PC-Compounds ::= { { id { id cid 56840756 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22 }, aid2 { 21, 42, 23, 43, 5, 6, 11, 12, 13, 7, 24, 25, 8, 10, 9, 26, 27, 12, 14, 15, 16, 13, 28, 29, 30, 31, 17, 20, 18, 32, 21, 33, 22, 34, 19, 35, 19, 36, 37, 38, 39, 40, 23, 23, 41 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 4516, 10, -3 }, { 6527, 10, -3 }, { -8516, 10, -4 }, { -37177, 10, -4 }, { 4542, 10, -4 }, { -1828, 10, -3 }, { 14032, 10, -4 }, { -27392, 10, -4 }, { 27685, 10, -4 }, { -18646, 10, -4 }, { -11487, 10, -4 }, { -36799, 10, -4 }, { -28208, 10, -4 }, { -27282, 10, -4 }, { 3021, 10, -3 }, { 37774, 10, -4 }, { -45848, 10, -4 }, { -36448, 10, -4 }, { -45741, 10, -4 }, { -28974, 10, -4 }, { 42825, 10, -4 }, { 50388, 10, -4 }, { 52914, 10, -4 }, { 8757, 10, -4 }, { 3698, 10, -4 }, { 1509, 10, -3 }, { 9841, 10, -4 }, { -11769, 10, -4 }, { -2772, 10, -4 }, { -14585, 10, -4 }, { -1955, 10, -3 }, { -20131, 10, -4 }, { 22324, 10, -4 }, { 35916, 10, -4 }, { -53229, 10, -4 }, { -36332, 10, -4 }, { -5293, 10, -3 }, { -19558, 10, -4 }, { -36994, 10, -4 }, { -31003, 10, -4 }, { 58155, 10, -4 }, { 37048, 10, -4 }, { 70945, 10, -4 } }, y { { 6366, 10, -4 }, { -4943, 10, -4 }, { -4592, 10, -4 }, { 15256, 10, -4 }, { -7584, 10, -4 }, { 1846, 10, -4 }, { 427, 10, -3 }, { -5409, 10, -4 }, { 1835, 10, -4 }, { 15715, 10, -4 }, { -8164, 10, -4 }, { 1796, 10, -4 }, { 21882, 10, -4 }, { -19459, 10, -4 }, { 526, 10, -3 }, { -3849, 10, -4 }, { -5417, 10, -4 }, { -26417, 10, -4 }, { -19384, 10, -4 }, { 36784, 10, -4 }, { 3, 10, -1 }, { -6108, 10, -4 }, { -2684, 10, -4 }, { -16471, 10, -4 }, { -10211, 10, -4 }, { 6722, 10, -4 }, { 13294, 10, -4 }, { 21547, 10, -4 }, { -12438, 10, -4 }, { 661, 10, -4 }, { -1556, 10, -3 }, { -25258, 10, -4 }, { 9665, 10, -4 }, { -6578, 10, -4 }, { -142, 10, -4 }, { -37272, 10, -4 }, { -24732, 10, -4 }, { 41021, 10, -4 }, { 40206, 10, -4 }, { 40656, 10, -4 }, { -10549, 10, -4 }, { 10154, 10, -4 }, { -8921, 10, -4 } }, z { { 25544, 10, -4 }, { 10045, 10, -4 }, { -15953, 10, -4 }, { 7419, 10, -4 }, { -10486, 10, -4 }, { -7985, 10, -4 }, { -12199, 10, -4 }, { -192, 10, -4 }, { -6242, 10, -4 }, { -805, 10, -3 }, { -29657, 10, -4 }, { 746, 10, -3 }, { -239, 10, -4 }, { 9, 10, -3 }, { 7042, 10, -4 }, { -14018, 10, -4 }, { 152, 10, -2 }, { 792, 10, -3 }, { 15483, 10, -4 }, { 4, 10, -4 }, { 12551, 10, -4 }, { -851, 10, -3 }, { 4774, 10, -4 }, { -15358, 10, -4 }, { 144, 10, -4 }, { -22851, 10, -4 }, { -7589, 10, -4 }, { -14087, 10, -4 }, { -3473, 10, -3 }, { -35359, 10, -4 }, { -30092, 10, -4 }, { -5688, 10, -4 }, { 13097, 10, -4 }, { -24373, 10, -4 }, { 21215, 10, -4 }, { 812, 10, -3 }, { 21622, 10, -4 }, { 3641, 10, -4 }, { 6627, 10, -4 }, { -10032, 10, -4 }, { -14679, 10, -4 }, { 29346, 10, -4 }, { 322, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363523400000001" }, { 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 { 85764, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35557, 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 { "10319926 262 18339086973725379470", "10928967 22 16660639623142131338", "11036077 4 18041273262488456331", "11089746 13 13038895635077016362", "11370993 144 17560536005342031971", "11545043 162 18413389809319810226", "11552529 35 18260545649364389546", "12035758 1 18268169621181185969", "12236239 1 17240772795214888919", "12596602 18 17895195532452407768", "12633257 1 18339099149983959513", "12892183 10 18410290303057559134", "12895836 83 10807944734627954755", "12895837 130 12247673915780177714", "12930653 34 18337959978485805831", "13103583 49 17895476925666523140", "13544653 18 14634873050102107214", "13583140 156 18201712934177899462", "13675066 3 18131072623734441310", "14081887 123 18410302402038473571", "14178342 30 18260553272888979846", "14420673 8 18046913675978595982", "15188451 53 18188206610636172075", "15475509 35 16595658731133533707", "15880784 105 16877947161147684900", "17349148 13 17022910076688351594", "17780758 139 18187642500940892864", "17844677 252 18409172117075770240", "17857418 61 16298380275784855194", "1813 80 16588602962294912119", "19377110 9 17822015367334054228", "200 152 15430036577870157039", "20645477 56 17489586766506861356", "20645477 70 14129053734124603016", "21033648 144 15984523586578044536", "21033648 29 17703218530015036832", "21304303 282 18044076979439816909", "21315759 148 18409171004858504298", "21591340 35 16901881016581606553", "21650355 55 18336558208977237023", "22122407 14 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-36, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 980812, 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 { 2467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 84, 74, 60, 97, 4, 93, 50, 63, 79, 81, 65, 90, 55, 102, 89, 49, 58, 31, 61, 72, 75, 66, 98, 80, 95, 101, 88, 70, 7, 91, 28, 64, 83, 76, 99, 85, 48, 56, 86, 35, 57, 33, 69, 52, 100, 21, 96, 71, 87, 73, 32, 39, 43, 46, 51, 53, 82, 5, 40, 45, 59, 54, 42, 34, 36, 67, 62, 27, 23, 38, 12, 20, 37, 78, 9, 24, 30, 77, 18, 41, 92, 44, 11, 68, 26, 19, 17, 47, 22, 10, 3, 94, 29, 15, 25, 13, 16, 14, 6, 2, 8 } } } } }, 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 { "32", "1 -0.53", "10 -0.15", "11 0.37", "12 0.31", "13 0.17", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.14", "21 0.08", "22 -0.15", "23 0.08", "28 0.15", "3 -0.84", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "41 0.15", "42 0.45", "43 0.45", "5 0.37", "6 0.1", "7 0.14", "9 -0.14" } }, { 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 { 4, 10, 0 } }, { 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 1 donor", "1 2 donor", "1 3 cation", "1 4 acceptor", "6 4 6 8 10 12 13 rings", "6 8 12 14 17 18 19 rings", "6 9 15 16 21 22 23 rings" } } }, count { heavy-atom 23, 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 18 } } }