PC-Compounds ::= { { id { id cid 60474586 }, 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 { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 20, 16, 24, 27, 26, 28, 15, 16, 44, 18, 20, 9, 10, 12, 29, 10, 11, 13, 30, 11, 14, 31, 32, 33, 34, 35, 13, 36, 37, 38, 39, 15, 40, 41, 42, 43, 17, 18, 45, 46, 19, 47, 21, 22, 23, 24, 48, 25, 49, 26, 26, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, 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, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 10, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 10, top 11, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 11, bottom 14, 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, 55, 56 }, conformers { { x { { 4867, 10, -4 }, { -25702, 10, -4 }, { 36841, 10, -4 }, { 5289, 10, -3 }, { -38548, 10, -4 }, { -3737, 10, -4 }, { -28291, 10, -4 }, { -14145, 10, -4 }, { -33398, 10, -4 }, { -23924, 10, -4 }, { -23236, 10, -4 }, { -14794, 10, -4 }, { -5099, 10, -4 }, { -34863, 10, -4 }, { -43746, 10, -4 }, { -29826, 10, -4 }, { -25982, 10, -4 }, { -13407, 10, -4 }, { -10539, 10, -4 }, { 6346, 10, -4 }, { 18349, 10, -4 }, { 2189, 10, -3 }, { 26402, 10, -4 }, { 33487, 10, -4 }, { 37996, 10, -4 }, { 4154, 10, -3 }, { 28074, 10, -4 }, { 60555, 10, -4 }, { -35767, 10, -4 }, { -8659, 10, -4 }, { -43194, 10, -4 }, { -19039, 10, -4 }, { -32052, 10, -4 }, { -28369, 10, -4 }, { -1741, 10, -3 }, { -1482, 10, -3 }, { -11903, 10, -4 }, { 2762, 10, -4 }, { -306, 10, -4 }, { -39377, 10, -4 }, { -25049, 10, -4 }, { -44782, 10, -4 }, { -53769, 10, -4 }, { -41431, 10, -4 }, { -34281, 10, -4 }, { -24492, 10, -4 }, { -16534, 10, -4 }, { 15335, 10, -4 }, { 24068, 10, -4 }, { 43736, 10, -4 }, { 32268, 10, -4 }, { 27682, 10, -4 }, { 18132, 10, -4 }, { 69214, 10, -4 }, { 54946, 10, -4 }, { 64459, 10, -4 } }, y { { -23213, 10, -4 }, { -2092, 10, -3 }, { 16, 10, -3 }, { 10981, 10, -4 }, { -10562, 10, -4 }, { -19263, 10, -4 }, { 3301, 10, -3 }, { 22341, 10, -4 }, { 18415, 10, -4 }, { 34033, 10, -4 }, { 10981, 10, -4 }, { 3457, 10, -3 }, { 26928, 10, -4 }, { 1238, 10, -3 }, { -11, 10, -4 }, { -20293, 10, -4 }, { -30214, 10, -4 }, { -26432, 10, -4 }, { -29505, 10, -4 }, { -17003, 10, -4 }, { -9789, 10, -4 }, { -825, 10, -3 }, { -4357, 10, -4 }, { -1279, 10, -4 }, { 2615, 10, -4 }, { 4153, 10, -4 }, { -5693, 10, -4 }, { 16216, 10, -4 }, { 40343, 10, -4 }, { 19814, 10, -4 }, { 18194, 10, -4 }, { 43534, 10, -4 }, { 32186, 10, -4 }, { 6139, 10, -4 }, { 3462, 10, -4 }, { 30681, 10, -4 }, { 45135, 10, -4 }, { 33652, 10, -4 }, { 18557, 10, -4 }, { 19812, 10, -4 }, { 9876, 10, -4 }, { -3665, 10, -4 }, { 2396, 10, -4 }, { -10808, 10, -4 }, { -31411, 10, -4 }, { -39959, 10, -4 }, { -34962, 10, -4 }, { -12679, 10, -4 }, { -4958, 10, -4 }, { 6617, 10, -4 }, { -357, 10, -3 }, { -16594, 10, -4 }, { -1102, 10, -4 }, { 21316, 10, -4 }, { 2374, 10, -3 }, { 8238, 10, -4 } }, z { { -25372, 10, -4 }, { 21642, 10, -4 }, { 23997, 10, -4 }, { 4047, 10, -4 }, { 5299, 10, -4 }, { -1317, 10, -4 }, { -958, 10, -4 }, { -14447, 10, -4 }, { -47, 10, -3 }, { -15606, 10, -4 }, { -9385, 10, -4 }, { 6251, 10, -4 }, { -2879, 10, -4 }, { 13404, 10, -4 }, { 13551, 10, -4 }, { 10089, 10, -4 }, { -72, 10, -3 }, { -809, 10, -3 }, { -21226, 10, -4 }, { -9443, 10, -4 }, { -5925, 10, -4 }, { 7478, 10, -4 }, { -15936, 10, -4 }, { 10872, 10, -4 }, { -12541, 10, -4 }, { 862, 10, -4 }, { 33605, 10, -4 }, { -6784, 10, -4 }, { 2148, 10, -4 }, { -23542, 10, -4 }, { -5458, 10, -4 }, { -18017, 10, -4 }, { -2271, 10, -3 }, { -17768, 10, -4 }, { -404, 10, -3 }, { 16467, 10, -4 }, { 6733, 10, -4 }, { -6494, 10, -4 }, { 2294, 10, -4 }, { 20093, 10, -4 }, { 17612, 10, -4 }, { 23827, 10, -4 }, { 985, 10, -3 }, { -4437, 10, -4 }, { -7788, 10, -4 }, { 408, 10, -3 }, { -28374, 10, -4 }, { 14904, 10, -4 }, { -26523, 10, -4 }, { -20829, 10, -4 }, { 43496, 10, -4 }, { 32607, 10, -4 }, { 33332, 10, -4 }, { -2432, 10, -4 }, { -12432, 10, -4 }, { -13194, 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 "039AC4DA00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 873593, 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 { 40602, 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 { "10165383 225 17774738518395562706", "11014199 57 17478609465738283350", "11112241 14 17845363376512243241", "11221954 11 18124314900653028151", "11421498 54 18042121123862365618", "11595378 159 18260260876121561338", "12104220 1 17458625687938304540", "12156800 1 16470565991465101959", "12596602 18 17531247300627359650", "12788726 201 18261380195827458411", "133893 2 17256231074330436623", "13402501 40 18343029856692404761", "13583140 156 17240473693998818644", "13726171 33 18338811043552143360", "14081887 123 18409452453553513093", "144659 39 17895752872883342625", "14840074 17 18263943174991669757", "15403338 16 17604433036914557659", "17492 54 18195217037204051599", "17974551 9 17899405390138810043", "20511986 3 17313094229120865797", "21033648 29 17632303427079255435", "21591340 35 16899327946065286769", "21860390 5 8970605794488255651", "23559900 14 17472699131319573741", "23598288 3 18261374638345414810", "238 59 17627224555400171847", "24771293 8 18342472426573767049", "25019877 29 16700633383703313247", "35225 105 18192685943518452331", "445580 44 18053350422741361795", "469060 322 18262246628496933003", "5252454 2 17917713491512554730", "7808743 9 18413386549455846724", "9925002 15 17125925705313530015" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55251, 10, -2 }, { 931, 10, -2 }, { 446, 10, -2 }, { 246, 10, -2 }, { 998, 10, -2 }, { 77, 10, -2 }, { 119, 10, -2 }, { 462, 10, -2 }, { 283, 10, -2 }, { -487, 10, -2 }, { -188, 10, -2 }, { 114, 10, -2 }, { -1, 10, 0 }, { 92, 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 { 1172859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3135, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 39, 15, 34, 27, 5, 52, 19, 64, 76, 77, 63, 67, 58, 26, 68, 16, 12, 8, 55, 57, 7, 29, 51, 66, 20, 11, 50, 40, 54, 73, 25, 17, 14, 22, 43, 18, 82, 3, 49, 1, 23, 6, 45, 59, 60, 46, 56, 69, 42, 75, 37, 38, 53, 44, 36, 71, 10, 47, 9, 32, 41, 61, 72, 13, 30, 79, 65, 74, 24, 81, 2, 62, 21, 35, 83, 70, 33, 80, 28, 31, 48, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "15 0.3", "16 0.57", "17 0.24", "18 0.05", "19 -0.11", "2 -0.57", "20 0.33", "21 0.05", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.08", "27 0.28", "28 0.28", "3 -0.36", "4 -0.36", "44 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "6 -0.57" } }, { 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 { 1, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 6 18 19 20 rings", "6 21 22 23 24 25 26 rings", "7 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }