PC-Compounds ::= { { id { id cid 56951851 }, 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 }, element { br, s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27 }, aid2 { 28, 6, 7, 9, 25, 25, 28, 17, 19, 10, 11, 15, 16, 39, 12, 29, 30, 13, 31, 32, 14, 33, 34, 14, 35, 36, 37, 38, 16, 17, 19, 18, 20, 21, 20, 22, 23, 40, 24, 41, 24, 42, 43, 26, 27, 44, 28, 45 }, order { single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { -68241, 10, -4 }, { -12144, 10, -4 }, { -37714, 10, -4 }, { 27538, 10, -4 }, { 15137, 10, -4 }, { -6634, 10, -4 }, { -12008, 10, -4 }, { 1369, 10, -4 }, { -5518, 10, -4 }, { -497, 10, -4 }, { -6393, 10, -4 }, { -15277, 10, -4 }, { -21272, 10, -4 }, { -23967, 10, -4 }, { 10423, 10, -4 }, { 7918, 10, -4 }, { 24627, 10, -4 }, { 35195, 10, -4 }, { 18106, 10, -4 }, { 32069, 10, -4 }, { 4852, 10, -3 }, { 42204, 10, -4 }, { 58609, 10, -4 }, { 55456, 10, -4 }, { -28967, 10, -4 }, { -3669, 10, -3 }, { -49966, 10, -4 }, { -51882, 10, -4 }, { 5235, 10, -4 }, { 3123, 10, -4 }, { -3116, 10, -4 }, { -4675, 10, -4 }, { -16766, 10, -4 }, { -18419, 10, -4 }, { -25197, 10, -4 }, { -26888, 10, -4 }, { -21857, 10, -4 }, { -34556, 10, -4 }, { -11693, 10, -4 }, { 51257, 10, -4 }, { 39983, 10, -4 }, { 68935, 10, -4 }, { 63324, 10, -4 }, { -33023, 10, -4 }, { -57649, 10, -4 } }, y { { -7789, 10, -4 }, { -17946, 10, -4 }, { -16112, 10, -4 }, { 2567, 10, -3 }, { -25939, 10, -4 }, { -15083, 10, -4 }, { -31495, 10, -4 }, { 19804, 10, -4 }, { -7395, 10, -4 }, { 28717, 10, -4 }, { 2323, 10, -3 }, { 29273, 10, -4 }, { 2369, 10, -3 }, { 33027, 10, -4 }, { 9595, 10, -4 }, { -3467, 10, -4 }, { 13839, 10, -4 }, { 3507, 10, -4 }, { -14155, 10, -4 }, { -9982, 10, -4 }, { 7343, 10, -4 }, { -19636, 10, -4 }, { -2296, 10, -4 }, { -1576, 10, -3 }, { -12487, 10, -4 }, { -5801, 10, -4 }, { -3622, 10, -4 }, { -873, 10, -3 }, { 25282, 10, -4 }, { 38755, 10, -4 }, { 33039, 10, -4 }, { 16148, 10, -4 }, { 36514, 10, -4 }, { 19483, 10, -4 }, { 13808, 10, -4 }, { 27176, 10, -4 }, { 43376, 10, -4 }, { 32563, 10, -4 }, { 92, 10, -4 }, { 17773, 10, -4 }, { -30194, 10, -4 }, { 707, 10, -4 }, { -23244, 10, -4 }, { -2601, 10, -4 }, { 1455, 10, -4 } }, z { { 1246, 10, -3 }, { -5212, 10, -4 }, { 9018, 10, -4 }, { -964, 10, -4 }, { 557, 10, -3 }, { -18324, 10, -4 }, { -29, 10, -4 }, { 271, 10, -3 }, { 6192, 10, -4 }, { -8753, 10, -4 }, { 14639, 10, -4 }, { -12563, 10, -4 }, { 11211, 10, -4 }, { -574, 10, -4 }, { 2599, 10, -4 }, { 4206, 10, -4 }, { 518, 10, -4 }, { 264, 10, -4 }, { 4039, 10, -4 }, { 1957, 10, -4 }, { -171, 10, -3 }, { 1685, 10, -4 }, { -1977, 10, -4 }, { -283, 10, -4 }, { -525, 10, -3 }, { -14489, 10, -4 }, { -9795, 10, -4 }, { 2854, 10, -4 }, { -17453, 10, -4 }, { -6216, 10, -4 }, { 18306, 10, -4 }, { 22835, 10, -4 }, { -20648, 10, -4 }, { -16375, 10, -4 }, { 8784, 10, -4 }, { 19955, 10, -4 }, { 2385, 10, -4 }, { -335, 10, -3 }, { 9331, 10, -4 }, { -3059, 10, -4 }, { 2983, 10, -4 }, { -351, 10, -3 }, { -495, 10, -4 }, { -24156, 10, -4 }, { -15492, 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 "0365042B00000001" }, { 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 { 702035, 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 { 55864, 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 { "10190108 129 18264228932108654467", "104564 63 18342172233449208325", "10688039 33 18187085053299721669", "11135926 11 18048592913369729612", "11513181 2 17845090662978504215", "12166972 35 17676493873240908887", "12236239 1 17846500369739160875", "12293681 4 18260556640444273931", "12422481 6 18128273211416894145", "12553582 1 18339345457409637103", "12633257 1 16845297185015138953", "12788726 201 18339354184793739106", "13140716 1 18194672903075345386", "13402501 40 18335417972227155711", "14464042 87 18343871021420404547", "14790565 3 18410578374618888972", "14840074 17 18201442505788470167", "14955137 171 18264778834267590491", "15081414 286 18264486359347508413", "15219462 58 16298381327825918472", "16087824 20 18337955585188332137", "16752209 62 18340754954065044026", "17357779 13 18340194254758894821", "18603816 31 15482670157312411598", "19591789 44 18338514140941128216", "20775438 99 16760235834596977751", "21236236 1 18340768135272144112", "21267235 1 18411424990562688058", "21641784 216 18188504496783037964", "221357 26 18410002239231738455", "23559900 14 18197492034099607336", "23566358 2 18269552741524257118", "3027735 51 18270681956972051247", "350125 39 18412546483300302760", "46194498 28 17314508339341067949", "469060 322 17240769432276712445", "5104073 3 18268983207849980674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55643, 10, -2 }, { 1222, 10, -2 }, { 371, 10, -2 }, { 12, 10, -1 }, { 187, 10, -2 }, { 232, 10, -2 }, { 16, 10, -2 }, { -6, 10, 0 }, { -139, 10, -2 }, { 73, 10, -2 }, { 11, 10, -2 }, { 136, 10, -2 }, { 16, 10, -2 }, { -5, 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 { 1173571, 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 { 3156, 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, 25, 7, 15, 31, 19, 9, 26, 3, 21, 16, 29, 4, 11, 8, 10, 28, 24, 30, 5, 14, 13, 22, 6, 23, 27, 20, 2, 18, 17, 12 } } } } }, 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 -0.06", "10 0.37", "11 0.37", "15 0.11", "16 0.21", "17 0.47", "18 0.09", "19 0.47", "2 1.5", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.02", "26 -0.15", "27 -0.15", "28 0.1", "3 -0.08", "39 0.42", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.84", "9 -0.75" } }, { 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 { 52, 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 { "11", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "5 3 25 26 27 28 rings", "6 15 16 17 18 19 20 rings", "6 18 20 21 22 23 24 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 3 } } }