PC-Compounds ::= { { id { id cid 13981 }, 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 }, element { n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 3, 9, 4, 10, 19, 20, 11, 37, 38, 12, 39, 40, 13, 41, 42, 14, 43, 44, 11, 17, 12, 18, 15, 16, 15, 21, 16, 22, 27, 28, 21, 29, 22, 30, 23, 24, 23, 25, 31, 32, 33, 26, 34, 26, 35, 36 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, 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 }, conformers { { x { { 27909, 10, -4 }, { -27907, 10, -4 }, { 24185, 10, -4 }, { -24201, 10, -4 }, { 28275, 10, -4 }, { -28265, 10, -4 }, { 76774, 10, -4 }, { -76764, 10, -4 }, { 40082, 10, -4 }, { -40079, 10, -4 }, { 40284, 10, -4 }, { -40276, 10, -4 }, { 6444, 10, -3 }, { -64433, 10, -4 }, { 52483, 10, -4 }, { -52473, 10, -4 }, { 52002, 10, -4 }, { -52, 10, -1 }, { 12073, 10, -4 }, { -12087, 10, -4 }, { 64199, 10, -4 }, { -64195, 10, -4 }, { -7, 10, -4 }, { 12073, 10, -4 }, { -12085, 10, -4 }, { -6, 10, -4 }, { 52681, 10, -4 }, { -52669, 10, -4 }, { 51919, 10, -4 }, { -5192, 10, -3 }, { 73449, 10, -4 }, { -73447, 10, -4 }, { -8, 10, -4 }, { 21434, 10, -4 }, { -21445, 10, -4 }, { -6, 10, -4 }, { 28558, 10, -4 }, { 19383, 10, -4 }, { -28546, 10, -4 }, { -19375, 10, -4 }, { 76958, 10, -4 }, { 85446, 10, -4 }, { -85439, 10, -4 }, { -76944, 10, -4 } }, y { { -567, 10, -3 }, { -5662, 10, -4 }, { -10637, 10, -4 }, { -1063, 10, -3 }, { 21857, 10, -4 }, { 21847, 10, -4 }, { 20873, 10, -4 }, { 20863, 10, -4 }, { 1133, 10, -4 }, { 1149, 10, -4 }, { 1464, 10, -3 }, { 1464, 10, -3 }, { 14236, 10, -4 }, { 14236, 10, -4 }, { 21202, 10, -4 }, { 21196, 10, -4 }, { -5853, 10, -4 }, { -5831, 10, -4 }, { -17411, 10, -4 }, { -17407, 10, -4 }, { 708, 10, -4 }, { 724, 10, -4 }, { -10647, 10, -4 }, { -30934, 10, -4 }, { -3093, 10, -3 }, { -37693, 10, -4 }, { 31754, 10, -4 }, { 31735, 10, -4 }, { -16391, 10, -4 }, { -1636, 10, -3 }, { -4828, 10, -4 }, { -4807, 10, -4 }, { -105, 10, -4 }, { -36292, 10, -4 }, { -36287, 10, -4 }, { -48222, 10, -4 }, { 31657, 10, -4 }, { 17173, 10, -4 }, { 31639, 10, -4 }, { 17172, 10, -4 }, { 30678, 10, -4 }, { 15825, 10, -4 }, { 15827, 10, -4 }, { 30662, 10, -4 } }, z { { 5157, 10, -4 }, { 5201, 10, -4 }, { -5733, 10, -4 }, { -5695, 10, -4 }, { -1775, 10, -4 }, { -1806, 10, -4 }, { -1514, 10, -4 }, { -1598, 10, -4 }, { 342, 10, -3 }, { 3482, 10, -4 }, { 32, 10, -4 }, { 33, 10, -4 }, { 139, 10, -4 }, { 115, 10, -4 }, { -1611, 10, -4 }, { -1653, 10, -4 }, { 5178, 10, -4 }, { 5254, 10, -4 }, { -4008, 10, -4 }, { -3991, 10, -4 }, { 3534, 10, -4 }, { 3568, 10, -4 }, { -5711, 10, -4 }, { -586, 10, -4 }, { -568, 10, -4 }, { 1135, 10, -4 }, { -4256, 10, -4 }, { -435, 10, -3 }, { 7838, 10, -4 }, { 7947, 10, -4 }, { 493, 10, -3 }, { 4973, 10, -4 }, { -8396, 10, -4 }, { 756, 10, -4 }, { 787, 10, -4 }, { 3797, 10, -4 }, { -4251, 10, -4 }, { -628, 10, -4 }, { -4312, 10, -4 }, { -614, 10, -4 }, { -3988, 10, -4 }, { -259, 10, -4 }, { -305, 10, -4 }, { -4089, 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 "0000369D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1150264, 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 { 55824, 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 18260553333456248403", "10050765 1 18411419509599862902", "10411042 1 17619066578882359415", "10835480 77 18263359184790083165", "10939801 23 18261393390795718932", "11273773 38 18336269032898188596", "12107183 9 18336254662327915634", "12596602 18 17748542645373767555", "12838862 33 18340470223329608320", "13248334 5 18123188991914670951", "13402501 40 18410855455960360281", "13540713 4 18339945756394481175", "13540713 5 18267845285698056750", "13785724 45 17906166257949303210", "14117953 113 18409170991457008428", "14257110 125 18411699889564374583", "14294032 229 18058731441438507983", "14931854 50 17703795790456694544", "15419008 145 18116701938441352704", "15475509 35 16082487748930604522", "1577012 14 18341044194622226646", "15890870 6 18410856559640205364", "15961568 22 18335703810817182597", "16087824 20 18410293593272338596", "19611394 137 17970361506218422251", "20567600 254 18411978053263796351", "20691028 202 18339640161102514416", "20715895 44 18413390934437685616", "21033648 29 18341602776678278512", "21298829 104 18342743970980142265", "21421861 104 17896020115319305106", "21756936 100 18341888653580099606", "23522609 53 17532380962521372884", "23559900 14 17833548999691863339", "23845131 108 18260831484187184371", "245318 6 17896900913277960277", "270888 7 18411698789905099226", "2838139 119 18272363200302413102", "306946 40 16988553668381431568", "312425 54 16805041826100843826", "335352 9 18412265022147426038", "3411729 13 18335701598656012314", "34797466 226 17988084358295347143", "3627633 1 17690561205211996918", "3918712 181 18412823568762940864", "4073 2 18113343037012035770", "59682541 52 16773243890234167846", "5969126 39 18056191617324314623", "6327066 14 18411980273513955719", "636775 72 18126560357264793224", "7288768 16 18186238454652388619", "77188 2 17474389071690957390", "7808743 9 18411415154602303258", "9981440 41 18261682532072626243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49522, 10, -2 }, { 2, 10, 1 }, { 369, 10, -2 }, { 7, 10, -1 }, { 2, 10, -2 }, { 232, 10, -2 }, { -1, 10, -2 }, { -1943, 10, -2 }, { -164, 10, -2 }, { 0, 10, 0 }, { 29, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { 1, 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 { 1081607, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2689, 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, 10, 13, 22, 11, 18, 14, 4, 9, 16, 8, 5, 20, 15, 21, 3, 12, 17, 2, 7, 6, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 0.18", "11 0.1", "12 0.1", "13 0.1", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.18", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.4", "39 0.4", "4 -0.18", "40 0.4", "41 0.4", "42 0.4", "43 0.4", "44 0.4", "5 -0.9", "6 -0.9", "7 -0.9", "8 -0.9", "9 0.18" } }, { 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 { 4, 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 { "11", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "6 10 12 14 16 18 22 rings", "6 19 20 23 24 25 26 rings", "6 9 11 13 15 17 21 rings" } } }, count { heavy-atom 26, 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 78 } } }