PC-Compound ::= { id { id cid 49791323 }, 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 }, element { cl, cl, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 18, 19, 7, 31, 17, 23, 8, 9, 25, 8, 12, 8, 10, 24, 11, 12, 13, 14, 15, 16, 26, 19, 27, 18, 28, 17, 29, 20, 30, 22, 21, 21, 22, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 10, below 24, parity any, type tetrahedral } }, 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 }, conformers { { x { { -58308, 10, -4 }, { -34751, 10, -4 }, { -26859, 10, -4 }, { 45415, 10, -4 }, { 4514, 10, -4 }, { -5313, 10, -4 }, { -19238, 10, -4 }, { -693, 10, -3 }, { 14032, 10, -4 }, { -28552, 10, -4 }, { 27487, 10, -4 }, { 7733, 10, -4 }, { -27524, 10, -4 }, { -38069, 10, -4 }, { 29976, 10, -4 }, { 3801, 10, -3 }, { 42987, 10, -4 }, { -46556, 10, -4 }, { -36011, 10, -4 }, { 51021, 10, -4 }, { -45527, 10, -4 }, { 5351, 10, -3 }, { 58952, 10, -4 }, { -16517, 10, -4 }, { 5658, 10, -4 }, { 11831, 10, -4 }, { -20089, 10, -4 }, { -38853, 10, -4 }, { 21932, 10, -4 }, { 36347, 10, -4 }, { -21003, 10, -4 }, { 59213, 10, -4 }, { -52149, 10, -4 }, { 63848, 10, -4 }, { 59043, 10, -4 }, { 62809, 10, -4 }, { 65337, 10, -4 } }, y { { 3258, 10, -4 }, { -3804, 10, -3 }, { 22955, 10, -4 }, { -24161, 10, -4 }, { 722, 10, -3 }, { 24311, 10, -4 }, { 11237, 10, -4 }, { 14531, 10, -4 }, { 12686, 10, -4 }, { 1463, 10, -4 }, { 7588, 10, -4 }, { 23216, 10, -4 }, { -12234, 10, -4 }, { 6253, 10, -4 }, { -5986, 10, -4 }, { 16238, 10, -4 }, { -10913, 10, -4 }, { -2654, 10, -4 }, { -21141, 10, -4 }, { 11309, 10, -4 }, { -1635, 10, -3 }, { -2266, 10, -4 }, { -28522, 10, -4 }, { 6656, 10, -4 }, { -716, 10, -4 }, { 30096, 10, -4 }, { -15957, 10, -4 }, { 16913, 10, -4 }, { -12954, 10, -4 }, { 26868, 10, -4 }, { 28632, 10, -4 }, { 18052, 10, -4 }, { -23296, 10, -4 }, { -5418, 10, -4 }, { -3931, 10, -3 }, { -26999, 10, -4 }, { -23907, 10, -4 } }, z { { 20605, 10, -4 }, { -4933, 10, -4 }, { -17008, 10, -4 }, { -1308, 10, -4 }, { -7462, 10, -4 }, { 2761, 10, -4 }, { -13295, 10, -4 }, { -5873, 10, -4 }, { 676, 10, -4 }, { -6069, 10, -4 }, { 1694, 10, -4 }, { 6881, 10, -4 }, { -8501, 10, -4 }, { 2935, 10, -4 }, { -328, 10, -4 }, { 4701, 10, -4 }, { 656, 10, -4 }, { 9507, 10, -4 }, { -1926, 10, -4 }, { 5687, 10, -4 }, { 7077, 10, -4 }, { 3664, 10, -4 }, { -139, 10, -4 }, { -229, 10, -2 }, { -13633, 10, -4 }, { 14142, 10, -4 }, { -15511, 10, -4 }, { 4937, 10, -4 }, { -2574, 10, -4 }, { 6265, 10, -4 }, { -22311, 10, -4 }, { 8016, 10, -4 }, { 12201, 10, -4 }, { 4578, 10, -4 }, { -2005, 10, -4 }, { 9998, 10, -4 }, { -7749, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C15B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 573227, 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 { 40596, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "108634 29 18059573534596758074", "10928967 22 18273220793608322834", "11036077 4 18186516597388247843", "11089746 13 8358266925725319216", "11370993 144 18260265248403478297", "11552529 35 17679029205400176367", "11796584 16 18128271162791379136", "12107183 9 18334282185490299033", "12596602 18 17168421545968554234", "12633257 1 18188198832829732857", "12670546 177 12823294589575735937", "12760667 363 18262243325350428183", "12892183 10 17753330868563643369", "13103583 49 18041549270251406657", "13402501 40 18412543214877929530", "13544653 18 18411423890671155044", "13551218 46 18410853253000671107", "13690498 29 18059571455599841548", "13941219 33 18409444808622437809", "14251764 30 17489012787299145699", "14341114 176 18408320016864734044", "14420673 8 18337664317153254835", "14480069 147 17130707377855068362", "14739800 52 7853570154826316686", "14765038 42 18335408037513963930", "14790565 3 17616814336760421384", "14848178 96 9007063465461481518", "14950920 106 17603865563917202595", "15209289 33 18271525286996415171", "15352361 1 18339084778506480639", "15475509 84 17676478492995502616", "15537594 2 18340758269700740198", "16110190 28 18335135379994692398", "16126227 98 17398399624874073288", "16994733 274 14274880742236860952", "17780758 139 18113618980159955081", "1813 80 17703788089754256861", "19141452 34 18410009906291576479", "193927 3 17703784812588649349", "20281475 54 18267867190135780661", "21403212 168 18261948665921351961", "221490 88 18410017667492704716", "22393880 68 17844819264094769522", "22950370 63 18409727331360386208", "23379529 103 18335982073374698518", "23559900 14 18266192780530552496", "2838139 119 8935011360133067562", "3117164 225 18187639198417439553", "312425 54 18114180821806391202", "316301 35 18340495555906355506", "341906 21 6483346746772715424", "3472631 163 10230665975949551979", "3633792 109 18335430088973274727", "3737641 26 18342175591755158970", "5104073 3 18114184094697902402", "54583773 228 18342168987588530926", "56633871 153 18410004413081795595", "5924683 9 17968942960130258135", "6703917 75 17182777667372168200", "8863177 126 18409449207017582574", "9709674 26 18272371949683590426", "9981440 41 15937232505125431283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45537, 10, -2 }, { 1425, 10, -2 }, { 342, 10, -2 }, { 121, 10, -2 }, { 708, 10, -2 }, { 264, 10, -2 }, { -9, 10, -2 }, { 804, 10, -2 }, { -498, 10, -2 }, { 17, 10, -2 }, { 49, 10, -2 }, { -187, 10, -2 }, { -45, 10, -2 }, { 16, 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 { 974044, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2551, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 230, 99, 105, 197, 109, 123, 62, 233, 63, 223, 221, 184, 68, 132, 193, 181, 2, 66, 102, 113, 185, 220, 143, 52, 87, 128, 218, 159, 173, 242, 203, 78, 97, 177, 158, 208, 163, 190, 170, 154, 83, 58, 200, 178, 101, 183, 210, 94, 216, 198, 129, 29, 65, 217, 241, 179, 56, 224, 64, 108, 215, 39, 74, 107, 186, 165, 196, 122, 199, 237, 212, 69, 42, 251, 155, 126, 207, 30, 172, 166, 104, 211, 236, 47, 234, 136, 195, 85, 71, 38, 141, 59, 229, 91, 17, 188, 238, 243, 54, 227, 222, 84, 50, 134, 18, 76, 61, 40, 231, 180, 98, 79, 164, 110, 26, 189, 34, 90, 9, 60, 194, 191, 20, 206, 226, 92, 240, 28, 137, 201, 100, 225, 118, 140, 162, 157, 120, 244, 245, 25, 209, 121, 82, 45, 228, 219, 70, 49, 250, 93, 160, 168, 175, 46, 214, 135, 235, 182, 21, 55, 89, 187, 204, 171, 149, 232, 202, 33, 114, 205, 127, 57, 51, 153, 176, 13, 88, 35, 12, 248, 16, 41, 19, 192, 148, 81, 146, 144, 111, 53, 10, 6, 11, 130, 116, 22, 15, 169, 249, 133, 95, 125, 72, 213, 142, 44, 23, 239, 31, 174, 246, 86, 75, 80, 24, 43, 151, 5, 247, 36, 48, 152, 117, 37, 67, 27, 131, 8, 139, 150, 32, 156, 145, 77, 119, 3, 14, 161, 112, 96, 7, 124, 167, 147, 106, 4, 115, 138, 73, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.18", "10 -0.14", "11 0.05", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.18", "19 0.18", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "25 0.27", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 0.03", "6 -0.57", "7 0.6", "8 0.01", "9 -0.2" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "3 5 6 8 cation", "5 5 6 8 9 12 rings", "6 10 13 14 18 19 21 rings", "6 11 15 16 17 20 22 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }