PC-Compounds ::= { { id { id cid 53383113 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 10, 11, 7, 8, 10, 11, 19, 37, 12, 13, 23, 24, 9, 11, 35, 12, 14, 15, 16, 13, 17, 18, 20, 36, 23, 38, 24, 39, 21, 40, 25, 26, 22, 41, 42, 21, 43, 44, 27, 28, 45, 46, 29, 47, 30, 48, 32, 49, 33, 50, 31, 51, 31, 52, 53, 34, 54, 34, 55, 56 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 9, bottom 11, below 35, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 11016, 10, -4 }, { -11967, 10, -4 }, { 7808, 10, -4 }, { -27204, 10, -4 }, { 34483, 10, -4 }, { -11958, 10, -4 }, { -5992, 10, -4 }, { 13392, 10, -4 }, { -8086, 10, -4 }, { 15199, 10, -4 }, { -15082, 10, -4 }, { 26585, 10, -4 }, { 29586, 10, -4 }, { 6138, 10, -4 }, { -458, 10, -4 }, { -17648, 10, -4 }, { 32327, 10, -4 }, { 3842, 10, -3 }, { -37783, 10, -4 }, { 11958, 10, -4 }, { 25054, 10, -4 }, { -47208, 10, -4 }, { -276, 10, -3 }, { -19181, 10, -4 }, { 40918, 10, -4 }, { 44231, 10, -4 }, { -44771, 10, -4 }, { -58403, 10, -4 }, { 49226, 10, -4 }, { 5254, 10, -3 }, { 55038, 10, -4 }, { -5353, 10, -3 }, { -67162, 10, -4 }, { -64725, 10, -4 }, { -8535, 10, -4 }, { -4175, 10, -4 }, { -29, 10, -1 }, { 7041, 10, -4 }, { -2393, 10, -3 }, { 42585, 10, -4 }, { -33403, 10, -4 }, { -43125, 10, -4 }, { 6225, 10, -4 }, { 29602, 10, -4 }, { 2914, 10, -4 }, { -26492, 10, -4 }, { 36494, 10, -4 }, { 4234, 10, -3 }, { -36104, 10, -4 }, { -60399, 10, -4 }, { 51179, 10, -4 }, { 57059, 10, -4 }, { 61508, 10, -4 }, { -51634, 10, -4 }, { -75876, 10, -4 }, { -71544, 10, -4 } }, y { { 13461, 10, -4 }, { -5686, 10, -4 }, { -8962, 10, -4 }, { -149, 10, -2 }, { -12719, 10, -4 }, { 31636, 10, -4 }, { -7038, 10, -4 }, { -22036, 10, -4 }, { 6529, 10, -4 }, { 2004, 10, -4 }, { -9141, 10, -4 }, { -23574, 10, -4 }, { -739, 10, -4 }, { -33379, 10, -4 }, { 10381, 10, -4 }, { 15217, 10, -4 }, { -36362, 10, -4 }, { 10534, 10, -4 }, { -17555, 10, -4 }, { -46062, 10, -4 }, { -47562, 10, -4 }, { -594, 10, -3 }, { 22924, 10, -4 }, { 27544, 10, -4 }, { 20799, 10, -4 }, { 1089, 10, -3 }, { 3993, 10, -4 }, { -5086, 10, -4 }, { 31421, 10, -4 }, { 2151, 10, -3 }, { 31776, 10, -4 }, { 14783, 10, -4 }, { 5702, 10, -4 }, { 15637, 10, -4 }, { -14132, 10, -4 }, { -32942, 10, -4 }, { -17128, 10, -4 }, { 3849, 10, -4 }, { 13019, 10, -4 }, { -37637, 10, -4 }, { -20021, 10, -4 }, { -26484, 10, -4 }, { -54766, 10, -4 }, { -57415, 10, -4 }, { 26397, 10, -4 }, { 34691, 10, -4 }, { 20623, 10, -4 }, { 2973, 10, -4 }, { 3449, 10, -4 }, { -12751, 10, -4 }, { 39409, 10, -4 }, { 21792, 10, -4 }, { 40045, 10, -4 }, { 22517, 10, -4 }, { 6371, 10, -4 }, { 24037, 10, -4 } }, z { { 77, 10, -3 }, { 14355, 10, -4 }, { -4768, 10, -4 }, { -56, 10, -3 }, { 3648, 10, -4 }, { -2705, 10, -3 }, { -9075, 10, -4 }, { -4659, 10, -4 }, { -15384, 10, -4 }, { -403, 10, -4 }, { 2976, 10, -4 }, { -259, 10, -4 }, { 3452, 10, -4 }, { -8648, 10, -4 }, { -26354, 10, -4 }, { -10242, 10, -4 }, { 128, 10, -4 }, { 723, 10, -3 }, { 892, 10, -3 }, { -8228, 10, -4 }, { -3827, 10, -4 }, { 1022, 10, -3 }, { -31772, 10, -4 }, { -1638, 10, -3 }, { -1877, 10, -4 }, { 19905, 10, -4 }, { 19705, 10, -4 }, { 1945, 10, -4 }, { 169, 10, -3 }, { 23473, 10, -4 }, { 14365, 10, -4 }, { 20914, 10, -4 }, { 3153, 10, -4 }, { 12637, 10, -4 }, { -17019, 10, -4 }, { -11967, 10, -4 }, { -10306, 10, -4 }, { -30686, 10, -4 }, { -1716, 10, -4 }, { 3514, 10, -4 }, { 18665, 10, -4 }, { 5481, 10, -4 }, { -11289, 10, -4 }, { -348, 10, -3 }, { -40343, 10, -4 }, { -12744, 10, -4 }, { -11805, 10, -4 }, { 27109, 10, -4 }, { 26233, 10, -4 }, { -5496, 10, -4 }, { -5405, 10, -4 }, { 33345, 10, -4 }, { 17143, 10, -4 }, { 28299, 10, -4 }, { -3295, 10, -4 }, { 13576, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1137519, 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 { 50778, 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 { "10006869 2 17560520599263245697", "10165383 225 18411429427537854420", "10906281 52 17677911177930718029", "11135609 201 17987782142447233088", "11297750 10 17972035834103369206", "11991303 11 15195284283142377549", "12422481 6 18113896078475787669", "12988421 55 18055324042487827976", "13540713 4 18043799888516770436", "13757389 114 17834131001586739348", "14400156 96 18412269428736717273", "14415360 78 17912339211672863977", "14739800 52 17846499223056421817", "14790565 3 18123758809509411064", "14840074 17 17969784283777439420", "15420108 30 18341608286557426998", "15775530 1 18116983399799457710", "15840311 113 18340778023220718449", "17913733 40 18342164570910976456", "17980427 23 18116153462189582223", "1813 80 17386017152279590479", "18365409 1 17840304746698502583", "18393751 57 18192702556684075288", "19319366 153 17988637502242553744", "1979834 28 18261683639735746957", "20600515 1 16878228666194395703", "20642791 268 18335993064048017285", "20739085 24 18188221969344030559", "21639891 77 17468193341027156746", "21756936 100 17417241190928167984", "22182313 1 17968653801219392575", "23559900 14 18116454603526759335", "3493558 16 18199198295367159529", "350125 39 18410859846023299486", "392239 28 17023734753506634560", "4058900 60 18270975634151128762", "44802255 64 15409215242683269572", "5171179 24 18120652435916064007", "552612 73 18264212417896104108", "563151 74 18201712942604141881", "56638632 10 18057592355966372249", "57527293 21 17895184563021245594", "613672 6 17603595119028502329", "621550 34 18408318874102837574", "6523845 18 18411985771895358804", "7399639 24 18335410275429463974", "9981440 41 17834065945865130456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66804, 10, -2 }, { 1312, 10, -2 }, { 52, 10, -1 }, { 236, 10, -2 }, { 1328, 10, -2 }, { 537, 10, -2 }, { -114, 10, -2 }, { -928, 10, -2 }, { 1066, 10, -2 }, { -726, 10, -2 }, { -14, 10, -1 }, { 62, 10, -2 }, { -258, 10, -2 }, { 209, 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 { 1483291, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3502, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 45, 28, 54, 6, 40, 42, 34, 29, 11, 43, 10, 53, 51, 35, 50, 48, 15, 18, 14, 12, 24, 38, 31, 17, 36, 44, 5, 52, 32, 46, 33, 2, 25, 21, 41, 39, 3, 26, 47, 27, 49, 22, 23, 4, 9, 13, 19, 37, 30, 7, 8, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.57", "10 0.63", "11 0.57", "12 0.18", "13 0.36", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 0.44", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.16", "24 0.16", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.48", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.62", "7 0.5", "8 0.12", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 18 25 26 29 30 31 rings", "6 22 27 28 32 33 34 rings", "6 3 5 8 10 12 13 rings", "6 6 9 15 16 23 24 rings", "6 8 12 14 17 20 21 rings" } } }, count { heavy-atom 34, 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 } } }