PC-Compounds ::= { { id { id cid 60192339 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { s, f, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 40, 40 }, aid2 { 4, 5, 9, 27, 41, 23, 60, 24, 29, 38, 15, 18, 24, 19, 20, 17, 22, 53, 24, 32, 59, 13, 14, 15, 16, 19, 42, 43, 20, 44, 45, 46, 47, 17, 21, 18, 23, 48, 49, 50, 51, 52, 22, 25, 26, 54, 55, 28, 56, 29, 57, 30, 31, 29, 58, 33, 61, 34, 62, 36, 37, 35, 63, 35, 64, 65, 39, 66, 40, 67, 68, 69, 70, 41, 71, 41, 72 }, order { double, double, single, single, single, single, 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, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 8, top 23, bottom 17, below 48, parity counterclockwise, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -19413, 10, -4 }, { -41175, 10, -4 }, { 23567, 10, -4 }, { -1476, 10, -3 }, { -23644, 10, -4 }, { -23978, 10, -4 }, { 74423, 10, -4 }, { -1317, 10, -4 }, { -7715, 10, -4 }, { 35573, 10, -4 }, { -11972, 10, -4 }, { 7934, 10, -4 }, { 9276, 10, -4 }, { 2163, 10, -4 }, { -1682, 10, -4 }, { 21319, 10, -4 }, { 22563, 10, -4 }, { 11795, 10, -4 }, { -3552, 10, -4 }, { -10392, 10, -4 }, { 34192, 10, -4 }, { 42886, 10, -4 }, { 13791, 10, -4 }, { -13324, 10, -4 }, { 39404, 10, -4 }, { 56425, 10, -4 }, { -32627, 10, -4 }, { 52918, 10, -4 }, { 61305, 10, -4 }, { -42122, 10, -4 }, { -33576, 10, -4 }, { -19436, 10, -4 }, { -52565, 10, -4 }, { -4402, 10, -3 }, { -53514, 10, -4 }, { -16757, 10, -4 }, { 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}, { 9745, 10, -4 }, { 18361, 10, -4 }, { -33044, 10, -4 }, { -18451, 10, -4 }, { -6485, 10, -4 }, { 4075, 10, -4 }, { 20757, 10, -4 }, { 18692, 10, -4 }, { -1747, 10, -3 }, { 4047, 10, -4 }, { -39653, 10, -4 }, { -17631, 10, -4 }, { -7036, 10, -4 }, { -30239, 10, -4 }, { -45638, 10, -4 }, { 41505, 10, -4 }, { -26811, 10, -4 }, { -42213, 10, -4 }, { -32798, 10, -4 }, { 55188, 10, -4 }, { 36626, 10, -4 }, { 3748, 10, -4 }, { 63992, 10, -4 }, { 4543, 10, -3 }, { 59112, 10, -4 }, { -25432, 10, -4 }, { -30035, 10, -4 }, { -13632, 10, -4 }, { 38, 10, -3 }, { -6498, 10, -4 }, { -5063, 10, -4 }, { 27899, 10, -4 }, { -29174, 10, -4 }, { -43423, 10, -4 }, { -18386, 10, -4 }, { -14124, 10, -4 }, { 2262, 10, -3 }, { 24318, 10, -4 }, { 11711, 10, -4 }, { -25817, 10, -4 }, { 12659, 10, -4 }, { -26157, 10, -4 }, { 36934, 10, -4 }, { 32262, 10, -4 }, { -25427, 10, -4 }, { -52985, 10, -4 }, { -19472, 10, -4 }, { -46869, 10, -4 }, { -30126, 10, -4 }, { 59118, 10, -4 }, { 26101, 10, -4 }, { 1739, 10, -4 }, { 4831, 10, -4 }, { 12948, 10, -4 }, { 74645, 10, -4 }, { 41638, 10, -4 } }, z { { -12903, 10, -4 }, { -2329, 10, -3 }, { 31475, 10, -4 }, { -9183, 10, -4 }, { -26435, 10, -4 }, { 7434, 10, -4 }, { -12793, 10, -4 }, { 12206, 10, -4 }, { -8156, 10, -4 }, { 7893, 10, -4 }, { 8301, 10, -4 }, { 3476, 10, -4 }, { 8077, 10, -4 }, { -10921, 10, -4 }, { 1348, 10, -3 }, { 3729, 10, -4 }, { 9073, 10, -4 }, { 14857, 10, -4 }, { 6141, 10, -4 }, { -12665, 10, -4 }, { -1561, 10, -4 }, { 1396, 10, -4 }, { 29812, 10, -4 }, { 9091, 10, -4 }, { -8754, 10, -4 }, { -2179, 10, -4 }, { -2034, 10, -4 }, { -12414, 10, -4 }, { -912, 10, -3 }, { -6008, 10, -4 }, { 10529, 10, -4 }, { 232, 10, -4 }, { 258, 10, -3 }, { 19116, 10, -4 }, { 15142, 10, -4 }, { 672, 10, -4 }, { -8153, 10, -4 }, { -9121, 10, -4 }, { -727, 10, -3 }, { -16095, 10, -4 }, { -15654, 10, -4 }, { 18606, 10, -4 }, { 245, 10, -3 }, { -17946, 10, -4 }, { -14004, 10, -4 }, { 12525, 10, -4 }, { 2383, 10, -3 }, { 948, 10, -3 }, { 12695, 10, -4 }, { 8974, 10, -4 }, { -23293, 10, -4 }, { -7102, 10, -4 }, { 11018, 10, -4 }, { 34451, 10, -4 }, { 35076, 10, -4 }, { -11642, 10, -4 }, { 555, 10, -4 }, { -17925, 10, -4 }, { 13807, 10, -4 }, { 41035, 10, -4 }, { -15731, 10, -4 }, { 13847, 10, -4 }, { -509, 10, -4 }, { 28901, 10, -4 }, { 21831, 10, -4 }, { 716, 10, -3 }, { -9125, 10, -4 }, { -12763, 10, -4 }, { 1758, 10, -4 }, { -14015, 10, -4 }, { -6933, 10, -4 }, { -22672, 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 "0396765300000001" }, { 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 { 1082229, 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 { 76318, 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 { "10010297 198 17113828947309890887", "10258939 38 18124296462864881424", "10290309 65 17979930310447426249", "10985338 1 17101697550009492241", "11297750 10 18271525416109600840", "11991303 11 18264498282418737278", "12422481 6 17559684029749156899", "12788726 201 18335980947840202498", "13690498 29 18341339976393391782", "14675019 173 18192723456359168371", "15081414 286 17906733961575991363", "15198563 99 18409736191883043917", "15484559 13 17621866600625002054", "15664458 14 18127976296328672813", "15705408 1 17552912241414046254", "15775530 1 17915155005517190224", "16087824 20 18340778091787279379", "16993438 75 18336551504137694801", "19319366 153 17548681998695239749", "20721686 124 17324075936932045273", "22440779 20 18338794614836914943", "24180151 248 18123476239785999496", "25223398 141 18336265647867542084", "3103668 31 18410293610118956701", "4058900 60 17762619491055313317", "44802255 64 18192450593087155524", "463206 1 16175949287187082009", "504843 32 18265617572096721500", "9961470 85 17838043816095633850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79107, 10, -2 }, { 1284, 10, -2 }, { 1089, 10, -2 }, { 212, 10, -2 }, { 2242, 10, -2 }, { 1832, 10, -2 }, { 69, 10, -2 }, { -986, 10, -2 }, { -355, 10, -2 }, { -2187, 10, -2 }, { -536, 10, -2 }, { -53, 10, -2 }, { 91, 10, -2 }, { 482, 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 { 1721343, 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 { 4368, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 35, 18, 23, 42, 19, 6, 58, 37, 40, 49, 47, 31, 56, 45, 8, 65, 11, 64, 46, 60, 69, 16, 36, 68, 57, 51, 41, 63, 61, 13, 44, 32, 38, 7, 9, 28, 52, 2, 34, 5, 62, 55, 14, 12, 70, 54, 30, 17, 3, 66, 48, 39, 27, 29, 20, 33, 24, 53, 67, 43, 22, 10, 50, 25, 4, 59, 15, 21, 26 } } } } }, 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 { "53", "1 1.45", "10 0.03", "11 -0.55", "12 0.18", "15 0.3", "16 -0.18", "17 -0.33", "18 0.48", "19 0.36", "2 -0.19", "20 0.36", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 -0.15", "27 -0.01", "28 -0.15", "29 0.08", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.12", "33 -0.15", "34 -0.15", "35 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9 12 13 14 19 20 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }