, -4 }, { 30298, 10, -4 }, { 6467, 10, -4 }, { 20682, 10, -4 }, { -12949, 10, -4 }, { 54629, 10, -4 }, { 44606, 10, -4 }, { -16027, 10, -4 }, { 544, 10, -4 }, { -5884, 10, -4 }, { -34598, 10, -4 }, { -40067, 10, -4 }, { -55107, 10, -4 } }, y { { 17098, 10, -4 }, { -28334, 10, -4 }, { 7038, 10, -4 }, { -7625, 10, -4 }, { -8308, 10, -4 }, { 26536, 10, -4 }, { 5916, 10, -4 }, { -9173, 10, -4 }, { 11692, 10, -4 }, { -13134, 10, -4 }, { 6997, 10, -4 }, { -16165, 10, -4 }, { 13006, 10, -4 }, { -10074, 10, -4 }, { -2295, 10, -4 }, { -5169, 10, -4 }, { -205, 10, -4 }, { -12185, 10, -4 }, { 1415, 10, -4 }, { 5884, 10, -4 }, { 7438, 10, -4 }, { 9648, 10, -4 }, { 7688, 10, -4 }, { -14221, 10, -4 }, { -12926, 10, -4 }, { 22631, 10, -4 }, { 8266, 10, -4 }, { -9393, 10, -4 }, { -24049, 10, -4 }, { 10675, 10, -4 }, { 11163, 10, -4 }, { -5127, 10, -4 }, { 32354, 10, -4 }, { 31193, 10, -4 }, { -17918, 10, -4 }, { -18375, 10, -4 }, { -3078, 10, -4 }, { -259, 10, -4 }, { 7601, 10, -4 }, { 10392, 10, -4 } }, z { { -9135, 10, -4 }, { -6691, 10, -4 }, { -10263, 10, -4 }, { -4501, 10, -4 }, { 8351, 10, -4 }, { 1011, 10, -4 }, { 8718, 10, -4 }, { 605, 10, -3 }, { 8667, 10, -4 }, { -5891, 10, -4 }, { -3295, 10, -4 }, { -5055, 10, -4 }, { -1194, 10, -4 }, { -3585, 10, -4 }, { 6292, 10, -4 }, { -13562, 10, -4 }, { -7456, 10, -4 }, { 21278, 10, -4 }, { 15455, 10, -4 }, { -12321, 10, -4 }, { 10398, 10, -4 }, { -3272, 10, -4 }, { 18594, 10, -4 }, { 1497, 10, -3 }, { 4643, 10, -4 }, { 905, 10, -3 }, { 1781, 10, -3 }, { -1532, 10, -3 }, { -6657, 10, -4 }, { -226, 10, -3 }, { -12619, 10, -4 }, { -24129, 10, -4 }, { -5081, 10, -4 }, { 8898, 10, -4 }, { 26573, 10, -4 }, { 20123, 10, -4 }, { 26787, 10, -4 }, { 26112, 10, -4 }, { -22985, 10, -4 }, { 17377, 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 "00467B3600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 489321, 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 { 35612, 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 17988082309152770136", "10670039 82 17203336572026407200", "11089746 13 17632573873249394840", "11796584 16 12175631646048288068", "12236239 1 17131547245861483687", "12403259 415 18261404329628476691", "12596602 18 15863792806847683280", "12633257 1 16588301765144563740", "12839892 36 15502384413519676443", "12892183 10 16515394158202226458", "13544653 18 9367349249159164211", "13675066 3 17240763960472689019", "1420 369 10953729002745110928", "14251764 38 18194399987831837921", "14341114 328 16009035020501742564", "14528608 73 17989200447753002477", "14848178 96 18059008509963051552", "15183329 4 17060348396638759716", "15188451 53 15285929129990072321", "15238133 3 17458351853244242340", "15342168 16 18412825810866822412", "17870717 6 13830134996870691789", "17980427 23 17386010611044854015", "1813 80 17126776323312521246", "19862831 5 16487257681322452770", "20157964 124 18341047424490147013", "204376 136 18413389843126115463", "20600515 1 16733278888858701623", "20612939 158 18130227055894823422", "20871999 31 14979955870144501755", "21033648 29 18187076278127914232", "21033650 10 14979691978321095075", "21120745 212 16962408577955950270", "21637258 2 8646481908740564013", "23366157 5 16484742944154531639", "23559900 14 17241904085580722111", "2838139 119 18412537687429021453", "2916195 48 18186800283898491393", "351380 3 11963391821290195728", "4259306 186 10015869777470593408", "465052 167 7853562548333726745", "474 4 18272368672101459971", "5104073 3 18263353841401984722", "56616090 284 13758076294461942471", "57724786 102 18408893936133351076", "58807428 26 15647052625710681923", "59682541 35 7925626667249774372", "59682541 52 16988288568701087972" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42794, 10, -2 }, { 1263, 10, -2 }, { 2, 10, 0 }, { 145, 10, -2 }, { 242, 10, -2 }, { 3, 10, -2 }, { 44, 10, -2 }, { -925, 10, -2 }, { -111, 10, -2 }, { -171, 10, -2 }, { -21, 10, -2 }, { 95, 10, -2 }, { 26, 10, -2 }, { 75, 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 { 915612, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2397, 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, 31, 19, 23, 35, 25, 33, 37, 40, 15, 49, 29, 50, 13, 34, 5, 45, 41, 32, 1, 55, 38, 58, 48, 53, 7, 27, 14, 47, 57, 28, 26, 43, 22, 6, 36, 52, 46, 24, 30, 20, 42, 54, 11, 18, 3, 39, 10, 8, 16, 21, 44, 56, 17, 12, 4, 51, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.18", "10 0.3", "11 0.3", "12 0.71", "13 0.57", "14 -0.24", "15 -0.15", "16 -0.15", "18 0.26", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.18", "3 -0.57", "32 0.15", "33 0.37", "34 0.37", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "5 0.05", "6 -0.8", "7 0.06" } }, { 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 { 42, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "5 5 14 15 16 17 rings", "6 15 17 19 20 21 22 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 22, 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 } } }