PC-Compounds ::= { { id { id cid 57525839 }, 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 { f, f, f, o, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 31, 31, 31 }, aid2 { 29, 29, 29, 14, 15, 20, 29, 30, 31, 10, 11, 14, 27, 30, 12, 16, 13, 32, 33, 15, 17, 18, 19, 15, 21, 34, 20, 35, 23, 36, 24, 37, 21, 38, 23, 24, 25, 39, 40, 26, 27, 28, 41, 42, 30, 43, 44, 45, 46 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, 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, 45, 46 }, conformers { { x { { -67529, 10, -4 }, { -67913, 10, -4 }, { -65259, 10, -4 }, { -16747, 10, -4 }, { -37419, 10, -4 }, { -4817, 10, -3 }, { 80724, 10, -4 }, { -16049, 10, -4 }, { 65773, 10, -4 }, { -23298, 10, -4 }, { -5664, 10, -4 }, { -32637, 10, -4 }, { 7471, 10, -4 }, { -20249, 10, -4 }, { -31287, 10, -4 }, { -22166, 10, -4 }, { -4113, 10, -3 }, { 13436, 10, -4 }, { 13712, 10, -4 }, { -40051, 10, -4 }, { -30667, 10, -4 }, { 31882, 10, -4 }, { 25641, 10, -4 }, { 25916, 10, -4 }, { 44542, 10, -4 }, { 47815, 10, -4 }, { 53784, 10, -4 }, { 60055, 10, -4 }, { -62235, 10, -4 }, { 68603, 10, -4 }, { 89116, 10, -4 }, { -8921, 10, -4 }, { -4341, 10, -4 }, { -15061, 10, -4 }, { -48246, 10, -4 }, { 8817, 10, -4 }, { 9162, 10, -4 }, { -29995, 10, -4 }, { 30067, 10, -4 }, { 30287, 10, -4 }, { 41026, 10, -4 }, { 522, 10, -2 }, { 62736, 10, -4 }, { 91831, 10, -4 }, { 84364, 10, -4 }, { 98319, 10, -4 } }, y { { 19679, 10, -4 }, { 34614, 10, -4 }, { 13546, 10, -4 }, { -39406, 10, -4 }, { -25678, 10, -4 }, { 24894, 10, -4 }, { 17291, 10, -4 }, { -19095, 10, -4 }, { 10824, 10, -4 }, { -706, 10, -3 }, { -21427, 10, -4 }, { -7705, 10, -4 }, { -15546, 10, -4 }, { -2812, 10, -3 }, { -20911, 10, -4 }, { 4355, 10, -4 }, { 2695, 10, -4 }, { -19715, 10, -4 }, { -5915, 10, -4 }, { 14255, 10, -4 }, { 1508, 10, -3 }, { -4624, 10, -4 }, { -14254, 10, -4 }, { -453, 10, -4 }, { 1046, 10, -4 }, { 2261, 10, -4 }, { 5437, 10, -4 }, { 7755, 10, -4 }, { 23003, 10, -4 }, { 11846, 10, -4 }, { 21325, 10, -4 }, { -17638, 10, -4 }, { -32258, 10, -4 }, { 5202, 10, -4 }, { 1901, 10, -4 }, { -27319, 10, -4 }, { -2542, 10, -4 }, { 24174, 10, -4 }, { -18004, 10, -4 }, { 721, 10, -3 }, { -687, 10, -4 }, { 4625, 10, -4 }, { 883, 10, -3 }, { 12777, 10, -4 }, { 29194, 10, -4 }, { 25425, 10, -4 } }, z { { 13866, 10, -4 }, { -2083, 10, -4 }, { -7244, 10, -4 }, { 6043, 10, -4 }, { 20229, 10, -4 }, { 2863, 10, -4 }, { 10672, 10, -4 }, { -6279, 10, -4 }, { -5857, 10, -4 }, { -5419, 10, -4 }, { -16019, 10, -4 }, { 4902, 10, -4 }, { -11743, 10, -4 }, { 3345, 10, -4 }, { 1099, 10, -3 }, { -1314, 10, -3 }, { 8029, 10, -4 }, { 157, 10, -4 }, { -19673, 10, -4 }, { 284, 10, -4 }, { -10195, 10, -4 }, { -3803, 10, -4 }, { 4128, 10, -4 }, { -15701, 10, -4 }, { 319, 10, -4 }, { 13779, 10, -4 }, { -9024, 10, -4 }, { 17432, 10, -4 }, { 1902, 10, -4 }, { 7324, 10, -4 }, { -84, 10, -4 }, { -25777, 10, -4 }, { -17187, 10, -4 }, { -21273, 10, -4 }, { 16165, 10, -4 }, { 6386, 10, -4 }, { -28947, 10, -4 }, { -16122, 10, -4 }, { 13316, 10, -4 }, { -22045, 10, -4 }, { 21731, 10, -4 }, { -19731, 10, -4 }, { 27886, 10, -4 }, { -6368, 10, -4 }, { -6038, 10, -4 }, { 4183, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036DC64F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1034004, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35616, 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 18040999531448946212", "10074138 170 17895486899065953307", "10670039 82 11672068536146426740", "11409948 8 18337122233231899377", "12035758 1 18115606876526146217", "12107183 9 18116705228191285122", "12403259 118 18334863865036423231", "12633257 1 17530971284448535327", "12895837 130 18131346440463047725", "12988421 55 18114452380152027639", "13103583 49 17385723634056676878", "13540713 4 18270982175091778894", "13690498 29 10375872969837756891", "13911987 19 17060621096454017151", "14294032 229 18059292171067832703", "14359421 15 10519700064699449741", "14395042 24 17968672631073832755", "14647877 103 18410579517897984412", "14856354 85 17970349424528542182", "14904525 67 18056190513765671792", "14931854 50 12391511958005922805", "14950920 106 17023757864614585378", "15152005 77 11963399544217349769", "15183329 4 14836128762974323724", "15338160 23 18335138738885834763", "15484559 13 14679701028662862378", "15510800 12 12107777494054410096", "15513586 35 17899417772798458788", "16110190 28 18186522133163476668", "16994733 274 17274540898587721361", "17780758 139 17604423128193007378", "18643901 69 9439405735633489529", "19246450 95 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18189341323568720971", "999808 66 12612746926324533288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5827, 10, -1 }, { 2085, 10, -2 }, { 344, 10, -2 }, { 159, 10, -2 }, { 2499, 10, -2 }, { 59, 10, -2 }, { 2, 10, -2 }, { -2384, 10, -2 }, { -645, 10, -2 }, { -602, 10, -2 }, { -65, 10, -2 }, { 36, 10, -2 }, { 4, 10, -1 }, { 131, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1294587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3134, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 14, 10, 20, 50, 2, 47, 56, 33, 60, 36, 58, 11, 21, 39, 54, 51, 38, 45, 62, 23, 25, 59, 22, 32, 13, 27, 48, 8, 37, 26, 19, 28, 12, 34, 53, 30, 15, 55, 35, 43, 24, 57, 49, 44, 52, 63, 46, 42, 16, 4, 3, 31, 17, 18, 41, 40, 61, 5, 9, 6, 7, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 -0.34", "10 0.12", "11 0.44", "12 0.09", "13 -0.14", "14 0.63", "15 0.48", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.08", "21 -0.15", "23 -0.15", "24 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 1.3", "3 -0.34", "30 0.39", "31 0.28", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.36", "7 -0.36", "8 -0.48", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 8 10 12 14 15 rings", "6 10 12 16 17 20 21 rings", "6 13 18 19 22 23 24 rings", "6 9 25 26 27 28 30 rings" } } }, count { heavy-atom 31, 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 1 } } }