PC-Compounds ::= { { id { id cid 57401284 }, 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 }, element { cl, s, o, o, 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, 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, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 16, 22, 24, 52, 24, 10, 12, 13, 8, 14, 40, 19, 22, 9, 10, 31, 11, 32, 33, 34, 35, 12, 36, 37, 38, 39, 15, 17, 16, 41, 42, 18, 43, 19, 20, 44, 21, 24, 23, 21, 45, 46, 25, 47, 48, 49, 26, 27, 28, 50, 29, 51, 30, 53, 30, 54 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 31, 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 }, conformers { { x { { -96904, 10, -4 }, { -3343, 10, -3 }, { 87735, 10, -4 }, { 81271, 10, -4 }, { 36381, 10, -4 }, { -92, 10, -3 }, { -45418, 10, -4 }, { 1283, 10, -3 }, { 16324, 10, -4 }, { 22455, 10, -4 }, { 30837, 10, -4 }, { 4038, 10, -3 }, { 46312, 10, -4 }, { -10361, 10, -4 }, { 57519, 10, -4 }, { -2462, 10, -3 }, { 44997, 10, -4 }, { 67411, 10, -4 }, { -32597, 10, -4 }, { 54891, 10, -4 }, { 66098, 10, -4 }, { -46972, 10, -4 }, { -28649, 10, -4 }, { 79093, 10, -4 }, { -59081, 10, -4 }, { -58595, 10, -4 }, { -71263, 10, -4 }, { -70291, 10, -4 }, { -8296, 10, -3 }, { -82473, 10, -4 }, { 13995, 10, -4 }, { 9939, 10, -4 }, { 1486, 10, -3 }, { 20188, 10, -4 }, { 20965, 10, -4 }, { 33427, 10, -4 }, { 32012, 10, -4 }, { 50529, 10, -4 }, { 40359, 10, -4 }, { -2183, 10, -4 }, { -941, 10, -3 }, { -8355, 10, -4 }, { 58463, 10, -4 }, { 36487, 10, -4 }, { 53883, 10, -4 }, { 7356, 10, -3 }, { -20485, 10, -4 }, { -37028, 10, -4 }, { -25333, 10, -4 }, { -49423, 10, -4 }, { -71899, 10, -4 }, { 95575, 10, -4 }, { -69764, 10, -4 }, { -92384, 10, -4 } }, y { { 286, 10, -2 }, { 1794, 10, -4 }, { 23125, 10, -4 }, { 6401, 10, -4 }, { -7432, 10, -4 }, { -10808, 10, -4 }, { -15162, 10, -4 }, { -12849, 10, -4 }, { -27736, 10, -4 }, { -4592, 10, -4 }, { -29834, 10, -4 }, { -21574, 10, -4 }, { 2054, 10, -4 }, { -13973, 10, -4 }, { 2984, 10, -4 }, { -11986, 10, -4 }, { 10577, 10, -4 }, { 12437, 10, -4 }, { -19823, 10, -4 }, { 20029, 10, -4 }, { 2096, 10, -3 }, { -3834, 10, -4 }, { -32537, 10, -4 }, { 13412, 10, -4 }, { 403, 10, -3 }, { 17522, 10, -4 }, { -1864, 10, -4 }, { 25121, 10, -4 }, { 5733, 10, -4 }, { 19226, 10, -4 }, { -9278, 10, -4 }, { -33628, 10, -4 }, { -31663, 10, -4 }, { 6049, 10, -4 }, { -6892, 10, -4 }, { -40452, 10, -4 }, { -26997, 10, -4 }, { -22978, 10, -4 }, { -25327, 10, -4 }, { -1038, 10, -4 }, { -24419, 10, -4 }, { -7812, 10, -4 }, { -3557, 10, -4 }, { 10031, 10, -4 }, { 2664, 10, -3 }, { 28454, 10, -4 }, { -3091, 10, -3 }, { -36977, 10, -4 }, { -39788, 10, -4 }, { 2278, 10, -3 }, { -12369, 10, -4 }, { 23703, 10, -4 }, { 3564, 10, -3 }, { 1007, 10, -4 } }, z { { -1271, 10, -4 }, { -9648, 10, -4 }, { -5272, 10, -4 }, { -19243, 10, -4 }, { 2114, 10, -4 }, { 1709, 10, -4 }, { 5749, 10, -4 }, { -2809, 10, -4 }, { -2287, 10, -4 }, { 5833, 10, -4 }, { -6487, 10, -4 }, { 2102, 10, -4 }, { 4843, 10, -4 }, { -8898, 10, -4 }, { -341, 10, -3 }, { -449, 10, -3 }, { 15807, 10, -4 }, { -698, 10, -4 }, { 3583, 10, -4 }, { 18519, 10, -4 }, { 10267, 10, -4 }, { -736, 10, -4 }, { 9983, 10, -4 }, { -9307, 10, -4 }, { -864, 10, -4 }, { -4371, 10, -4 }, { 2513, 10, -4 }, { -4497, 10, -4 }, { 2387, 10, -4 }, { -1118, 10, -4 }, { -13143, 10, -4 }, { -8954, 10, -4 }, { 786, 10, -3 }, { 4333, 10, -4 }, { 16468, 10, -4 }, { -5706, 10, -4 }, { -17023, 10, -4 }, { -1789, 10, -4 }, { 12414, 10, -4 }, { 4371, 10, -4 }, { -1207, 10, -3 }, { -17761, 10, -4 }, { -12049, 10, -4 }, { 22535, 10, -4 }, { 27078, 10, -4 }, { 12748, 10, -4 }, { 1709, 10, -3 }, { 15455, 10, -4 }, { 2484, 10, -4 }, { -6839, 10, -4 }, { 5248, 10, -4 }, { -11142, 10, -4 }, { -7191, 10, -4 }, { 5035, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BDFC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 791121, 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 { 55879, 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 17967813851423461043", "10168742 298 12966833656073424645", "10670039 82 15123521293416102779", "10835480 77 18413105052898492803", "11181472 205 17488471772001901081", "11409948 41 15841003161594636772", "11409948 8 18261685835809065321", "11607047 141 17533208674663235058", "11828532 37 10807636939654005965", "11991303 11 16271633573107342647", "12098696 120 18202563999480736936", "12539765 74 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"212700 22 8358258133954229649", "21424621 283 18260828172977798163", "21585482 111 18337106774690487349", "22002106 203 10737581556986804673", "23576562 1 16987699355850942705", "24771293 8 18260828203179323103", "2851757 41 9007061291886899873", "3627633 1 17622995112348059239", "3711267 37 18336840770165014068", "3918712 181 18200867487526236568", "4073 2 18260551130212697251", "4169191 19 18343021069558653761", "504579 68 16774078479240817658", "5080951 261 16588302848173233459", "57527293 21 18041265622117105294", "5758199 1 17749389273474734235", "59682541 52 16558757815245491630", "636775 72 18336827486701436629", "6438161 24 9943806677368773884", "6691757 9 16298662893181299387", "9689198 14 18343022207028518716", "9962374 69 10881695632037590817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59642, 10, -2 }, { 3127, 10, -2 }, { 35, 10, -1 }, { 116, 10, -2 }, { 1276, 10, -2 }, { 95, 10, -2 }, { 8, 10, -2 }, { -3283, 10, -2 }, { -325, 10, -2 }, { 6, 10, -1 }, { 31, 10, -2 }, { -204, 10, -2 }, { -31, 10, -2 }, { 152, 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 { 1263278, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3366, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 133, 112, 68, 79, 40, 125, 93, 74, 117, 26, 9, 99, 106, 18, 64, 58, 42, 121, 63, 126, 82, 81, 108, 52, 70, 111, 47, 83, 41, 5, 97, 118, 122, 65, 100, 88, 25, 120, 44, 34, 10, 66, 101, 86, 96, 105, 73, 67, 130, 7, 57, 36, 92, 129, 54, 98, 62, 61, 107, 131, 17, 51, 38, 110, 78, 33, 30, 45, 119, 114, 27, 84, 53, 29, 80, 124, 2, 8, 23, 113, 89, 85, 35, 59, 128, 14, 32, 90, 76, 6, 115, 16, 4, 12, 39, 75, 49, 46, 123, 13, 48, 55, 87, 60, 24, 103, 3, 116, 104, 21, 56, 77, 94, 31, 91, 109, 95, 11, 28, 69, 71, 19, 134, 132, 22, 15, 135, 102, 37, 20, 43, 50, 72, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 0.37", "12 0.37", "13 0.1", "14 0.45", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.09", "19 0.05", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.33", "23 0.18", "24 0.63", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.18", "4 -0.57", "40 0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.5", "53 0.15", "54 0.15", "6 -0.9", "7 -0.57", "8 0.27" } }, { 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 { 72, 10, -1 } }, { 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "1 7 acceptor", "3 3 4 24 anion", "5 2 7 16 19 22 rings", "6 13 15 17 18 20 21 rings", "6 25 26 27 28 29 30 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 30, 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 1 } } }