PC-Compounds ::= { { id { id cid 5355130 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 8, 12, 12, 20, 21, 5, 6, 8, 22, 7, 23, 24, 10, 25, 26, 9, 27, 28, 29, 30, 11, 31, 32, 33, 34, 35, 36, 37, 38, 13, 14, 39, 15, 40, 16, 17, 18, 41, 19, 42, 20, 43, 20, 44, 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 8, below 22, parity any, type tetrahedral }, planar { left 13, ltop 12, lbottom 39, right 14, rtop 40, rbottom 15, parity opposite, 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 }, conformers { { x { { -14587, 10, -4 }, { -5969, 10, -4 }, { 71181, 10, -4 }, { -38015, 10, -4 }, { -52188, 10, -4 }, { -36694, 10, -4 }, { -62946, 10, -4 }, { -27837, 10, -4 }, { -76991, 10, -4 }, { -39999, 10, -4 }, { -87756, 10, -4 }, { -46, 10, -2 }, { 8346, 10, -4 }, { 19783, 10, -4 }, { 33249, 10, -4 }, { 35039, 10, -4 }, { 44207, 10, -4 }, { 47785, 10, -4 }, { 56954, 10, -4 }, { 58743, 10, -4 }, { 72293, 10, -4 }, { -35605, 10, -4 }, { -54894, 10, -4 }, { -52164, 10, -4 }, { -43039, 10, -4 }, { -26432, 10, -4 }, { -60389, 10, -4 }, { -63195, 10, -4 }, { -2921, 10, -3 }, { -29287, 10, -4 }, { -77075, 10, -4 }, { -7951, 10, -3 }, { -33394, 10, -4 }, { -50359, 10, -4 }, { -38724, 10, -4 }, { -88227, 10, -4 }, { -85759, 10, -4 }, { -97557, 10, -4 }, { 7968, 10, -4 }, { 19545, 10, -4 }, { 26831, 10, -4 }, { 42999, 10, -4 }, { 48473, 10, -4 }, { 65453, 10, -4 }, { 66759, 10, -4 }, { 69405, 10, -4 }, { 82864, 10, -4 } }, y { { -3642, 10, -4 }, { -24555, 10, -4 }, { 962, 10, -3 }, { 2602, 10, -4 }, { -3439, 10, -4 }, { 14122, 10, -4 }, { 6724, 10, -4 }, { -8644, 10, -4 }, { 666, 10, -4 }, { 10421, 10, -4 }, { 10761, 10, -4 }, { -12724, 10, -4 }, { -572, 10, -3 }, { -12546, 10, -4 }, { -6738, 10, -4 }, { 7059, 10, -4 }, { -15038, 10, -4 }, { 12557, 10, -4 }, { -9541, 10, -4 }, { 4256, 10, -4 }, { 23799, 10, -4 }, { 697, 10, -3 }, { -8139, 10, -4 }, { -11482, 10, -4 }, { 22522, 10, -4 }, { 17995, 10, -4 }, { 11116, 10, -4 }, { 14926, 10, -4 }, { -16525, 10, -4 }, { -13106, 10, -4 }, { -7455, 10, -4 }, { -3804, 10, -4 }, { 2573, 10, -4 }, { 7072, 10, -4 }, { 19176, 10, -4 }, { 1883, 10, -3 }, { 15189, 10, -4 }, { 5905, 10, -4 }, { 4797, 10, -4 }, { -23163, 10, -4 }, { 13874, 10, -4 }, { -25813, 10, -4 }, { 23341, 10, -4 }, { -16054, 10, -4 }, { 28922, 10, -4 }, { 27273, 10, -4 }, { 26329, 10, -4 } }, z { { -193, 10, -4 }, { 4513, 10, -4 }, { -3729, 10, -4 }, { -1543, 10, -4 }, { -2447, 10, -4 }, { 8669, 10, -4 }, { -6413, 10, -4 }, { 973, 10, -4 }, { -7116, 10, -4 }, { 23063, 10, -4 }, { -10796, 10, -4 }, { 1835, 10, -4 }, { 233, 10, -4 }, { 1763, 10, -4 }, { 325, 10, -4 }, { 133, 10, -3 }, { -204, 10, -3 }, { -33, 10, -4 }, { -3402, 10, -4 }, { -24, 10, -2 }, { -2591, 10, -4 }, { -11339, 10, -4 }, { 7084, 10, -4 }, { -9919, 10, -4 }, { 5626, 10, -4 }, { 8389, 10, -4 }, { -16133, 10, -4 }, { 84, 10, -3 }, { -6537, 10, -4 }, { 10878, 10, -4 }, { -14482, 10, -4 }, { 2575, 10, -4 }, { 26846, 10, -4 }, { 24088, 10, -4 }, { 29518, 10, -4 }, { -3415, 10, -4 }, { -20605, 10, -4 }, { -11172, 10, -4 }, { -2356, 10, -4 }, { 4111, 10, -4 }, { 3365, 10, -4 }, { -2865, 10, -4 }, { 902, 10, -4 }, { -5247, 10, -4 }, { -10534, 10, -4 }, { 7387, 10, -4 }, { -3919, 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 "0051B67A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 490514, 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 { 30449, 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 17458063780780844684", "10411042 1 17904761082474062002", "10595046 47 17917151602563495387", "11315181 36 18343586248990167059", "12592606 108 9727625108469716805", "13668630 136 12967128315638709413", "13673619 4 14045734929479655595", "14123256 10 18059853965637387109", "14251757 52 18113894961710327248", "14251764 18 17989210338804326313", "14931854 50 18131354089662729521", "15183329 4 17561086903611868154", "15690457 1 8790881878939034541", "1577012 14 17988933223367081945", "18643901 69 14261348068722735189", "20157964 124 18411700963475387094", "20281389 69 18113334206964930372", "20554085 129 16443057292986255313", "21150785 3 17561362893794022508", "221357 26 17632573842630762089", "22224240 67 17313101952057301795", "2297311 6 15626221308865933643", "23035841 295 8142084260495849645", "23081809 10 17489593311768313218", "23402655 69 18273500096291079310", "246663 6 13830128412933409487", "312425 54 12973894748745578236", "33532 11 10375870779473261141", "335352 9 18412550886818174510", "351380 3 10159700183413083860", "4073 2 18114466746522681858", "4325135 7 17846778499347382573", "5104073 3 18260548970386953562", "54446538 1 18202001001728865201", "59682541 35 17603308168058036285" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 2455, 10, -2 }, { 188, 10, -2 }, { 104, 10, -2 }, { 1549, 10, -2 }, { 7, 10, -2 }, { -53, 10, -2 }, { 1263, 10, -2 }, { 811, 10, -2 }, { -243, 10, -2 }, { -15, 10, -2 }, { 187, 10, -2 }, { 38, 10, -2 }, { -38, 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 { 823752, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2463, 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, 58, 50, 64, 39, 26, 48, 32, 31, 40, 18, 25, 56, 30, 37, 22, 3, 62, 49, 65, 13, 54, 34, 17, 9, 59, 41, 33, 6, 15, 36, 51, 4, 28, 24, 63, 7, 57, 2, 14, 43, 12, 11, 23, 47, 44, 27, 46, 16, 8, 60, 55, 52, 67, 5, 45, 19, 20, 10, 29, 42, 53, 38, 21, 61, 35, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.43", "12 0.71", "13 -0.14", "14 -0.18", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 0.28", "3 -0.36", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "8 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 { 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 { "6", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "5 4 5 6 7 9 hydrophobe", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }