PC-Compounds ::= { { id { id cid 3239254 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25 }, aid2 { 13, 19, 20, 22, 17, 25, 12, 22, 9, 16, 34, 8, 10, 17, 26, 9, 27, 28, 11, 12, 29, 30, 12, 14, 15, 20, 31, 16, 21, 18, 32, 33, 22, 23, 19, 35, 36, 37, 38, 39, 40, 41, 42, 43, 24, 44, 25, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 17, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 15, bottom 20, below 31, 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, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 4671, 10, -3 }, { 3047, 10, -3 }, { -47276, 10, -4 }, { -28792, 10, -4 }, { 29887, 10, -4 }, { 3551, 10, -4 }, { -33701, 10, -4 }, { -19987, 10, -4 }, { -9979, 10, -4 }, { -37163, 10, -4 }, { -12619, 10, -4 }, { -26212, 10, -4 }, { 50124, 10, -4 }, { -197, 10, -4 }, { 65252, 10, -4 }, { 9622, 10, -4 }, { -44772, 10, -4 }, { 68106, 10, -4 }, { 58051, 10, -4 }, { 44751, 10, -4 }, { 1938, 10, -4 }, { 23785, 10, -4 }, { -5297, 10, -3 }, { -61216, 10, -4 }, { -57362, 10, -4 }, { -32903, 10, -4 }, { -20575, 10, -4 }, { -16987, 10, -4 }, { -46488, 10, -4 }, { -38632, 10, -4 }, { 45348, 10, -4 }, { 70037, 10, -4 }, { 68769, 10, -4 }, { 8329, 10, -4 }, { 78423, 10, -4 }, { 65951, 10, -4 }, { 54877, 10, -4 }, { 62082, 10, -4 }, { 48617, 10, -4 }, { 47595, 10, -4 }, { 4815, 10, -4 }, { 9882, 10, -4 }, { -693, 10, -3 }, { -53082, 10, -4 }, { -68996, 10, -4 }, { -60626, 10, -4 } }, y { { -18158, 10, -4 }, { 3039, 10, -4 }, { -17606, 10, -4 }, { 32997, 10, -4 }, { 25918, 10, -4 }, { 967, 10, -4 }, { -2525, 10, -4 }, { -8365, 10, -4 }, { 2631, 10, -4 }, { 104, 10, -2 }, { 16124, 10, -4 }, { 21015, 10, -4 }, { -10574, 10, -4 }, { 22886, 10, -4 }, { -11218, 10, -4 }, { 13278, 10, -4 }, { -12896, 10, -4 }, { -2502, 10, -3 }, { -2614, 10, -3 }, { 3549, 10, -4 }, { 37491, 10, -4 }, { 15054, 10, -4 }, { -18631, 10, -4 }, { -27605, 10, -4 }, { -26613, 10, -4 }, { 269, 10, -4 }, { -12759, 10, -4 }, { -16335, 10, -4 }, { 14678, 10, -4 }, { 8248, 10, -4 }, { -15668, 10, -4 }, { -3716, 10, -4 }, { -9724, 10, -4 }, { -7898, 10, -4 }, { -26408, 10, -4 }, { -32522, 10, -4 }, { -36452, 10, -4 }, { -22058, 10, -4 }, { 828, 10, -3 }, { 9501, 10, -4 }, { 41429, 10, -4 }, { 39904, 10, -4 }, { 42932, 10, -4 }, { -16675, 10, -4 }, { -33996, 10, -4 }, { -31382, 10, -4 } }, z { { 6848, 10, -4 }, { -2665, 10, -4 }, { 9229, 10, -4 }, { 3203, 10, -4 }, { -1186, 10, -4 }, { -92, 10, -3 }, { -422, 10, -3 }, { 3, 10, -3 }, { 1, 10, -2 }, { 3591, 10, -4 }, { 1195, 10, -4 }, { 2459, 10, -4 }, { -4878, 10, -4 }, { 718, 10, -4 }, { -6077, 10, -4 }, { -575, 10, -4 }, { -3197, 10, -4 }, { -711, 10, -4 }, { 10552, 10, -4 }, { -3619, 10, -4 }, { 1482, 10, -4 }, { -1449, 10, -4 }, { -12488, 10, -4 }, { -5293, 10, -4 }, { 7873, 10, -4 }, { -1484, 10, -3 }, { 10064, 10, -4 }, { -6878, 10, -4 }, { -284, 10, -4 }, { 14246, 10, -4 }, { -1334, 10, -3 }, { 335, 10, -4 }, { -16322, 10, -4 }, { -1825, 10, -4 }, { 2622, 10, -4 }, { -8413, 10, -4 }, { 12337, 10, -4 }, { 1988, 10, -3 }, { 5485, 10, -4 }, { -12367, 10, -4 }, { -8321, 10, -4 }, { 8624, 10, -4 }, { 4793, 10, -4 }, { -23114, 10, -4 }, { -9212, 10, -4 }, { 17, 10, -1 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00316D5600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 356892, 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 { 50833, 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 { "10050765 1 18411699897981171312", "10411042 1 18411982494365501405", "10595046 47 18335989727116994948", "10622 236 17970053453963348338", "10693767 8 18126271181274525311", "11545043 162 17988353780976380496", "11796584 16 18196936570205266612", "11809386 21 18335699399473844947", "11963148 33 17979631561234258958", "12107183 9 18270695186099071065", "12166972 35 17967536795810044446", "12403259 226 18412259566837943913", "12422481 6 17274829051389192927", "12760667 363 18411420635392035907", "13073987 5 18342459282871710072", "13533116 47 18339643468147483560", "13540713 4 18268972297900903457", "13540713 5 18338818769765674716", "13782708 43 17917986149417376374", "13862211 1 18341613749903319343", "13911852 28 18411698815764619351", "13955234 65 17982732183813577857", "14123256 34 18343027683634515310", "14211702 104 18409728469669157714", "14251740 57 18340480149567955914", "14347332 77 18410855464660545133", "14866123 147 18339367371034375737", "14931854 50 17894633626408563698", "15019793 15 17833553774799412379", "15042514 8 18340488872193392129", "15250474 111 18044368323803071482", "15519825 34 14979379794834724911", "16120349 21 18271255928275446889", "17492 89 18410855503178529273", "20028762 73 18343581841748164518", "21130935 74 17980204407773564187", "21267235 1 18411707611720465567", "21279426 13 18261382369708280917", "21478907 32 18411699906950283893", "21585483 132 18055051406164767231", "21682296 61 18411421743504297207", "21703447 108 18338788014084668992", "23522609 53 18051449324092889929", "23559900 14 18338789109069265969", "23622692 118 18411417306449282332", "3004659 81 18113334224266281166", "335352 9 18339079294593126533", "3383291 50 18334573577083169106", "439807 62 18261114084302368695", "46194498 28 17314223543869146396", "465052 167 18343305890119806998", "5104073 3 18131636694210597297", "559249 180 18338233743637251029", "5718773 13 18411979178361079414", "6034566 193 8935000399740382309", "6058803 2 18264227841535893692", "6431902 208 18410292497380185118", "6608658 132 13768194004904158327", "70251023 43 18263646328506407217", "77188 2 18339924912844061236", "7970288 3 18339358664408263751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48016, 10, -2 }, { 1697, 10, -2 }, { 423, 10, -2 }, { 85, 10, -2 }, { 1325, 10, -2 }, { 162, 10, -2 }, { 0, 10, 0 }, { -2193, 10, -2 }, { -54, 10, -2 }, { -132, 10, -2 }, { 54, 10, -2 }, { -23, 10, -2 }, { -43, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1044303, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2632, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 337, 405, 444, 37, 292, 243, 38, 106, 190, 91, 368, 14, 161, 4, 346, 47, 129, 116, 143, 458, 193, 272, 447, 517, 45, 332, 270, 145, 24, 20, 173, 157, 426, 139, 355, 492, 125, 325, 314, 445, 295, 69, 25, 136, 334, 221, 12, 529, 434, 461, 92, 133, 323, 55, 379, 123, 219, 464, 239, 213, 510, 137, 18, 514, 3, 382, 247, 452, 511, 26, 80, 166, 103, 16, 9, 115, 101, 134, 403, 358, 293, 15, 31, 300, 2, 485, 227, 29, 163, 13, 111, 237, 491, 206, 304, 470, 19, 50, 33, 114, 478, 23, 17, 81, 310, 21, 8, 43, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.56", "10 0.06", "11 -0.09", "12 0.6", "13 0.28", "14 -0.18", "16 -0.24", "17 -0.04", "19 0.28", "2 -0.43", "20 0.28", "21 0.18", "22 0.81", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.28", "34 0.27", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 0.03", "7 0.18", "8 0.18", "9 -0.33" } }, { 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 { 66, 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 { "10", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 1 13 15 18 19 rings", "5 3 17 23 24 25 rings", "5 6 9 11 14 16 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 20 } } }