PC-Compounds ::= { { 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 "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 573227, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40596, 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 { "108634 29 18041281075609565754", "10928967 22 18259979379369983762", "11036077 4 18202568389116986147", "11089746 13 10159706776673517608", "11370993 144 18272934925185308441", "11552529 35 17701249463519168239", "11796584 16 18116698635405312192", "12107183 9 18343033177060931737", "12596602 18 17203050806419280122", "12633257 1 18200886153337214969", "12670546 177 12757151290058451577", "12760667 363 18270956847631645335", "12892183 10 17771062988937530345", "13103583 49 18059305339362936129", "13402501 40 18408887334420607034", "13544653 18 18410006658837657444", "13551218 46 18410577297056935811", "13690498 29 18041283154140991756", "13941219 33 18411985741339522481", "14251764 30 17458920317983053795", "14341114 176 18413110533192379228", "14420673 8 18339651044470332851", "14480069 147 17096649786141374666", "14739800 52 10663816322305506190", "14765038 42 18341907323760191898", "14790565 3 17619349144854141960", "14950920 106 17632297916704240803", "15209289 33 18261674886877221571", "15352361 1 18338230582525750271", "15475509 84 17703800175829729816", "15537594 2 18336557091605582950", "16110190 28 18342179981058624302", "16126227 98 17405418292925471944", "16994733 274 14331984089084073272", "17780758 139 18131350817066000521", "1813 80 17676490578995971549", "19141452 34 18411420644134522527", "193927 3 17676493855950457733", "20281475 54 18265332983337481525", "21403212 168 18271251509249913113", "221490 88 18411412883323843020", "22393880 68 17823689781640073586", "22950370 63 18411703218180009120", "23379529 103 18341333289092901910", "23559900 14 18267007394092682928", "2838139 119 9583529710785204042", "3117164 225 18201445787402259265", "312425 54 18130788975008718754", "316301 35 18336819806930321714", "341906 21 12031781487687891752", "3472631 163 8285110936925497707", "3633792 109 18341885274495307367", "3737641 26 18335139769604380090", "5104073 3 18130785702370070850", "54583773 228 18335146376757154542", "56633871 153 18411426137451084811", "5924683 9 17987796462105398839", "6703917 75 17188694684896815680", "8863177 126 18411981343641645038", "9709674 26 18260828224348210458", "9981440 41 15984281651360294011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, 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 "2019.06.18" }, value fval { 974044, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, 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 "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, 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 } } }