PC-Compounds ::= { { id { id cid 661303 }, 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 }, element { br, o, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 19, 13, 5, 6, 10, 12, 15, 33, 7, 21, 22, 8, 23, 24, 9, 25, 26, 9, 27, 28, 29, 30, 11, 31, 32, 12, 13, 16, 14, 15, 17, 18, 34, 35, 36, 19, 37, 20, 38, 20, 39 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 47849, 10, -4 }, { -2745, 10, -4 }, { -26046, 10, -4 }, { 15072, 10, -4 }, { -25618, 10, -4 }, { -39886, 10, -4 }, { -3229, 10, -3 }, { -47025, 10, -4 }, { -4661, 10, -3 }, { -19216, 10, -4 }, { -4804, 10, -4 }, { 1829, 10, -4 }, { 2656, 10, -4 }, { 16883, 10, -4 }, { 22694, 10, -4 }, { -4436, 10, -4 }, { 24323, 10, -4 }, { 3611, 10, -3 }, { 37686, 10, -4 }, { 43572, 10, -4 }, { -15363, 10, -4 }, { -30598, 10, -4 }, { -45508, 10, -4 }, { -39929, 10, -4 }, { -265, 10, -2 }, { -32259, 10, -4 }, { -57438, 10, -4 }, { -42276, 10, -4 }, { -52809, 10, -4 }, { -5084, 10, -3 }, { -24624, 10, -4 }, { -19445, 10, -4 }, { 19406, 10, -4 }, { -12801, 10, -4 }, { -7946, 10, -4 }, { 2855, 10, -4 }, { 1976, 10, -3 }, { 40847, 10, -4 }, { 53979, 10, -4 } }, y { { -29727, 10, -4 }, { -11512, 10, -4 }, { -778, 10, -4 }, { 21304, 10, -4 }, { -1094, 10, -4 }, { -1245, 10, -4 }, { -13735, 10, -4 }, { -13888, 10, -4 }, { -15061, 10, -4 }, { 11125, 10, -4 }, { 11465, 10, -4 }, { 21998, 10, -4 }, { -1525, 10, -4 }, { -1942, 10, -4 }, { 9663, 10, -4 }, { 35577, 10, -4 }, { -13708, 10, -4 }, { 9345, 10, -4 }, { -13879, 10, -4 }, { -2383, 10, -4 }, { -1116, 10, -4 }, { 7744, 10, -4 }, { 7605, 10, -4 }, { -1269, 10, -4 }, { -22548, 10, -4 }, { -13516, 10, -4 }, { -13786, 10, -4 }, { -22711, 10, -4 }, { -7183, 10, -4 }, { -24662, 10, -4 }, { 20081, 10, -4 }, { 11084, 10, -4 }, { 29598, 10, -4 }, { 37428, 10, -4 }, { 36687, 10, -4 }, { 4352, 10, -3 }, { -22689, 10, -4 }, { 18223, 10, -4 }, { -2378, 10, -4 } }, z { { 1572, 10, -4 }, { 11314, 10, -4 }, { 426, 10, -3 }, { -3975, 10, -4 }, { -10428, 10, -4 }, { 9182, 10, -4 }, { -15872, 10, -4 }, { 4378, 10, -4 }, { -10816, 10, -4 }, { 9322, 10, -4 }, { 5148, 10, -4 }, { -14, 10, -3 }, { 669, 10, -3 }, { 2528, 10, -4 }, { -2739, 10, -4 }, { -2046, 10, -4 }, { 384, 10, -3 }, { -669, 10, -3 }, { -138, 10, -4 }, { -539, 10, -3 }, { -14271, 10, -4 }, { -14641, 10, -4 }, { 5918, 10, -4 }, { 2015, 10, -3 }, { -12829, 10, -4 }, { -26829, 10, -4 }, { 7794, 10, -4 }, { 8855, 10, -4 }, { -15267, 10, -4 }, { -13967, 10, -4 }, { 609, 10, -3 }, { 20298, 10, -4 }, { -7829, 10, -4 }, { 474, 10, -3 }, { -12356, 10, -4 }, { -58, 10, -4 }, { 7929, 10, -4 }, { -10809, 10, -4 }, { -8532, 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 "000A173700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 448818, 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 { 40618, 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 { "10062212 137 18339925904896103875", "11045515 52 18186801365977322173", "11578080 2 17988060236926278065", "12236239 1 18130796693760930753", "12403259 226 18339357453833719224", "12422481 6 17630622127934793815", "12553582 1 18412259549451586375", "12633257 1 14907891730297151807", "13583140 156 15266210320626914338", "13911987 19 17826817011758888172", "14251764 38 9365979241019542135", "14576447 43 18341331188426138982", "14767858 380 18262817262801007524", "15196674 1 18335989666559879400", "15342816 4 18272097114568109716", "15375462 189 18201161047970503521", "17349148 13 18113897139880875042", "17357779 13 17967527982405381405", "17492 89 18266179427118981346", "1813 80 18271535251019874669", "18186145 218 17313103046782994603", "19141452 34 18056202371177780497", "200 152 18335139774004413298", "20281475 54 18272088266756118506", "20291156 8 18343020008152975525", "20645477 70 18187367687315975200", "20671657 53 18411699915460889429", "21267235 1 18337968821881425482", "21478907 32 18337391517825294128", "21634736 98 18126561464764351495", "221357 26 18261102002996702125", "221490 88 18046354290562589907", "2255824 54 18124596650291660045", "22646028 28 18272933847101154767", "22950370 63 18411706491045315483", "23402539 116 18409449146412909986", "235170 7 16660642951156404718", "23559900 14 18188216515442413576", "23598288 3 18196370325336917117", "23622692 118 18337388215665499438", "2748010 2 17757852382542095792", "314194 84 18340772636440406283", "3323516 105 18115304621959333835", "46194498 28 17386565915824229823", "465052 167 18200600336339011679", "5104073 3 18271812289253086602", "5281201 14 17530965791053482014", "57100710 210 18269834220917091910", "602551 16 16271927163701770655", "7164475 11 18335985255781642228", "76465 3 18340483374988447286", "7808743 9 9510871783826311054", "7970288 3 18411417297818052595", "9709674 26 18263094244957121754", "9981440 41 16973914992836869785" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4017, 10, -1 }, { 971, 10, -2 }, { 304, 10, -2 }, { 111, 10, -2 }, { 4, 10, -1 }, { 145, 10, -2 }, { 16, 10, -2 }, { -868, 10, -2 }, { 125, 10, -2 }, { -129, 10, -2 }, { 29, 10, -2 }, { 93, 10, -2 }, { -28, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 84435, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2308, 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, 5, 10, 11, 8, 12, 1, 3, 6, 4, 9, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.11", "10 0.41", "11 -0.12", "12 -0.04", "13 0.47", "14 0.09", "15 0.1", "16 0.14", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.57", "20 -0.15", "3 -0.81", "33 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "5 0.27", "6 0.27" } }, { 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 { 32, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 14 15 17 18 19 20 rings", "6 3 5 6 7 8 9 rings", "6 4 11 12 13 14 15 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 9 } } }