PC-Compounds ::= { { id { id cid 442793 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 21 }, aid2 { 6, 37, 10, 18, 21, 20, 44, 6, 7, 22, 23, 8, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 15, 31, 32, 13, 33, 34, 14, 35, 36, 16, 17, 38, 39, 40, 18, 41, 19, 42, 20, 20, 43, 45, 46, 47 }, order { 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, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 8, below 24, parity clockwise, 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 }, conformers { { x { { 36966, 10, -4 }, { 10161, 10, -4 }, { -55607, 10, -4 }, { -68933, 10, -4 }, { 44402, 10, -4 }, { 3334, 10, -3 }, { 5809, 10, -3 }, { 19651, 10, -4 }, { 69416, 10, -4 }, { 8114, 10, -4 }, { 83194, 10, -4 }, { -5912, 10, -4 }, { -17011, 10, -4 }, { -30859, 10, -4 }, { 94122, 10, -4 }, { -36962, 10, -4 }, { -37546, 10, -4 }, { -49752, 10, -4 }, { -50337, 10, -4 }, { -5644, 10, -3 }, { -48098, 10, -4 }, { 41891, 10, -4 }, { 45064, 10, -4 }, { 32854, 10, -4 }, { 57607, 10, -4 }, { 60576, 10, -4 }, { 19, 10, -1 }, { 18084, 10, -4 }, { 67269, 10, -4 }, { 69579, 10, -4 }, { 85285, 10, -4 }, { 83324, 10, -4 }, { -6859, 10, -4 }, { -68, 10, -2 }, { -16111, 10, -4 }, { -15707, 10, -4 }, { 37766, 10, -4 }, { 92472, 10, -4 }, { 103893, 10, -4 }, { 94451, 10, -4 }, { -31265, 10, -4 }, { -32884, 10, -4 }, { -55431, 10, -4 }, { -71979, 10, -4 }, { -54268, 10, -4 }, { -38924, 10, -4 }, { -46169, 10, -4 } }, y { { 18593, 10, -4 }, { 11038, 10, -4 }, { -20581, 10, -4 }, { -103, 10, -4 }, { -3104, 10, -4 }, { 481, 10, -3 }, { -1047, 10, -4 }, { 3258, 10, -4 }, { -8553, 10, -4 }, { 7074, 10, -4 }, { -6018, 10, -4 }, { 5285, 10, -4 }, { 8597, 10, -4 }, { 6243, 10, -4 }, { -13128, 10, -4 }, { -6205, 10, -4 }, { 16519, 10, -4 }, { -838, 10, -3 }, { 14345, 10, -4 }, { 1896, 10, -4 }, { -30539, 10, -4 }, { -13776, 10, -4 }, { 17, 10, -3 }, { 1346, 10, -4 }, { -4312, 10, -4 }, { 9633, 10, -4 }, { 9534, 10, -4 }, { -721, 10, -3 }, { -1931, 10, -3 }, { -5564, 10, -4 }, { 4741, 10, -4 }, { -9473, 10, -4 }, { -5139, 10, -4 }, { 11692, 10, -4 }, { 19054, 10, -4 }, { 2665, 10, -4 }, { 21751, 10, -4 }, { -23949, 10, -4 }, { -11219, 10, -4 }, { -9607, 10, -4 }, { -13809, 10, -4 }, { 26254, 10, -4 }, { 22437, 10, -4 }, { 8096, 10, -4 }, { -3958, 10, -3 }, { -33149, 10, -4 }, { -27654, 10, -4 } }, z { { -2515, 10, -4 }, { -16014, 10, -4 }, { -133, 10, -3 }, { 11927, 10, -4 }, { 501, 10, -3 }, { -208, 10, -3 }, { -1586, 10, -4 }, { 4593, 10, -4 }, { 5495, 10, -4 }, { -4543, 10, -4 }, { -624, 10, -4 }, { 1085, 10, -4 }, { -891, 10, -3 }, { -3368, 10, -4 }, { 7213, 10, -4 }, { -4898, 10, -4 }, { 3284, 10, -4 }, { 226, 10, -4 }, { 8405, 10, -4 }, { 6877, 10, -4 }, { -8248, 10, -4 }, { 5069, 10, -4 }, { 15462, 10, -4 }, { -1247, 10, -3 }, { -12047, 10, -4 }, { -1707, 10, -4 }, { 1355, 10, -3 }, { 7432, 10, -4 }, { 5296, 10, -4 }, { 16052, 10, -4 }, { -745, 10, -4 }, { -11024, 10, -4 }, { 435, 10, -3 }, { 9936, 10, -4 }, { -12139, 10, -4 }, { -18059, 10, -4 }, { 6648, 10, -4 }, { 7305, 10, -4 }, { 2667, 10, -4 }, { 17573, 10, -4 }, { -10134, 10, -4 }, { 4554, 10, -4 }, { 1357, 10, -3 }, { 16182, 10, -4 }, { -8565, 10, -4 }, { -2863, 10, -4 }, { -18637, 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 "0006C1A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 41166, 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 { 40597, 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 16988841713507649464", "10066227 49 14057269850337859720", "10299344 5 18334297565757369518", "11089746 13 10375864182719680442", "11315181 36 18410855469119354385", "11524674 6 17418372506208847486", "12091667 2 17168144511719151269", "12498461 61 18130785690419546711", "125118 31 10015569629063256858", "12596602 18 18202280333812327248", "13288520 33 18333448742485574325", "13668630 136 16226053314230341649", "13968360 50 12685088169220949880", "14123256 10 15791734088123760344", "14251764 18 18335140904155779732", "14251764 46 18411982438124751241", "14344974 204 17988079031724582934", "14556957 393 15285647538643537606", "14617042 71 15697415851402343922", "14729087 3 11024105447920319546", "14849402 71 18270679900464101352", "15183329 4 17603579734381944698", "15348495 7 17774998041751933546", "155225 1 12103850038804804803", "15716309 27 18260832604782439492", "17093844 174 16630804400749379033", "1754908 1 18201990029148033026", "17780758 139 18272651238590616561", "1818759 1 18342740664693905870", "195137 175 11455884789756655130", "21150785 3 13551475860700850328", "21267235 1 17603589625111267660", "21315759 40 18260552204338726732", "23035841 295 18334859411556023120", "23522609 53 18044123235647394100", "23559900 14 18197207260788492817", "246663 6 17967818224195988594", "300161 21 11095884860773397804", "33532 11 18261389998135240298", "397830 11 17703214248148660858", "445580 204 9799695904503772910", "5104073 3 17916310609739605337", "559249 180 18408040728580245599", "58260988 114 17314248803458031147", "5937810 71 12468631695088742566", "5969126 39 16805316665901734388", "6327066 14 9438313899688168051", "68570916 9 18199464536432071428", "7495541 125 17988361584557956433", "9953998 17 18131349704827680723", "9980921 7 11671793654979114827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 2513, 10, -2 }, { 194, 10, -2 }, { 98, 10, -2 }, { 4651, 10, -2 }, { 132, 10, -2 }, { 8, 10, -2 }, { 1161, 10, -2 }, { -69, 10, -1 }, { -321, 10, -2 }, { 34, 10, -2 }, { -42, 10, -2 }, { -9, 10, -2 }, { -159, 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 { 811551, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2428, 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, 47, 92, 57, 50, 118, 75, 110, 38, 102, 15, 46, 55, 4, 32, 23, 13, 86, 98, 91, 42, 89, 21, 28, 121, 79, 53, 80, 68, 94, 125, 3, 44, 81, 59, 27, 76, 49, 78, 33, 84, 106, 56, 14, 54, 127, 104, 63, 99, 17, 131, 34, 74, 123, 71, 60, 126, 67, 43, 119, 105, 124, 10, 45, 77, 6, 107, 30, 11, 51, 73, 61, 62, 132, 113, 90, 66, 93, 36, 130, 109, 16, 25, 112, 39, 72, 2, 26, 5, 24, 82, 100, 19, 41, 22, 129, 122, 96, 114, 128, 18, 29, 69, 35, 8, 31, 7, 95, 12, 116, 120, 87, 88, 85, 64, 115, 101, 37, 133, 111, 117, 97, 103, 9, 52, 58, 83, 48, 108, 40, 20, 65, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "10 0.45", "12 0.06", "13 0.14", "14 -0.14", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 0.08", "21 0.28", "3 -0.36", "37 0.4", "4 -0.53", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "6 0.28", "8 0.06" } }, { 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 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "4 5 7 9 11 hydrophobe", "6 14 16 17 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }