PC-Compounds ::= { { id { id cid 66900398 }, 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 }, element { o, o, o, o, o, o, n, n, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 9, 13, 21, 23, 21, 8, 8, 22, 16, 22, 33, 11, 12, 14, 11, 12, 21, 15, 26, 17, 18, 15, 27, 28, 19, 20, 19, 29, 20, 30, 31, 32, 24, 34, 35, 36, 25, 37, 38, 39 }, order { single, single, single, single, double, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 34, 10, -2 }, { 17691, 10, -4 }, { 37743, 10, -4 }, { 47286, 10, -4 }, { 58347, 10, -4 }, { -46337, 10, -4 }, { -46396, 10, -4 }, { 47949, 10, -4 }, { 14249, 10, -4 }, { 26947, 10, -4 }, { 36502, 10, -4 }, { 15821, 10, -4 }, { -8981, 10, -4 }, { 23805, 10, -4 }, { 3493, 10, -3 }, { -33921, 10, -4 }, { -17841, 10, -4 }, { -12591, 10, -4 }, { -30309, 10, -4 }, { -25061, 10, -4 }, { 28264, 10, -4 }, { -51719, 10, -4 }, { 17837, 10, -4 }, { -6543, 10, -3 }, { -72184, 10, -4 }, { 8585, 10, -4 }, { 22633, 10, -4 }, { 42294, 10, -4 }, { -15076, 10, -4 }, { -5962, 10, -4 }, { -37111, 10, -4 }, { -27148, 10, -4 }, { -52217, 10, -4 }, { 8825, 10, -4 }, { 26607, 10, -4 }, { 17762, 10, -4 }, { -69884, 10, -4 }, { -82151, 10, -4 }, { -6812, 10, -3 } }, y { { 25821, 10, -4 }, { -2338, 10, -3 }, { -18666, 10, -4 }, { -12906, 10, -4 }, { -3872, 10, -4 }, { -12054, 10, -4 }, { 876, 10, -4 }, { -5099, 10, -4 }, { 18214, 10, -4 }, { -2178, 10, -4 }, { 2639, 10, -4 }, { 5609, 10, -4 }, { 19617, 10, -4 }, { 23032, 10, -4 }, { 15243, 10, -4 }, { 712, 10, -3 }, { 22018, 10, -4 }, { 10969, 10, -4 }, { 15767, 10, -4 }, { 4721, 10, -4 }, { -15291, 10, -4 }, { -8039, 10, -4 }, { -36573, 10, -4 }, { -12522, 10, -4 }, { -21068, 10, -4 }, { 186, 10, -3 }, { 32842, 10, -4 }, { 19135, 10, -4 }, { 28742, 10, -4 }, { 9099, 10, -4 }, { 1773, 10, -3 }, { -179, 10, -3 }, { 3196, 10, -4 }, { -41777, 10, -4 }, { -42063, 10, -4 }, { -36061, 10, -4 }, { -8765, 10, -4 }, { -24262, 10, -4 }, { -25071, 10, -4 } }, z { { -3703, 10, -4 }, { -6319, 10, -4 }, { -16594, 10, -4 }, { 18957, 10, -4 }, { 2285, 10, -4 }, { 15286, 10, -4 }, { -4379, 10, -4 }, { 9175, 10, -4 }, { -593, 10, -4 }, { -3174, 10, -4 }, { 5775, 10, -4 }, { -6356, 10, -4 }, { -3864, 10, -4 }, { 8355, 10, -4 }, { 1154, 10, -3 }, { -4207, 10, -4 }, { -14368, 10, -4 }, { 6467, 10, -4 }, { -1454, 10, -3 }, { 6297, 10, -4 }, { -9415, 10, -4 }, { 5036, 10, -4 }, { -11876, 10, -4 }, { 1233, 10, -4 }, { 8981, 10, -4 }, { -13563, 10, -4 }, { 12877, 10, -4 }, { 18531, 10, -4 }, { -22442, 10, -4 }, { 14875, 10, -4 }, { -2279, 10, -3 }, { 14668, 10, -4 }, { -12403, 10, -4 }, { -853, 10, -3 }, { -8321, 10, -4 }, { -22804, 10, -4 }, { -7914, 10, -4 }, { 6118, 10, -4 }, { 18201, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FCD1AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 921054, 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 { 50829, 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 { "10316853 100 18339650030694605231", "108634 29 18113908151618424658", "114674 6 18410862057298791979", "11796584 16 17680130894834567936", "11828532 37 17241900980936507571", "12035758 1 18129923651806512904", "12596602 18 16630248108243452875", "12892183 10 17632301125150558809", "13150687 139 17899724502863423924", "13402501 40 18408042922591420931", "13533116 47 18059584632902338289", "14251740 57 18201731651740431839", "14251751 18 18113333103031708677", "14341114 328 16845009125505546929", "14863182 85 18339650035173773500", "15183329 4 13551460480813541671", "15510800 12 18338231570695458207", "1768 124 18198346350577006519", "17859628 70 18272377472473573526", "1813 80 17676209108915809741", "19301679 30 18335711581093035249", "193927 3 18261967314231682777", "1979834 28 18272938253748240799", "20028762 73 18060133296967209503", "20403669 9 18260269663893661139", "20626108 58 17749667381772058612", "20645477 70 18335703888057768397", "21197605 99 18198343064278347503", "21285901 2 18040998475366766845", "21315764 119 15647042760435027451", "21585482 310 18114759234533991699", "21623969 137 18341894116936326659", "22224240 67 17987230213226756112", "23559900 14 18263637386115627452", "239999 70 18187926234991663385", "25222932 49 18187635916772372330", "3004659 81 17022897995330307209", "3737641 26 17844255025551160446", "392239 28 17130963465611784090", "439807 62 17748821908970036027", "463206 1 18268989972313260023", "465052 167 18408597051103567888", "484989 97 18198070175658771334", "5104073 3 18058730174095224819", "5309563 4 18412266112367317085", "5352402 22 18342461456520553757", "5718773 13 18114452392694083842", "59682541 52 12252447922148016224", "86090 222 18341061764896227711" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46931, 10, -2 }, { 1417, 10, -2 }, { 323, 10, -2 }, { 142, 10, -2 }, { 1785, 10, -2 }, { 15, 10, -1 }, { 0, 10, 0 }, { 974, 10, -2 }, { 514, 10, -2 }, { -106, 10, -2 }, { -103, 10, -2 }, { -43, 10, -2 }, { 25, 10, -2 }, { 241, 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 { 1004285, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2584, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 15, 16, 35, 52, 50, 25, 49, 46, 53, 57, 40, 27, 37, 45, 55, 51, 17, 10, 5, 48, 39, 63, 43, 47, 33, 21, 2, 60, 4, 11, 38, 41, 28, 62, 61, 44, 30, 36, 31, 12, 13, 59, 34, 20, 56, 19, 22, 23, 42, 32, 54, 14, 6, 29, 3, 24, 26, 18, 58, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.17", "10 0.09", "11 0.13", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.63", "22 0.62", "23 0.28", "24 -0.14", "25 -0.3", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "5 -0.52", "6 -0.57", "7 -0.55", "8 0.91", "9 0.08" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 13 16 17 18 19 20 rings", "6 9 10 11 12 14 15 rings" } } }, count { heavy-atom 25, 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 2 } } }