PC-Compounds ::= { { id { id cid 60159171 }, 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, 40, 41, 42, 43, 44 }, element { cl, cl, s, o, n, n, n, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27 }, aid2 { 23, 25, 16, 18, 15, 12, 14, 16, 15, 17, 37, 8, 16, 18, 18, 21, 22, 11, 12, 15, 28, 13, 29, 30, 31, 32, 14, 33, 34, 35, 36, 19, 20, 23, 38, 24, 39, 26, 40, 27, 41, 25, 25, 42, 27, 43, 44 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 28, 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, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -80231, 10, -4 }, { -71424, 10, -4 }, { 35734, 10, -4 }, { -10884, 10, -4 }, { 13077, 10, -4 }, { -30917, 10, -4 }, { 27523, 10, -4 }, { 39385, 10, -4 }, { 56332, 10, -4 }, { -10283, 10, -4 }, { -10271, 10, -4 }, { 3805, 10, -4 }, { -348, 10, -4 }, { 13619, 10, -4 }, { -17228, 10, -4 }, { 24472, 10, -4 }, { -40695, 10, -4 }, { 44696, 10, -4 }, { -54122, 10, -4 }, { -36901, 10, -4 }, { 61731, 10, -4 }, { 64464, 10, -4 }, { -63754, 10, -4 }, { -46532, 10, -4 }, { -59959, 10, -4 }, { 73491, 10, -4 }, { 75221, 10, -4 }, { -15884, 10, -4 }, { -20277, 10, -4 }, { -7534, 10, -4 }, { 7614, 10, -4 }, { 3298, 10, -4 }, { -3849, 10, -4 }, { 7, 10, -3 }, { 19842, 10, -4 }, { 17811, 10, -4 }, { -34572, 10, -4 }, { -57041, 10, -4 }, { -26718, 10, -4 }, { 57218, 10, -4 }, { 62065, 10, -4 }, { -4341, 10, -3 }, { 80093, 10, -4 }, { 83409, 10, -4 } }, y { { 3201, 10, -4 }, { 32004, 10, -4 }, { -4041, 10, -4 }, { 318, 10, -4 }, { -15805, 10, -4 }, { -10114, 10, -4 }, { -4116, 10, -4 }, { 3008, 10, -4 }, { 10081, 10, -4 }, { -21964, 10, -4 }, { -31698, 10, -4 }, { -19105, 10, -4 }, { -27518, 10, -4 }, { -25263, 10, -4 }, { -9204, 10, -4 }, { -836, 10, -3 }, { -168, 10, -4 }, { 3796, 10, -4 }, { -2771, 10, -4 }, { 12243, 10, -4 }, { 10767, 10, -4 }, { 16663, 10, -4 }, { 7038, 10, -4 }, { 22053, 10, -4 }, { 1945, 10, -3 }, { 17888, 10, -4 }, { 21618, 10, -4 }, { -26547, 10, -4 }, { -32571, 10, -4 }, { -41684, 10, -4 }, { -27945, 10, -4 }, { -10934, 10, -4 }, { -18338, 10, -4 }, { -35241, 10, -4 }, { -21884, 10, -4 }, { -34776, 10, -4 }, { -18877, 10, -4 }, { -12468, 10, -4 }, { 14992, 10, -4 }, { 6347, 10, -4 }, { 17345, 10, -4 }, { 31675, 10, -4 }, { 20143, 10, -4 }, { 27296, 10, -4 } }, z { { -5719, 10, -4 }, { 6114, 10, -4 }, { 8806, 10, -4 }, { 2443, 10, -4 }, { -117, 10, -4 }, { -4154, 10, -4 }, { -15468, 10, -4 }, { -15556, 10, -4 }, { -329, 10, -4 }, { -5802, 10, -4 }, { 5975, 10, -4 }, { -11055, 10, -4 }, { 1678, 10, -3 }, { 11062, 10, -4 }, { -1984, 10, -4 }, { -3391, 10, -4 }, { -1762, 10, -4 }, { -3543, 10, -4 }, { -4507, 10, -4 }, { 3348, 10, -4 }, { 12248, 10, -4 }, { -9183, 10, -4 }, { -2142, 10, -4 }, { 5711, 10, -4 }, { 2967, 10, -4 }, { 11409, 10, -4 }, { -215, 10, -3 }, { -14067, 10, -4 }, { 10373, 10, -4 }, { 2335, 10, -4 }, { -16331, 10, -4 }, { -1837, 10, -3 }, { 21658, 10, -4 }, { 24547, 10, -4 }, { 19396, 10, -4 }, { 7549, 10, -4 }, { -7818, 10, -4 }, { -8489, 10, -4 }, { 5713, 10, -4 }, { 21027, 10, -4 }, { -19717, 10, -4 }, { 9695, 10, -4 }, { 19666, 10, -4 }, { -6339, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F4C300000001" }, { 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 { 650912, 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 { 40599, 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 { "10 15 17530965799685542693", "10280341 67 18200296767238543728", "10693767 8 10807922778506964458", "10753850 27 10519988158040193718", "10883706 163 18259981600000250108", "11135609 201 18408317766602408345", "11823591 26 18260542333712960011", "12107183 9 18187915167889629122", "12592606 108 9295280639479921633", "12760667 363 9943810001652394535", "12838862 33 18336811066070533157", "12895836 83 17917708019856030431", "12895837 130 18200030797525579980", "12988421 55 18040986345688507103", "13248334 5 18121497955805257698", "13540713 4 18266200420824581446", "13540713 5 16590572321339322878", "13673619 4 7997976769302400294", "13685833 64 10665225951962220316", "13726171 33 18130233649687598505", "14123256 34 9583516529504335429", "14216079 64 8358264743328057961", "14251764 30 9367349219331731048", "14257110 125 18410854356332116233", "14347332 77 10663837256091910246", "14394314 77 18340773637759312169", "14565420 104 18114462262418290163", "14739800 52 18340195315352060362", "14931854 50 17632861901644904280", "15183329 4 16056886827067147090", "15198563 99 17771049790640882455", "15238133 3 18187933932364037020", "15510800 12 11386359331451201169", "15803439 3 16415477155503465350", "16120349 21 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18263906826746656392", "3472631 163 18341333366095708612", "34797466 226 17418096499368439261", "3504750 166 11242261762491800641", "3918712 181 18341888559122981065", "44249763 50 17345738807022280958", "445580 204 18341610442683029572", "44802255 64 17488468649445016430", "465052 167 7925621219965217474", "474113 269 11531060629052265177", "5104073 3 17894349973092052947", "5372103 7 16414617402837484008", "5385378 56 18113893837188713706", "543368 44 18413107239453655669", "54583773 228 18342170031186559885", "5470011 282 13542463198364279584", "5718773 13 8358251536562137705", "5758199 1 18408324380493432521", "5937810 71 17274832324729707737", "59682541 52 16988852640352733542", "6058803 2 16809557693094204502", "636775 72 18270113655996223456", "6712543 237 15140682475345065393", "7808743 9 18411133658050392874", "7970288 3 9583516508014083752", "9980921 177 18340190914134182666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53246, 10, -2 }, { 2274, 10, -2 }, { 338, 10, -2 }, { 123, 10, -2 }, { 73, 10, -2 }, { 72, 10, -2 }, { -5, 10, -2 }, { -2586, 10, -2 }, { -4, 10, -1 }, { -122, 10, -2 }, { -108, 10, -2 }, { 126, 10, -2 }, { 29, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1123845, 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 { 3027, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 176, 251, 162, 33, 38, 266, 193, 172, 132, 97, 181, 246, 232, 42, 118, 106, 203, 194, 77, 69, 184, 195, 143, 130, 242, 140, 30, 9, 93, 267, 186, 23, 120, 197, 105, 164, 65, 113, 239, 133, 256, 98, 142, 43, 262, 229, 83, 258, 50, 127, 28, 57, 134, 150, 175, 245, 71, 187, 10, 213, 24, 61, 211, 129, 240, 158, 198, 241, 37, 122, 48, 88, 101, 112, 165, 104, 216, 20, 60, 126, 103, 19, 115, 96, 121, 219, 128, 182, 82, 116, 13, 94, 263, 209, 29, 201, 183, 45, 192, 156, 46, 226, 35, 174, 39, 95, 26, 8, 244, 123, 223, 163, 144, 40, 202, 264, 6, 72, 137, 206, 63, 259, 204, 148, 139, 188, 76, 135, 75, 254, 15, 81, 215, 31, 16, 125, 62, 108, 247, 7, 169, 25, 153, 243, 89, 185, 90, 170, 208, 14, 64, 220, 55, 73, 237, 214, 171, 161, 173, 250, 22, 78, 191, 224, 107, 74, 51, 92, 218, 141, 56, 248, 32, 236, 85, 180, 110, 231, 152, 109, 199, 252, 84, 41, 91, 217, 159, 44, 179, 235, 257, 86, 49, 196, 225, 178, 27, 131, 166, 261, 99, 68, 114, 160, 210, 70, 12, 80, 260, 117, 47, 54, 67, 233, 21, 265, 200, 138, 111, 154, 36, 207, 190, 227, 66, 230, 177, 255, 157, 58, 249, 124, 155, 253, 167, 205, 100, 102, 4, 168, 234, 189, 222, 136, 221, 34, 147, 5, 145, 52, 87, 59, 149, 228, 17, 79, 53, 11, 238, 3, 151, 146, 2, 18, 212, 119 } } } } }, 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 0.06", "12 0.37", "14 0.37", "15 0.57", "16 0.46", "17 0.12", "18 0.3", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.3", "22 -0.3", "23 0.18", "24 -0.15", "25 0.18", "26 -0.15", "27 -0.15", "3 -0.08", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.82", "6 -0.55", "7 -0.34", "8 -0.34", "9 0.38" } }, { 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 { 62, 10, -1 } }, { 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 4 acceptor", "1 6 donor", "3 5 7 16 cation", "3 8 9 18 cation", "5 3 7 8 16 18 rings", "5 9 21 22 26 27 rings", "6 17 19 20 23 24 25 rings", "6 5 10 11 12 13 14 rings" } } }, count { heavy-atom 27, 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 3 } } }