PC-Compounds ::= { { id { id cid 54858721 }, 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 { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 9, 12, 22, 23, 21, 9, 13, 14, 21, 37, 8, 9, 29, 30, 10, 11, 15, 31, 16, 32, 13, 17, 18, 15, 16, 33, 34, 19, 35, 20, 36, 20, 38, 39, 22, 40, 41, 24, 25, 26, 42, 27, 43, 28, 44, 28, 45 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 { { -95375, 10, -4 }, { 57199, 10, -4 }, { -47634, 10, -4 }, { -22661, 10, -4 }, { 496, 10, -2 }, { -15456, 10, -4 }, { 40746, 10, -4 }, { 25769, 10, -4 }, { 48633, 10, -4 }, { 19798, 10, -4 }, { 18, 10, -1 }, { 62872, 10, -4 }, { 57735, 10, -4 }, { -1711, 10, -4 }, { 6058, 10, -4 }, { 4261, 10, -4 }, { 71263, 10, -4 }, { 61134, 10, -4 }, { 7447, 10, -3 }, { 69483, 10, -4 }, { -24804, 10, -4 }, { -38828, 10, -4 }, { -5878, 10, -3 }, { -64539, 10, -4 }, { -64336, 10, -4 }, { -75849, 10, -4 }, { -75645, 10, -4 }, { -81402, 10, -4 }, { 42432, 10, -4 }, { 44323, 10, -4 }, { 25741, 10, -4 }, { 22548, 10, -4 }, { 1539, 10, -4 }, { -1086, 10, -4 }, { 75193, 10, -4 }, { 57293, 10, -4 }, { -19047, 10, -4 }, { 8095, 10, -3 }, { 72085, 10, -4 }, { -38475, 10, -4 }, { -41728, 10, -4 }, { -60669, 10, -4 }, { -5989, 10, -3 }, { -80268, 10, -4 }, { -79867, 10, -4 } }, y { { -23405, 10, -4 }, { 7293, 10, -4 }, { 4455, 10, -4 }, { 561, 10, -3 }, { -289, 10, -4 }, { 15278, 10, -4 }, { 21753, 10, -4 }, { 20024, 10, -4 }, { 9405, 10, -4 }, { 24026, 10, -4 }, { 14434, 10, -4 }, { -7984, 10, -4 }, { -10335, 10, -4 }, { 16857, 10, -4 }, { 22445, 10, -4 }, { 12851, 10, -4 }, { -17221, 10, -4 }, { -22367, 10, -4 }, { -29048, 10, -4 }, { -31608, 10, -4 }, { 9923, 10, -4 }, { 9925, 10, -4 }, { -2061, 10, -4 }, { 1837, 10, -4 }, { -12568, 10, -4 }, { -4772, 10, -4 }, { -19178, 10, -4 }, { -15279, 10, -4 }, { 25394, 10, -4 }, { 29907, 10, -4 }, { 28378, 10, -4 }, { 11286, 10, -4 }, { 25607, 10, -4 }, { 8448, 10, -4 }, { -15289, 10, -4 }, { -24469, 10, -4 }, { 18436, 10, -4 }, { -36333, 10, -4 }, { -40862, 10, -4 }, { 3959, 10, -4 }, { 20248, 10, -4 }, { 10132, 10, -4 }, { -15644, 10, -4 }, { -159, 10, -3 }, { -27345, 10, -4 } }, z { { 11419, 10, -4 }, { 13372, 10, -4 }, { -8775, 10, -4 }, { -16152, 10, -4 }, { -1008, 10, -3 }, { 4094, 10, -4 }, { -3301, 10, -4 }, { -1325, 10, -4 }, { -1282, 10, -4 }, { 10628, 10, -4 }, { -11473, 10, -4 }, { 774, 10, -3 }, { -5049, 10, -4 }, { 2284, 10, -4 }, { 12433, 10, -4 }, { -9669, 10, -4 }, { 14177, 10, -4 }, { -11607, 10, -4 }, { 7467, 10, -4 }, { -5258, 10, -4 }, { -4864, 10, -4 }, { 821, 10, -4 }, { -4057, 10, -4 }, { 8036, 10, -4 }, { -11359, 10, -4 }, { 12826, 10, -4 }, { -6569, 10, -4 }, { 5524, 10, -4 }, { -1353, 10, -3 }, { 3127, 10, -4 }, { 18618, 10, -4 }, { -20829, 10, -4 }, { 218, 10, -2 }, { -17969, 10, -4 }, { 24111, 10, -4 }, { -21549, 10, -4 }, { 1308, 10, -3 }, { 12271, 10, -4 }, { -10323, 10, -4 }, { 1003, 10, -3 }, { 3068, 10, -4 }, { 13881, 10, -4 }, { -20785, 10, -4 }, { 22234, 10, -4 }, { -12368, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034513E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 757807, 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 { 4068, 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 { "10 15 15554450725432485505", "10066227 49 18334575754931481795", "10533779 47 18411427245921458427", "10740516 88 18335992973474499866", "11386260 185 15791739632847510310", "11387372 6 18261392300000567727", "11991303 11 14923951179994524793", "125118 31 10519991464917065671", "12539765 74 11097843078509340577", "13533116 47 18413669128329018040", "1361 4 18337953518533005287", "13668630 136 18113894953109713145", "13782708 43 18335698356039736149", "13944108 23 9439109971886914018", "14251757 52 9295289434781218052", "14400156 162 18411145728047789499", "14537116 161 13407072617764200438", "14565420 104 11887956536528415668", "14598715 104 12751246870189893755", "14931854 50 13190345634666261686", "15131766 46 8862643674162714626", "15198563 99 16733251392947760365", "15352257 5 18335139830050173051", "15455200 100 17028797730572683234", "15475509 35 18201431476861041368", "15510800 12 18336552633925635866", "15604295 49 10807672056536207347", "16993089 31 18186517718374881175", "16994733 274 10375863065574581309", "17134984 74 17894908517315882962", "1768 124 18272086081182527238", "19301679 30 18130794400085377288", "1979834 28 16630529506079558052", "19841028 212 18411981339288415442", "20165401 70 18341610438562740006", "2026 5 18187642453586282330", "21033648 29 12895066332186883692", "21130935 74 18272368702451210761", "21344244 181 18113901584586743818", "21362857 166 15213283211152538586", "21585482 111 9799683810229671946", "21585482 310 18410015403681313598", "21792965 106 10879731896071949555", "21895439 516 16733276741338435691", "22864921 267 16128105446931658086", "23522609 53 18126317291901509841", "23569943 247 18411136910032070627", "23576562 1 12252484283879103219", "24771293 8 12319443394684564832", "33532 11 18410012165359984623", "3383291 50 18411134731961632779", "3918712 181 8934704592764676206", "406291 66 18409448059686262690", "4167350 143 17489580173870278015", "4169191 19 8430317957090064543", "4258327 124 11314030171659473113", "4403749 210 11167935880155724221", "444735 82 10375877380748441251", "5104073 3 16557894788326950485", "5718773 13 18410290298356377428", "58260988 647 18335424551848210056", "59682541 52 14418131782539280832", "6898599 12 11314610726035449472", "9831232 110 18262235521827504750", "9937071 3 18334857255968004195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56025, 10, -2 }, { 3064, 10, -2 }, { 332, 10, -2 }, { 141, 10, -2 }, { 3992, 10, -2 }, { 14, 10, -1 }, { 8, 10, -2 }, { 3289, 10, -2 }, { 688, 10, -2 }, { -482, 10, -2 }, { 3, 10, -1 }, { -11, 10, -2 }, { 13, 10, -2 }, { 68, 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 { 1202718, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3104, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 104, 110, 47, 113, 24, 79, 60, 33, 63, 111, 68, 64, 27, 40, 97, 89, 17, 102, 29, 106, 105, 82, 36, 90, 39, 48, 76, 38, 58, 56, 67, 86, 81, 87, 112, 49, 72, 108, 25, 9, 51, 99, 95, 22, 88, 98, 6, 28, 53, 21, 100, 92, 59, 42, 4, 43, 46, 61, 96, 101, 5, 91, 84, 71, 34, 10, 26, 93, 12, 13, 23, 57, 75, 103, 15, 70, 74, 109, 31, 50, 94, 32, 52, 41, 16, 55, 20, 73, 78, 69, 2, 65, 83, 44, 77, 80, 19, 37, 35, 54, 14, 45, 11, 85, 107, 66, 3, 7, 62, 18, 30, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.04", "13 0.23", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.57", "22 0.34", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.55", "7 0.32", "8 -0.14", "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 { 7, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 2 5 9 12 13 rings", "6 12 13 17 18 19 20 rings", "6 23 24 25 26 27 28 rings", "6 8 10 11 14 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 3 } } }