PC-Compounds ::= { { id { id cid 7314659 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 7, 31, 8, 12, 7, 8, 9, 10, 14, 15, 12, 11, 13, 21, 11, 22, 23, 16, 17, 18, 24, 19, 25, 17, 26, 27, 20, 28, 20, 29, 30 }, order { single, single, single, double, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 6, lbottom 22, right 11, rtop 23, rbottom 8, parity opposite, type planar } }, 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 }, conformers { { x { { 35103, 10, -4 }, { 17443, 10, -4 }, { 2687, 10, -4 }, { 43015, 10, -4 }, { 16323, 10, -4 }, { -33303, 10, -4 }, { 2227, 10, -3 }, { 3266, 10, -4 }, { 21805, 10, -4 }, { -20827, 10, -4 }, { -8498, 10, -4 }, { 35079, 10, -4 }, { 29877, 10, -4 }, { -32995, 10, -4 }, { -45091, 10, -4 }, { 37445, 10, -4 }, { 34846, 10, -4 }, { -448, 10, -2 }, { -56896, 10, -4 }, { -5675, 10, -3 }, { 18574, 10, -4 }, { -22147, 10, -4 }, { -6569, 10, -4 }, { -23977, 10, -4 }, { -45364, 10, -4 }, { 4216, 10, -3 }, { 37327, 10, -4 }, { -44703, 10, -4 }, { -66203, 10, -4 }, { -65944, 10, -4 }, { 23524, 10, -4 } }, y { { -33792, 10, -4 }, { 25102, 10, -4 }, { 13414, 10, -4 }, { 18811, 10, -4 }, { 3532, 10, -4 }, { 894, 10, -4 }, { 12377, 10, -4 }, { 7066, 10, -4 }, { -9171, 10, -4 }, { 5009, 10, -4 }, { 226, 10, -3 }, { 9687, 10, -4 }, { -17526, 10, -4 }, { -9542, 10, -4 }, { 7544, 10, -4 }, { -3641, 10, -4 }, { -15401, 10, -4 }, { -13436, 10, -4 }, { 3652, 10, -4 }, { -6838, 10, -4 }, { -12077, 10, -4 }, { 10746, 10, -4 }, { -3177, 10, -4 }, { -15097, 10, -4 }, { 15743, 10, -4 }, { -3541, 10, -4 }, { -24336, 10, -4 }, { -21636, 10, -4 }, { 8788, 10, -4 }, { -9876, 10, -4 }, { 29488, 10, -4 } }, z { { -11591, 10, -4 }, { 4944, 10, -4 }, { -22335, 10, -4 }, { 11808, 10, -4 }, { -5902, 10, -4 }, { -2127, 10, -4 }, { 2382, 10, -4 }, { -1193, 10, -3 }, { -1032, 10, -3 }, { -8809, 10, -4 }, { -4305, 10, -4 }, { 9578, 10, -4 }, { -361, 10, -3 }, { 698, 10, -3 }, { -5078, 10, -4 }, { 15546, 10, -4 }, { 9765, 10, -4 }, { 13308, 10, -4 }, { 1251, 10, -4 }, { 10444, 10, -4 }, { -20324, 10, -4 }, { -17955, 10, -4 }, { 4869, 10, -4 }, { 9354, 10, -4 }, { -12206, 10, -4 }, { 2534, 10, -3 }, { 15471, 10, -4 }, { 2043, 10, -3 }, { -977, 10, -4 }, { 15362, 10, -4 }, { 11139, 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 "006F9CE300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 723661, 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 { 30446, 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 12823303385943149275", "10670039 82 14045754728329103802", "114674 6 18335141942858325482", "11595378 159 16486983868878609195", "11796584 16 17895475830418045211", "12035758 1 18199450122912690778", "12507560 40 18412261714431764261", "12596602 18 17059771229985002715", "12633257 1 18269537447230423698", "12644460 14 17989488528521192132", "12670546 177 9295287248991394273", "12892183 10 18343018882871829705", "13533116 47 18343309132867594307", "13583140 156 17702655696225984307", "13675066 3 18335138696315716829", "13955234 65 18202281399296752882", "14211702 104 17896609573626826171", "14251740 57 18336838549624405703", "14251758 9 17968100760172416381", "14251764 30 17558566703251353902", "14252887 29 18335421261765727552", "14341114 176 18411419526910626697", "14341114 328 17489867171957619651", "14528608 73 12463570669362646793", "15142526 21 17199929361769932456", "15342816 4 17022905627323538702", "15475509 84 17273696451618211776", "15664445 248 17604729853530216164", "15885798 251 17458343031328642709", "1813 80 16370727032674818575", "18186145 218 10591765410882970247", "19377110 9 17060334180545033671", "20397935 70 18411142441844231403", "20645477 70 18341322319155253111", "21065199 12 18411135827367573337", "21304303 282 12977312104700906074", "21859007 373 17750498604368570141", "2215653 11 18260831450143300999", "23559900 14 18187939352106362391", "238 59 10809632463401137732", "239999 70 18187086157074590138", "2838139 119 12893631543001659226", "3004659 81 15285358392585956362", "3060560 45 10737286840287706040", "316301 35 17968090872577797154", "341906 21 14549013278211232099", "3421961 26 18270684160532971318", "474 4 15769779091321843449", "5104073 3 18408330982290761841", "5924683 9 18268425914564374207", "6823239 73 18187941559646075758", "7808743 9 13325985859876729082", "8272917 22 18201999941204258756", "960060 61 14562537284128438887" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39992, 10, -2 }, { 1211, 10, -2 }, { 247, 10, -2 }, { 155, 10, -2 }, { 1513, 10, -2 }, { 112, 10, -2 }, { -13, 10, -2 }, { 323, 10, -2 }, { 449, 10, -2 }, { -413, 10, -2 }, { -24, 10, -2 }, { -57, 10, -2 }, { -2, 10, -2 }, { 214, 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 { 8433, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2258, 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 { 1, 44, 45, 20, 7, 29, 42, 13, 36, 4, 43, 31, 17, 34, 14, 46, 16, 21, 3, 47, 48, 8, 9, 32, 24, 41, 15, 10, 39, 2, 11, 18, 22, 40, 12, 26, 23, 37, 19, 30, 33, 5, 38, 35, 27, 25, 6, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.11", "10 -0.18", "11 -0.14", "12 0.54", "13 0.11", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "4 -0.57", "5 0.01", "6 0.03", "7 0.09", "8 0.54", "9 -0.15" } }, { 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 { 3, 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 { "6", "1 1 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 6 14 15 18 19 20 rings", "7 5 7 9 12 13 16 17 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }