PC-Compounds ::= { { id { id cid 44754606 }, 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 }, element { s, o, 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, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 22, 11, 24, 27, 23, 11, 12, 13, 20, 22, 22, 23, 41, 9, 10, 11, 28, 10, 29, 30, 31, 32, 14, 33, 34, 15, 16, 15, 35, 36, 17, 19, 37, 18, 38, 19, 20, 39, 21, 40, 24, 25, 26, 42, 27, 43, 44 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 28098, 10, -4 }, { -48782, 10, -4 }, { 68925, 10, -4 }, { 3861, 10, -3 }, { -46437, 10, -4 }, { 17898, 10, -4 }, { 41937, 10, -4 }, { -68168, 10, -4 }, { -77404, 10, -4 }, { -7731, 10, -3 }, { -53455, 10, -4 }, { -52262, 10, -4 }, { -3259, 10, -3 }, { -40736, 10, -4 }, { -28994, 10, -4 }, { -23069, 10, -4 }, { -15869, 10, -4 }, { -6233, 10, -4 }, { -9813, 10, -4 }, { 7454, 10, -4 }, { 1101, 10, -3 }, { 29246, 10, -4 }, { 46022, 10, -4 }, { 60686, 10, -4 }, { 67998, 10, -4 }, { 81603, 10, -4 }, { 81635, 10, -4 }, { -70804, 10, -4 }, { -73197, 10, -4 }, { -85937, 10, -4 }, { -85807, 10, -4 }, { -73245, 10, -4 }, { -5786, 10, -3 }, { -5928, 10, -3 }, { -42288, 10, -4 }, { -39547, 10, -4 }, { -25501, 10, -4 }, { -13458, 10, -4 }, { -2372, 10, -4 }, { 4818, 10, -4 }, { 49297, 10, -4 }, { 64067, 10, -4 }, { 90298, 10, -4 }, { 89449, 10, -4 } }, y { { 27814, 10, -4 }, { -23446, 10, -4 }, { 832, 10, -4 }, { -16876, 10, -4 }, { -919, 10, -4 }, { 4613, 10, -4 }, { 5952, 10, -4 }, { -12058, 10, -4 }, { -7331, 10, -4 }, { -21794, 10, -4 }, { -12719, 10, -4 }, { 11919, 10, -4 }, { 906, 10, -4 }, { 21844, 10, -4 }, { 13971, 10, -4 }, { -8115, 10, -4 }, { 18321, 10, -4 }, { 9323, 10, -4 }, { -3799, 10, -4 }, { 1351, 10, -3 }, { 26537, 10, -4 }, { 11047, 10, -4 }, { -7351, 10, -4 }, { -975, 10, -3 }, { -21175, 10, -4 }, { -17368, 10, -4 }, { -3888, 10, -4 }, { -9575, 10, -4 }, { -4748, 10, -4 }, { -1332, 10, -4 }, { -25518, 10, -4 }, { -28887, 10, -4 }, { 10426, 10, -4 }, { 15362, 10, -4 }, { 30899, 10, -4 }, { 24518, 10, -4 }, { -18307, 10, -4 }, { 28494, 10, -4 }, { -10874, 10, -4 }, { 35218, 10, -4 }, { 12798, 10, -4 }, { -31037, 10, -4 }, { -2366, 10, -3 }, { 3413, 10, -4 } }, z { { 6015, 10, -4 }, { 2935, 10, -4 }, { 87, 10, -3 }, { -3064, 10, -4 }, { -2799, 10, -4 }, { 924, 10, -4 }, { 1788, 10, -4 }, { -3455, 10, -4 }, { 7386, 10, -4 }, { 3387, 10, -4 }, { -725, 10, -4 }, { -7215, 10, -4 }, { -892, 10, -4 }, { -9094, 10, -4 }, { -4264, 10, -4 }, { 3619, 10, -4 }, { -323, 10, -3 }, { 1323, 10, -4 }, { 4718, 10, -4 }, { 2525, 10, -4 }, { 533, 10, -3 }, { 2545, 10, -4 }, { -893, 10, -4 }, { -1325, 10, -4 }, { -3613, 10, -4 }, { -2768, 10, -4 }, { -26, 10, -4 }, { -13693, 10, -4 }, { 17028, 10, -4 }, { 4469, 10, -4 }, { -2212, 10, -4 }, { 10488, 10, -4 }, { -16511, 10, -4 }, { 467, 10, -4 }, { -3153, 10, -4 }, { -19641, 10, -4 }, { 6357, 10, -4 }, { -616, 10, -3 }, { 8322, 10, -4 }, { 7117, 10, -4 }, { 3356, 10, -4 }, { -5635, 10, -4 }, { -4003, 10, -4 }, { 1499, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02AAE6AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 626459, 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 { 40684, 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 11383837073668468415", "10411042 1 18412263938898269576", "10670039 82 16805599244474140645", "11315181 36 18342739589707012968", "11524674 6 17132114667419433295", "11963148 33 18339634548071174630", "12166972 35 18259988188442742748", "125118 31 10375861996845493306", "12516196 113 18272929402432560608", "12592606 108 18271804666219593399", "13533116 47 18201438142038705905", "13668630 136 18341332210976476078", "13673619 4 18407760343555024581", "13685833 64 18413671314108084408", "13690498 29 18260260833303874237", "13885169 127 18412545375694586465", "14178184 131 18131064991393953823", "14294032 229 16951674798096829893", "15183329 4 17022619754743318178", "15198563 99 17458328742573875741", "15419008 91 18265591274382129524", "17134984 74 17894628146172381546", "18603816 31 17417521523808010623", "18608769 82 18410009952914237707", "18643901 69 18187366524018115527", "19301679 30 17274555213328349524", "20105231 36 17822016437071198171", "2026 5 18340768156869203110", "20554085 129 12540695977202892972", "20691028 202 8862354524433627158", "21033650 10 16950556632993478813", "21049683 271 18411420635862112436", "21130935 74 18127691741780958595", "21150785 3 15502093059743793675", "21267235 1 18408605872644796161", "21623969 137 17918276429092576318", "21682296 61 18411703201442978835", "22224240 67 10735878365533822128", "23522609 53 18123786185494513841", "23559900 14 18411692206148100296", "23576562 1 13262980557839384771", "3004659 81 18187362121814137688", "3178227 256 17846779620296949310", "335352 9 18337666430846799109", "3383291 50 18410853278317333898", "439807 62 18335706052415168182", "4461854 278 17561085826040087590", "465052 167 18202565077602086676", "5104073 3 18060418019208117425", "54039377 194 18413673517109984774", "5718773 13 18412824715534539383", "59682541 35 18131057240000389810", "59755656 215 18113330930163729811", "6138700 20 18408885127039187603", "636775 8 18334864921825568854", "6691757 9 15195276530762948149", "9953998 17 12391508685272075703", "9962374 69 18270953669366603670", "999808 66 18410576188928915423" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 2472, 10, -2 }, { 28, 10, -1 }, { 76, 10, -2 }, { 1478, 10, -2 }, { 72, 10, -2 }, { -1, 10, -2 }, { -2018, 10, -2 }, { -84, 10, -2 }, { -18, 10, -2 }, { 9, 10, -2 }, { -42, 10, -2 }, { 14, 10, -2 }, { 178, 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 { 1153266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2889, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 58, 65, 53, 46, 37, 51, 45, 48, 32, 57, 24, 76, 11, 73, 56, 81, 52, 2, 70, 64, 78, 12, 44, 72, 16, 71, 6, 43, 7, 80, 63, 54, 20, 14, 34, 47, 49, 61, 74, 27, 13, 15, 21, 42, 29, 26, 69, 59, 50, 82, 39, 19, 35, 33, 31, 60, 38, 68, 23, 66, 67, 25, 55, 75, 17, 79, 40, 9, 18, 62, 36, 8, 10, 5, 28, 3, 22, 4, 41, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 -0.2", "11 0.63", "12 0.3", "13 0.12", "14 0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.05", "19 -0.15", "2 -0.57", "20 0.17", "21 -0.11", "22 0.44", "23 0.71", "24 0.05", "25 -0.15", "26 -0.15", "27 -0.01", "28 0.1", "29 0.1", "3 -0.28", "30 0.1", "31 0.1", "32 0.1", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "5 -0.48", "6 -0.57", "7 -0.49", "8 -0.1", "9 -0.2" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 6 20 21 22 rings", "5 3 24 25 26 27 rings", "5 5 12 13 14 15 rings", "6 13 15 16 17 18 19 rings" } } }, count { heavy-atom 27, 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 3 } } }