PC-Compounds ::= { { id { id cid 70274090 }, 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 }, element { n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 3, 4, 11, 10, 14, 32, 8, 9, 14, 27, 18, 27, 20, 44, 45, 9, 12, 15, 12, 16, 17, 29, 30, 31, 14, 18, 19, 16, 33, 34, 22, 23, 21, 20, 35, 24, 24, 36, 25, 37, 26, 38, 39, 28, 40, 28, 41, 42, 43 }, order { single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -33891, 10, -4 }, { 21439, 10, -4 }, { -23794, 10, -4 }, { -31695, 10, -4 }, { 21401, 10, -4 }, { 41038, 10, -4 }, { 68731, 10, -4 }, { -13587, 10, -4 }, { -18624, 10, -4 }, { 7896, 10, -4 }, { -47045, 10, -4 }, { -157, 10, -4 }, { 41493, 10, -4 }, { 28293, 10, -4 }, { -10336, 10, -4 }, { 3027, 10, -4 }, { -54551, 10, -4 }, { 47629, 10, -4 }, { 48482, 10, -4 }, { 61674, 10, -4 }, { 6084, 10, -3 }, { -51528, 10, -4 }, { -64513, 10, -4 }, { 67857, 10, -4 }, { -58471, 10, -4 }, { -71456, 10, -4 }, { 28283, 10, -4 }, { -68435, 10, -4 }, { -45873, 10, -4 }, { -52644, 10, -4 }, { 3522, 10, -4 }, { 27046, 10, -4 }, { -13848, 10, -4 }, { 9892, 10, -4 }, { 43802, 10, -4 }, { 65907, 10, -4 }, { -43831, 10, -4 }, { -66952, 10, -4 }, { 78157, 10, -4 }, { -56127, 10, -4 }, { -79211, 10, -4 }, { 23027, 10, -4 }, { -73842, 10, -4 }, { 7832, 10, -3 }, { 64222, 10, -4 } }, y { { -11772, 10, -4 }, { -8853, 10, -4 }, { -375, 10, -3 }, { -21687, 10, -4 }, { 14545, 10, -4 }, { 27492, 10, -4 }, { -1882, 10, -3 }, { -8793, 10, -4 }, { -2023, 10, -3 }, { -12309, 10, -4 }, { -9726, 10, -4 }, { -4631, 10, -4 }, { 366, 10, -3 }, { 3509, 10, -4 }, { -27739, 10, -4 }, { -23361, 10, -4 }, { 1672, 10, -4 }, { 16271, 10, -4 }, { -8006, 10, -4 }, { -7161, 10, -4 }, { 16823, 10, -4 }, { 14844, 10, -4 }, { -965, 10, -4 }, { 5269, 10, -4 }, { 25381, 10, -4 }, { 9571, 10, -4 }, { 2602, 10, -3 }, { 22745, 10, -4 }, { -7894, 10, -4 }, { -19114, 10, -4 }, { 3719, 10, -4 }, { -16103, 10, -4 }, { -36188, 10, -4 }, { -28815, 10, -4 }, { -17809, 10, -4 }, { 26431, 10, -4 }, { 17048, 10, -4 }, { -11179, 10, -4 }, { 615, 10, -3 }, { 35638, 10, -4 }, { 752, 10, -3 }, { 35097, 10, -4 }, { 30948, 10, -4 }, { -18167, 10, -4 }, { -27854, 10, -4 } }, z { { 743, 10, -3 }, { -6782, 10, -4 }, { 109, 10, -2 }, { -1242, 10, -4 }, { -9222, 10, -4 }, { -3982, 10, -4 }, { 10143, 10, -4 }, { 3774, 10, -4 }, { -3968, 10, -4 }, { -5483, 10, -4 }, { 12997, 10, -4 }, { 3127, 10, -4 }, { -1347, 10, -4 }, { -5761, 10, -4 }, { -12512, 10, -4 }, { -12964, 10, -4 }, { 6567, 10, -4 }, { -603, 10, -4 }, { 2215, 10, -4 }, { 6555, 10, -4 }, { 3772, 10, -4 }, { 1002, 10, -3 }, { -2831, 10, -4 }, { 7333, 10, -4 }, { 4074, 10, -4 }, { -8777, 10, -4 }, { -8106, 10, -4 }, { -5325, 10, -4 }, { 23751, 10, -4 }, { 12075, 10, -4 }, { 8954, 10, -4 }, { -11175, 10, -4 }, { -18298, 10, -4 }, { -19445, 10, -4 }, { 1758, 10, -4 }, { 447, 10, -3 }, { 17366, 10, -4 }, { -5626, 10, -4 }, { 10697, 10, -4 }, { 677, 10, -3 }, { -16099, 10, -4 }, { -10811, 10, -4 }, { -9954, 10, -4 }, { 1329, 10, -3 }, { 9568, 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 "04304C2A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1071523, 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 { 6125, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10209105 3 18120935002785827762", "10299344 5 8646768911128967105", "10319926 262 17458637730509657667", "10554248 39 18202283606756638038", "11089746 13 18334012792003234367", "11103572 155 10303552623340007389", "11186622 174 18410291368093650638", "12107183 9 18410289203741473946", "12128747 34 16951398811185709571", "12236239 1 18340768251737739474", "12422481 6 17967818262455504197", "12778500 126 17822007580246941280", "13103583 49 11963394016899179389", "13167372 99 18409730672818432392", "13785724 45 18123475978046208482", "13914758 101 18410289207382189923", "14117953 113 18341899558581068820", "14347424 109 18335977615509303688", "14428016 545 18336261254838457298", "14675019 173 17458629991121269036", "15142383 8 18187080655395544144", "15183329 4 18411987961473948745", "15238133 3 18041008362170336206", "15274700 208 16987422300612469272", "15419008 145 18188199897612994064", "15461852 350 17489585705322885103", "15537594 2 11097856332371714177", "18608769 82 9583508811348143997", "19302320 297 18335714819008668833", "19611394 137 17970080035942568419", "20105231 36 11674885459262126208", "20281389 69 18408608080231528185", "20511986 3 18130219480189425488", "20715895 44 18342461417369774484", "21033648 29 18130208459393183920", "21150785 3 14476956796485327475", "21196832 93 11023809704672439973", "21298829 104 18201163165701045833", "21344244 181 12035725376385128096", "21403212 168 18410849924327345658", "21774942 28 17774448161659015145", "21859007 373 18335700481779418676", "22122407 14 18261682557430615905", "22149856 69 10809333421781411796", "22950370 63 8358263627016135383", "23424782 7 11167931476742613022", "23559900 14 17273725181018295462", "2748736 6 18201721734655709521", "2838139 119 18409165511516100941", "2851757 15 18335139766173991021", "312425 54 17095522919808510546", "4073 2 17750240373459193378", "4144715 1 18115602559213829395", "5104073 3 18265894851402379634", "5372103 7 18042388151260319485", "57724786 102 17386573612458651028", "6299153 45 18409165476407140066", "6371009 1 18201442458444155585", "8863177 126 8285905857829986501", "99344 41 18341047424242324391", "9981440 41 18410304614210992859", "999808 66 10591755520370262277" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54136, 10, -2 }, { 2096, 10, -2 }, { 306, 10, -2 }, { 112, 10, -2 }, { 451, 10, -2 }, { 4, 10, -1 }, { -1, 10, -2 }, { 1093, 10, -2 }, { -384, 10, -2 }, { 53, 10, -2 }, { 82, 10, -2 }, { 4, 10, -1 }, { -22, 10, -2 }, { -52, 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 { 1212695, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2803, 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, 49, 58, 12, 79, 74, 71, 44, 73, 96, 19, 56, 41, 26, 94, 69, 95, 86, 11, 50, 13, 103, 102, 80, 22, 87, 53, 81, 89, 46, 65, 9, 64, 15, 60, 47, 78, 72, 82, 18, 48, 93, 67, 21, 39, 61, 84, 52, 4, 27, 32, 59, 62, 5, 76, 66, 90, 45, 83, 17, 55, 2, 34, 85, 104, 98, 36, 54, 30, 51, 33, 16, 6, 10, 29, 24, 8, 100, 57, 40, 101, 75, 88, 20, 63, 77, 97, 14, 37, 35, 31, 70, 3, 99, 23, 68, 43, 92, 38, 7, 28, 42, 91, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 0.58", "10 0.1", "11 0.4", "12 -0.15", "14 0.41", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.31", "19 -0.15", "2 -0.6", "20 0.1", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.47", "28 -0.15", "3 -0.71", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.71", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "5 -0.62", "6 -0.62", "7 -0.9", "8 0.29", "9 0.29" } }, { 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 { 4, 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 { "12", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "3 2 5 14 cation", "3 5 6 27 cation", "5 1 3 4 8 9 rings", "6 13 18 19 20 21 24 rings", "6 17 22 23 25 26 28 rings", "6 5 6 13 14 18 27 rings", "6 8 9 10 12 15 16 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }