PC-Compounds ::= { { id { id cid 24881404 }, 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 }, element { o, o, o, n, n, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 16, 5, 55, 15, 17, 43, 16, 48, 8, 24, 25, 8, 23, 10, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 19, 20, 21, 22, 23, 21, 44, 22, 45, 46, 47, 24, 49, 26, 27, 28, 50, 29, 51, 30, 52, 30, 53, 54 }, order { double, double, single, single, 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, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -18486, 10, -4 }, { -11551, 10, -3 }, { -127119, 10, -4 }, { -11485, 10, -4 }, { -114233, 10, -4 }, { 6495, 10, -3 }, { 52725, 10, -4 }, { 65257, 10, -4 }, { -59866, 10, -4 }, { -70501, 10, -4 }, { -45748, 10, -4 }, { -84622, 10, -4 }, { -34921, 10, -4 }, { -95466, 10, -4 }, { -2076, 10, -3 }, { -109446, 10, -4 }, { 2595, 10, -4 }, { 30348, 10, -4 }, { 8629, 10, -4 }, { 10438, 10, -4 }, { 22506, 10, -4 }, { 24315, 10, -4 }, { 44633, 10, -4 }, { 52247, 10, -4 }, { 76581, 10, -4 }, { 75908, 10, -4 }, { 88926, 10, -4 }, { 8758, 10, -3 }, { 100599, 10, -4 }, { 99927, 10, -4 }, { -60983, 10, -4 }, { -61332, 10, -4 }, { -69166, 10, -4 }, { -69252, 10, -4 }, { -44197, 10, -4 }, { -44757, 10, -4 }, { -85956, 10, -4 }, { -85866, 10, -4 }, { -35495, 10, -4 }, { -36636, 10, -4 }, { -946, 10, -2 }, { -94171, 10, -4 }, { -15071, 10, -4 }, { 3237, 10, -4 }, { 5862, 10, -4 }, { 26895, 10, -4 }, { 30237, 10, -4 }, { -109909, 10, -4 }, { 49531, 10, -4 }, { 666, 10, -2 }, { 8988, 10, -3 }, { 87066, 10, -4 }, { 110215, 10, -4 }, { 109015, 10, -4 }, { -124946, 10, -4 } }, y { { -9451, 10, -4 }, { -8065, 10, -4 }, { 3546, 10, -4 }, { 11981, 10, -4 }, { -191, 10, -3 }, { 2138, 10, -4 }, { 19629, 10, -4 }, { 1523, 10, -3 }, { 204, 10, -3 }, { -8556, 10, -4 }, { -3562, 10, -4 }, { -2873, 10, -4 }, { 6911, 10, -4 }, { -1315, 10, -3 }, { 1918, 10, -4 }, { -7511, 10, -4 }, { 11248, 10, -4 }, { 9817, 10, -4 }, { -625, 10, -4 }, { 22406, 10, -4 }, { -1341, 10, -4 }, { 2169, 10, -3 }, { 9077, 10, -4 }, { -2201, 10, -4 }, { -5449, 10, -4 }, { -19025, 10, -4 }, { 512, 10, -4 }, { -2664, 10, -3 }, { -7104, 10, -4 }, { -2068, 10, -3 }, { 5614, 10, -4 }, { 10672, 10, -4 }, { -17124, 10, -4 }, { -12243, 10, -4 }, { -12127, 10, -4 }, { -7372, 10, -4 }, { 734, 10, -4 }, { 5862, 10, -4 }, { 10308, 10, -4 }, { 15619, 10, -4 }, { -2179, 10, -3 }, { -16942, 10, -4 }, { 20977, 10, -4 }, { -9667, 10, -4 }, { 31716, 10, -4 }, { -10703, 10, -4 }, { 30498, 10, -4 }, { -2352, 10, -4 }, { -12326, 10, -4 }, { -24191, 10, -4 }, { 11052, 10, -4 }, { -37213, 10, -4 }, { -2468, 10, -4 }, { -2661, 10, -3 }, { 1287, 10, -3 } }, z { { 2589, 10, -4 }, { -11112, 10, -4 }, { 1043, 10, -3 }, { -3958, 10, -4 }, { 1114, 10, -3 }, { 144, 10, -3 }, { 4153, 10, -4 }, { 4414, 10, -4 }, { -3421, 10, -4 }, { -445, 10, -4 }, { -1436, 10, -4 }, { -2128, 10, -4 }, { -4002, 10, -4 }, { 1072, 10, -4 }, { -1411, 10, -4 }, { -433, 10, -4 }, { -2729, 10, -4 }, { -289, 10, -4 }, { 1417, 10, -4 }, { -5655, 10, -4 }, { 2637, 10, -4 }, { -4434, 10, -4 }, { 974, 10, -4 }, { -803, 10, -4 }, { 888, 10, -4 }, { -224, 10, -3 }, { 346, 10, -3 }, { -2797, 10, -4 }, { 2903, 10, -4 }, { -226, 10, -4 }, { -13728, 10, -4 }, { 3184, 10, -4 }, { -7159, 10, -4 }, { 9808, 10, -4 }, { -8116, 10, -4 }, { 8807, 10, -4 }, { -12404, 10, -4 }, { 4396, 10, -4 }, { -14415, 10, -4 }, { 2447, 10, -4 }, { -5624, 10, -4 }, { 11281, 10, -4 }, { -7091, 10, -4 }, { 3861, 10, -4 }, { -8902, 10, -4 }, { 5999, 10, -4 }, { -6799, 10, -4 }, { 20295, 10, -4 }, { -3427, 10, -4 }, { -4327, 10, -4 }, { 5932, 10, -4 }, { -5232, 10, -4 }, { 4905, 10, -4 }, { -66, 10, -3 }, { 874, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017BA8FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68036, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45671, 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 11959729370149945972", "10168742 298 17240491286190585794", "11061554 47 11599732762052661075", "11408170 108 18130510743054485598", "11607047 141 12391525140594963316", "11638347 137 18342457053704048821", "12013929 2 18186796981975768301", "12089408 11 17988643047714953221", "12539745 222 18272653411992528409", "12559415 90 17847059979299964969", "12664476 115 12967130502452634483", "12741549 16 16487255474142124833", "13947934 56 18271527503717011145", "14202775 3 18335706079061451387", "14216079 64 18410011023299656070", "14251764 46 17988924479240746287", "14344974 52 8574424327708590869", "14359421 15 18042119861844224426", "15061470 23 8718836384483628671", "15065858 18 18335697287283533937", "15247644 1 17821730533413869971", "15510794 2 18408886235309399215", "155225 1 9439401333265845222", "15773216 30 16371273425244952370", "15840311 113 18040717017232841748", "16067689 302 18339644443575409318", "16728433 110 18410290346313732684", "20105231 36 18186238433572852931", "20771845 65 18413107277956387296", "20812841 46 17060331951710085208", "21026386 10 17630053643299519686", "21102433 48 17846212272556201727", "21267235 1 18408040698273043796", "21362267 20 18270960271819223135", "21362267 313 16702034028393548811", "232437 2 18411418415020271599", "23399689 5 11671773898646355586", "3092352 35 18271807957230015991", "335352 9 18187367640720129324", "33684 2 18343301479346252781", "44389302 135 17775284949878975271", "4874694 18 13183022930555183549", "57828716 72 16153717549306317686", "57828716 8 17775559876586436103", "59520757 100 16226340312540744986", "59521099 67 17749393693962142132", "59584819 99 15194988515131522802", "6201320 215 17560243514771922297", "9663363 56 17894628171936747576", "9937071 3 18409451392496508002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57487, 10, -2 }, { 4875, 10, -2 }, { 2, 10, 0 }, { 75, 10, -2 }, { 10623, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -2823, 10, -2 }, { -56, 10, -1 }, { -482, 10, -2 }, { 23, 10, -2 }, { 94, 10, -2 }, { 1, 10, -2 }, { 32, 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 { 1211882, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3218, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 18, 80, 48, 35, 43, 33, 40, 34, 60, 74, 79, 21, 7, 12, 25, 78, 71, 64, 29, 17, 4, 22, 68, 51, 19, 11, 75, 65, 26, 54, 27, 14, 61, 30, 52, 53, 32, 57, 81, 77, 44, 37, 49, 70, 6, 50, 66, 5, 38, 45, 47, 3, 63, 76, 31, 10, 73, 69, 9, 72, 55, 8, 39, 42, 16, 2, 67, 20, 62, 56, 59, 15, 23, 46, 41, 36, 24, 13, 28, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "13 0.06", "14 0.06", "15 0.57", "16 0.57", "17 0.12", "18 0.05", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.17", "24 -0.3", "25 -0.02", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.44", "30 -0.15", "4 -0.55", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.39", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "6 0.59", "7 -0.23", "8 -0.42" } }, { 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 { 12, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 donor", "3 10 12 14 hydrophobe", "3 9 11 13 hydrophobe", "5 6 7 8 23 24 rings", "6 17 18 19 20 21 22 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 30, 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 6 } } }