PC-Compounds ::= { { id { id cid 25216049 }, 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 }, element { o, 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, h, h, h }, isotope { { aid 39, value 2 }, { aid 40, value 2 }, { aid 41, value 2 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 42, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 48, parity same, type planar } }, 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 }, conformers { { x { { -76365, 10, -4 }, { 44462, 10, -4 }, { 58029, 10, -4 }, { 56696, 10, -4 }, { 33018, 10, -4 }, { 47073, 10, -4 }, { 34423, 10, -4 }, { 41131, 10, -4 }, { 46662, 10, -4 }, { 20564, 10, -4 }, { 23994, 10, -4 }, { 8481, 10, -4 }, { -444, 10, -3 }, { -4301, 10, -4 }, { -16372, 10, -4 }, { -29675, 10, -4 }, { -40841, 10, -4 }, { -54595, 10, -4 }, { -56619, 10, -4 }, { -65524, 10, -4 }, { -65802, 10, -4 }, { 62087, 10, -4 }, { 6544, 10, -3 }, { 66492, 10, -4 }, { 53186, 10, -4 }, { 52204, 10, -4 }, { 44479, 10, -4 }, { 49396, 10, -4 }, { 3226, 10, -3 }, { 3913, 10, -3 }, { 55797, 10, -4 }, { 47679, 10, -4 }, { 38477, 10, -4 }, { 21381, 10, -4 }, { 18451, 10, -4 }, { 17048, 10, -4 }, { 28858, 10, -4 }, { 7683, 10, -4 }, { 1481, 10, -4 }, { 433, 10, -4 }, { -13953, 10, -4 }, { -16214, 10, -4 }, { -30656, 10, -4 }, { -39558, 10, -4 }, { -51853, 10, -4 }, { -52457, 10, -4 }, { -67218, 10, -4 }, { -75409, 10, -4 }, { -56153, 10, -4 } }, y { { -22261, 10, -4 }, { 714, 10, -3 }, { -278, 10, -4 }, { -15216, 10, -4 }, { -448, 10, -4 }, { -21252, 10, -4 }, { -13217, 10, -4 }, { 8585, 10, -4 }, { 21273, 10, -4 }, { 6904, 10, -4 }, { -21178, 10, -4 }, { 1345, 10, -4 }, { 8086, 10, -4 }, { 22714, 10, -4 }, { 2066, 10, -4 }, { 78, 10, -2 }, { 639, 10, -4 }, { 5546, 10, -4 }, { 20064, 10, -4 }, { -1986, 10, -4 }, { -16323, 10, -4 }, { 1305, 10, -4 }, { 3855, 10, -4 }, { -20048, 10, -4 }, { -17207, 10, -4 }, { -22341, 10, -4 }, { -31361, 10, -4 }, { 13292, 10, -4 }, { 14836, 10, -4 }, { -1111, 10, -4 }, { 25817, 10, -4 }, { 20906, 10, -4 }, { 28131, 10, -4 }, { 17243, 10, -4 }, { -27691, 10, -4 }, { -14991, 10, -4 }, { -27597, 10, -4 }, { -893, 10, -3 }, { 28436, 10, -4 }, { 23974, 10, -4 }, { 27708, 10, -4 }, { -8494, 10, -4 }, { 18222, 10, -4 }, { -9811, 10, -4 }, { 26643, 10, -4 }, { 2217, 10, -3 }, { 22832, 10, -4 }, { 2486, 10, -4 }, { -21473, 10, -4 } }, z { { -7397, 10, -4 }, { -5109, 10, -4 }, { -3632, 10, -4 }, { -5989, 10, -4 }, { 2016, 10, -4 }, { 413, 10, -3 }, { 6385, 10, -4 }, { -20137, 10, -4 }, { 824, 10, -4 }, { 3497, 10, -4 }, { 13887, 10, -4 }, { 1639, 10, -4 }, { 2938, 10, -4 }, { 6746, 10, -4 }, { 966, 10, -4 }, { 1992, 10, -4 }, { -25, 10, -3 }, { 546, 10, -4 }, { 4237, 10, -4 }, { -1783, 10, -4 }, { -5506, 10, -4 }, { 6459, 10, -4 }, { -1059, 10, -3 }, { -5067, 10, -4 }, { -16179, 10, -4 }, { 13773, 10, -4 }, { 743, 10, -4 }, { -25585, 10, -4 }, { -21695, 10, -4 }, { -24824, 10, -4 }, { -3202, 10, -4 }, { 11732, 10, -4 }, { -1613, 10, -4 }, { 664, 10, -3 }, { 7059, 10, -4 }, { 19623, 10, -4 }, { 21335, 10, -4 }, { -1839, 10, -4 }, { -612, 10, -4 }, { 16557, 10, -4 }, { 7409, 10, -4 }, { -1763, 10, -4 }, { 468, 10, -3 }, { -292, 10, -3 }, { -3114, 10, -4 }, { 14151, 10, -4 }, { 4584, 10, -4 }, { -964, 10, -4 }, { -6517, 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 "0180C43100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 522858, 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 { 25373, 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 9943526349944844983", "10299344 5 18411141329589730299", "10595046 47 18408886230772040065", "10693767 8 18192152595403892482", "10740516 88 16699788744378511038", "11524674 6 16272207514436286847", "11963148 33 18201432558697954735", "12166972 35 18341614849895170457", "12236239 1 18411983533341463569", "125118 31 8718837496146915975", "12516196 113 18344144800016512137", "12596602 18 18201719552859659681", "13533116 47 18334577898104046042", "13668630 136 18202005408307405767", "13685833 64 18060701710666838233", "13836976 161 18187090529567763646", "13862211 1 18272370875973395335", "14461889 52 18266733761214201944", "14528608 73 18334296456922623201", "15183329 4 18333447621678412691", "15348495 7 13901613182651108943", "17134984 74 17749384901578160283", "17492 89 18123468285326797050", "17834072 33 18409729547626704201", "17844677 252 18343869922284011729", "20028762 73 18340202978059870186", "20645477 70 18262800662304053770", "21150785 3 18334858363716008293", "220451 1 18410860937018683457", "22950370 63 18411980239581660561", "22956985 138 17128757694910551990", "23081809 10 18408046199804325001", "23522609 53 18196965264750812137", "23559900 14 18041002860038077392", "29717793 49 18342745066153838060", "3004659 81 18261110742864928018", "335352 9 18186809072303659302", "351380 3 18273210902804366199", "397830 11 15122642852693028575", "4073 2 18041005088867342619", "465052 167 17989488523957186708", "5104073 3 17847058900835646385", "6327066 14 17462022143950391892", "8863177 126 18058724857691005619", "999808 66 18260556667089861843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4263, 10, -1 }, { 1983, 10, -2 }, { 236, 10, -2 }, { 105, 10, -2 }, { 2911, 10, -2 }, { 4, 10, -1 }, { -26, 10, -2 }, { 707, 10, -2 }, { -476, 10, -2 }, { 2, 10, -2 }, { 32, 10, -2 }, { -91, 10, -2 }, { 7, 10, -2 }, { -193, 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 { 852788, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 18, 15, 2, 7, 25, 22, 16, 5, 12, 6, 3, 23, 10, 20, 14, 21, 8, 9, 19, 4, 17, 13, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.14", "21 0.5", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.06", "5 -0.14", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 { "5", "1 1 acceptor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers 1 } } }