PC-Compounds ::= { { id { id cid 5733 }, 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 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 11, 15, 34, 15, 6, 7, 12, 8, 11, 9, 10, 9, 13, 21, 15, 22, 23, 14, 24, 25, 26, 27, 28, 29, 16, 17, 18, 30, 19, 31, 20, 32, 20, 33 }, order { single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -52575, 10, -4 }, { -11302, 10, -4 }, { 49555, 10, -4 }, { 28851, 10, -4 }, { 14463, 10, -4 }, { 5136, 10, -4 }, { 25904, 10, -4 }, { 10003, 10, -4 }, { 23413, 10, -4 }, { 38224, 10, -4 }, { -8522, 10, -4 }, { 12915, 10, -4 }, { 3099, 10, -4 }, { -19263, 10, -4 }, { 38232, 10, -4 }, { -16767, 10, -4 }, { -32062, 10, -4 }, { -27069, 10, -4 }, { -42364, 10, -4 }, { -39869, 10, -4 }, { 30502, 10, -4 }, { 39325, 10, -4 }, { 46968, 10, -4 }, { 19425, 10, -4 }, { 2575, 10, -4 }, { 15684, 10, -4 }, { -1048, 10, -4 }, { 9936, 10, -4 }, { -5097, 10, -4 }, { -6971, 10, -4 }, { -34312, 10, -4 }, { -24982, 10, -4 }, { -52289, 10, -4 }, { 49299, 10, -4 } }, y { { -24284, 10, -4 }, { 24248, 10, -4 }, { -22953, 10, -4 }, { -21581, 10, -4 }, { 5116, 10, -4 }, { 12012, 10, -4 }, { 491, 10, -3 }, { 1639, 10, -3 }, { 11853, 10, -4 }, { -188, 10, -3 }, { 14234, 10, -4 }, { -1077, 10, -4 }, { 24287, 10, -4 }, { 4843, 10, -4 }, { -16297, 10, -4 }, { -6492, 10, -4 }, { 717, 10, -3 }, { -15497, 10, -4 }, { -1835, 10, -4 }, { -13168, 10, -4 }, { 13455, 10, -4 }, { -1666, 10, -4 }, { 3067, 10, -4 }, { 4129, 10, -4 }, { -371, 10, -4 }, { -11619, 10, -4 }, { 33494, 10, -4 }, { 2711, 10, -3 }, { 18518, 10, -4 }, { -8727, 10, -4 }, { 15906, 10, -4 }, { -24291, 10, -4 }, { 103, 10, -4 }, { -32322, 10, -4 } }, z { { -5709, 10, -4 }, { 12658, 10, -4 }, { 3163, 10, -4 }, { -6068, 10, -4 }, { 7447, 10, -4 }, { 641, 10, -4 }, { -97, 10, -4 }, { -1116, 10, -3 }, { -11729, 10, -4 }, { 4424, 10, -4 }, { 5849, 10, -4 }, { 20442, 10, -4 }, { -21558, 10, -4 }, { 3028, 10, -4 }, { -23, 10, -3 }, { -471, 10, -3 }, { 806, 10, -3 }, { -7418, 10, -4 }, { 5354, 10, -4 }, { -2386, 10, -4 }, { -19742, 10, -4 }, { 15307, 10, -4 }, { 38, 10, -4 }, { 27514, 10, -4 }, { 23861, 10, -4 }, { 19649, 10, -4 }, { -17325, 10, -4 }, { -29632, 10, -4 }, { -25964, 10, -4 }, { -8822, 10, -4 }, { 14121, 10, -4 }, { -13457, 10, -4 }, { 9343, 10, -4 }, { 269, 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 "0000166500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 466162, 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 { 35579, 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 { "10042902 136 18342750589360949126", "10062212 137 18343586257121516455", "10618630 7 18413671305127779090", "11578080 2 18263622070130848461", "11796584 16 18059303075582933079", "12403259 327 17131830975695894923", "12633257 1 15841547526407246647", "12892183 10 17560795528846329706", "13009979 54 18341063946701969872", "13149001 5 16806470143640551256", "13533116 47 18268989968081576631", "13583140 156 17273959273667999992", "14576447 43 18336834194558534204", "15342816 4 18129674126263660141", "16752209 62 18270958055424810075", "1813 80 18186799175633126068", "18186145 218 16588024653859959177", "19141452 34 18122066399121063840", "193927 3 18335146405344624499", "19422 9 18409737295884823721", "19784866 135 18201435835688415995", "20281475 54 18341897419824251625", "20291156 8 18409729551642070603", "20388580 30 18261673765495176759", "20602899 9 17617077127996288085", "20645477 70 17896595266420070127", "20671657 53 17749099002404903565", "20693207 138 16082233946332573297", "21069387 34 18187933914587951417", "2255824 54 18046352108402978317", "22620623 9 17677887916541025596", "22646028 28 18411138060660779579", "23402539 116 17241897480558707050", "23503958 8 18202003218232735555", "23559900 14 18273206487446526744", "23598291 2 18187654604364883669", "2838139 119 10342922251637495334", "3060560 45 16733534048027411915", "449060 23 18334012757406028400", "463206 1 18199181970275809015", "465052 167 18126010605793169511", "5104073 3 17846224418659930451", "6992083 37 18193575366847954984", "9981440 41 17326337030686707753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39087, 10, -2 }, { 899, 10, -2 }, { 267, 10, -2 }, { 145, 10, -2 }, { 392, 10, -2 }, { 34, 10, -2 }, { 0, 10, 0 }, { 848, 10, -2 }, { -41, 10, -2 }, { -86, 10, -2 }, { -79, 10, -2 }, { -26, 10, -2 }, { -74, 10, -2 }, { -128, 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 { 832926, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2211, 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 { 3, 21, 33, 17, 12, 18, 7, 29, 34, 27, 23, 28, 15, 19, 40, 10, 36, 1, 20, 4, 30, 31, 14, 26, 25, 16, 8, 13, 32, 38, 2, 22, 11, 24, 37, 39, 5, 35, 6, 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 { "26", "1 -0.18", "10 0.24", "11 0.57", "12 0.26", "13 0.18", "14 0.09", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.18", "21 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.57", "5 0.05", "6 -0.24", "7 -0.33", "8 -0.18", "9 -0.15" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 3 4 15 anion", "5 5 6 7 8 9 rings", "6 14 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 1 } } }