PC-Compounds ::= { { id { id cid 18083820 }, 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 }, element { br, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 21, 12, 17, 8, 11, 9, 9, 12, 29, 12, 13, 14, 24, 9, 10, 25, 26, 27, 28, 15, 16, 14, 17, 20, 18, 30, 19, 31, 32, 21, 33, 21, 34, 22, 35, 23, 36, 24, 37, 38 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 25, 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 }, conformers { { x { { 73968, 10, -4 }, { -18592, 10, -4 }, { 2966, 10, -3 }, { 261, 10, -3 }, { 335, 10, -4 }, { -21679, 10, -4 }, { -56297, 10, -4 }, { 21417, 10, -4 }, { 7024, 10, -4 }, { 22532, 10, -4 }, { 39708, 10, -4 }, { -12984, 10, -4 }, { -33704, 10, -4 }, { -45149, 10, -4 }, { 36628, 10, -4 }, { 53, 10, -1 }, { -33969, 10, -4 }, { 46839, 10, -4 }, { 63211, 10, -4 }, { -4436, 10, -3 }, { 60131, 10, -4 }, { -55749, 10, -4 }, { -67412, 10, -4 }, { -67168, 10, -4 }, { 24772, 10, -4 }, { 1626, 10, -3 }, { 32911, 10, -4 }, { 19417, 10, -4 }, { 526, 10, -3 }, { 26314, 10, -4 }, { 55453, 10, -4 }, { -42043, 10, -4 }, { 44268, 10, -4 }, { 73517, 10, -4 }, { -35295, 10, -4 }, { -5554, 10, -3 }, { -76408, 10, -4 }, { -76003, 10, -4 } }, y { { -26076, 10, -4 }, { 6507, 10, -4 }, { 10509, 10, -4 }, { 9366, 10, -4 }, { 10635, 10, -4 }, { 3434, 10, -4 }, { -6402, 10, -4 }, { 16323, 10, -4 }, { 11621, 10, -4 }, { 31479, 10, -4 }, { 2222, 10, -4 }, { 6803, 10, -4 }, { 369, 10, -4 }, { -3689, 10, -4 }, { -9249, 10, -4 }, { 5251, 10, -4 }, { 1452, 10, -4 }, { -17689, 10, -4 }, { -3188, 10, -4 }, { -464, 10, -3 }, { -14658, 10, -4 }, { -8628, 10, -4 }, { -11505, 10, -4 }, { -10249, 10, -4 }, { 13353, 10, -4 }, { 36337, 10, -4 }, { 34665, 10, -4 }, { 35101, 10, -4 }, { 12906, 10, -4 }, { -11788, 10, -4 }, { 14176, 10, -4 }, { -363, 10, -4 }, { -26595, 10, -4 }, { -68, 10, -3 }, { -2412, 10, -4 }, { -9494, 10, -4 }, { -14631, 10, -4 }, { -12375, 10, -4 } }, z { { 7965, 10, -4 }, { 27111, 10, -4 }, { -11015, 10, -4 }, { -14261, 10, -4 }, { 9121, 10, -4 }, { 163, 10, -3 }, { 7208, 10, -4 }, { -1038, 10, -4 }, { -3032, 10, -4 }, { -1814, 10, -4 }, { -6711, 10, -4 }, { 10896, 10, -4 }, { 7696, 10, -4 }, { 59, 10, -4 }, { 604, 10, -4 }, { -9662, 10, -4 }, { 21443, 10, -4 }, { 4969, 10, -4 }, { -5298, 10, -4 }, { -13742, 10, -4 }, { 2017, 10, -4 }, { -2065, 10, -3 }, { -13646, 10, -4 }, { 151, 10, -4 }, { 8996, 10, -4 }, { 5726, 10, -4 }, { -378, 10, -4 }, { -11676, 10, -4 }, { 17719, 10, -4 }, { 2896, 10, -4 }, { -15354, 10, -4 }, { 28403, 10, -4 }, { 10646, 10, -4 }, { -7677, 10, -4 }, { -19273, 10, -4 }, { -31472, 10, -4 }, { -18823, 10, -4 }, { 6079, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0113EFEC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 606027, 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 { "10 15 14261344752696564134", "10319926 262 15625393303231822630", "10429389 16 16806440297686380366", "10447042 23 18260833687884175630", "106641 1 17275099553504871504", "10670039 82 15213290898975283983", "10753850 27 18131631205769367251", "10835480 77 16733275646332667964", "10883706 17 18196927993119576007", "11088757 655 16486108747843898247", "11443803 9 17273421793604763236", "12166972 35 18201999953683388392", "12236239 1 17988650708939804337", "12555020 224 18187087264859843163", "12596602 18 17489587840549385282", "12616971 3 17988374753555218833", "12670543 26 16660359272945386197", "12760667 363 18114750317959650440", "12954195 1 17241320275129075437", "13177829 20 16917060071561653442", "13533116 47 18201437029868971064", "13668630 136 18333453148884889875", "13914758 101 18410294679866870297", "14068700 675 18131066030501050473", "14251752 14 18273495663958767241", "14341114 176 13614525143261554858", "14931854 50 16660930955353804874", "15052358 14 15936130742227851906", "15119646 104 18410579448534864419", "15183329 4 16732978695913380425", "15188451 53 17632573842456441290", "15320294 125 17704066313772989007", "15519825 34 17274524491280289990", "17349148 13 17989215862332572957", "1768 4 12103548798272936434", "17857418 61 18202285813979437261", "18222031 100 18272941509734410468", "20028762 73 17989207040781633678", "20621476 91 16128654158936272675", "21307412 95 17168435882569700218", "21315764 119 14490476340353708674", "2132832 1 17988650708998411905", "21637258 2 18342735200524216872", "22061861 79 17894912944635737463", "2215653 11 17530965795348312416", "22224240 67 12895070717495965309", "22393880 68 17240765141794333563", "23081809 10 18338529572853912608", "23389318 12 18260836978299116806", "23559900 14 17386011722840113156", "3004659 81 17703516596408304821", "3014063 24 18340204099256830638", "312425 54 15338855139741999311", "314194 84 18409176493673461498", "3882209 13 16303698428972253802", "397830 11 11959725014689410045", "4015057 19 18115036297787901193", "4098825 35 18261391127547744909", "437815 12 17313104150552706028", "5104073 3 16056039211846941035", "5283384 97 18335137557975907666", "5364581 5 14117217517000313619", "559249 180 18131352986652199609", "5718773 13 18188767233413781338", "59682541 35 13614232715944471711", "59682541 52 18187359956633474245", "96874 4 18202273706298598238", "9953998 17 14548734010874221999" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47702, 10, -2 }, { 2046, 10, -2 }, { 217, 10, -2 }, { 187, 10, -2 }, { 262, 10, -2 }, { 6, 10, -1 }, { 72, 10, -2 }, { -1647, 10, -2 }, { -333, 10, -2 }, { 343, 10, -2 }, { -2, 10, -2 }, { -245, 10, -2 }, { 13, 10, -2 }, { -292, 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 { 1000855, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2745, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 116, 79, 115, 113, 117, 122, 42, 10, 121, 103, 133, 112, 130, 9, 111, 127, 87, 132, 27, 124, 99, 88, 61, 32, 119, 73, 136, 48, 43, 46, 17, 66, 90, 29, 19, 114, 131, 72, 63, 30, 83, 97, 15, 62, 36, 134, 47, 128, 21, 129, 14, 80, 28, 118, 123, 24, 110, 85, 7, 38, 125, 11, 18, 100, 82, 104, 81, 55, 92, 64, 70, 34, 4, 5, 77, 74, 33, 120, 75, 107, 94, 26, 37, 106, 2, 31, 69, 91, 78, 54, 12, 49, 3, 105, 71, 56, 67, 39, 95, 57, 23, 89, 65, 16, 60, 8, 35, 98, 58, 20, 52, 108, 51, 135, 41, 68, 40, 126, 53, 59, 6, 109, 102, 86, 25, 84, 22, 50, 96, 76, 45, 44, 93, 101, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.11", "11 0.08", "12 0.44", "13 0.17", "14 0.36", "15 -0.15", "16 -0.15", "17 -0.11", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.11", "22 -0.15", "23 -0.15", "24 0.16", "29 0.37", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.49", "6 -0.57", "7 -0.62", "8 0.34", "9 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 { 6, 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 { "8", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 acceptor", "5 2 6 12 13 17 rings", "6 11 15 16 18 19 21 rings", "6 7 14 20 22 23 24 rings" } } }, count { heavy-atom 24, 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 3 } } }