PC-Compounds ::= { { id { id cid 54713169 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 14, 41, 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 25, 19, 23, 24, 26, 27, 24, 26, 31, 38, 39, 40, 30, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, double, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 13, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 37, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 21, bottom 13, below 25, parity counterclockwise, type tetrahedral } }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 6031, 10, -4 }, { 222, 10, -2 }, { -2165, 10, -3 }, { -2242, 10, -4 }, { 14042, 10, -4 }, { -23524, 10, -4 }, { 42034, 10, -4 }, { -49515, 10, -4 }, { 43674, 10, -4 }, { 40075, 10, -4 }, { 2141, 10, -3 }, { 15525, 10, -4 }, { -9758, 10, -4 }, { 479, 10, -3 }, { 14329, 10, -4 }, { 29674, 10, -4 }, { -20212, 10, -4 }, { -11261, 10, -4 }, { 21, 10, -4 }, { 1921, 10, -3 }, { -33899, 10, -4 }, { 33692, 10, -4 }, { -22637, 10, -4 }, { 27876, 10, -4 }, { -16073, 10, -4 }, { -3487, 10, -3 }, { -45628, 10, -4 }, { 36651, 10, -4 }, { 53027, 10, -4 }, { -47626, 10, -4 }, { 31941, 10, -4 }, { -58152, 10, -4 }, { -59151, 10, -4 }, { 13424, 10, -4 }, { -11963, 10, -4 }, { 6913, 10, -4 }, { 29566, 10, -4 }, { -7436, 10, -4 }, { -13763, 10, -4 }, { -24035, 10, -4 }, { 4337, 10, -4 }, { 22245, 10, -4 }, { -25306, 10, -4 }, { -45099, 10, -4 }, { 28581, 10, -4 }, { 34045, 10, -4 }, { 4514, 10, -3 }, { 5264, 10, -3 }, { 57306, 10, -4 }, { 60417, 10, -4 }, { 17733, 10, -4 }, { -14724, 10, -4 }, { -67087, 10, -4 }, { -68989, 10, -4 }, { 11828, 10, -4 }, { 22913, 10, -4 }, { -59007, 10, -4 } }, y { { 2862, 10, -3 }, { -8914, 10, -4 }, { 29315, 10, -4 }, { -17073, 10, -4 }, { -26888, 10, -4 }, { -23465, 10, -4 }, { 8301, 10, -4 }, { -20876, 10, -4 }, { -20886, 10, -4 }, { 11577, 10, -4 }, { -21661, 10, -4 }, { 9529, 10, -4 }, { 11144, 10, -4 }, { 14457, 10, -4 }, { -558, 10, -3 }, { 13052, 10, -4 }, { 15044, 10, -4 }, { -3127, 10, -4 }, { -924, 10, -3 }, { -14047, 10, -4 }, { 8828, 10, -4 }, { 4298, 10, -4 }, { -1018, 10, -3 }, { -9484, 10, -4 }, { 11029, 10, -4 }, { -359, 10, -3 }, { 15096, 10, -4 }, { 19263, 10, -4 }, { 15838, 10, -4 }, { -9146, 10, -4 }, { -17855, 10, -4 }, { 936, 10, -3 }, { -274, 10, -3 }, { 14988, 10, -4 }, { 17411, 10, -4 }, { 1004, 10, -3 }, { 23416, 10, -4 }, { 16807, 10, -4 }, { 35, 10, -3 }, { 13245, 10, -4 }, { 32727, 10, -4 }, { -18593, 10, -4 }, { 3183, 10, -3 }, { 24522, 10, -4 }, { 14714, 10, -4 }, { 29658, 10, -4 }, { 19495, 10, -4 }, { 25668, 10, -4 }, { 8486, 10, -4 }, { 16503, 10, -4 }, { -31855, 10, -4 }, { -26862, 10, -4 }, { 14343, 10, -4 }, { -7066, 10, -4 }, { -18838, 10, -4 }, { -27466, 10, -4 }, { -22949, 10, -4 } }, z { { 2828, 10, -4 }, { -22824, 10, -4 }, { 7888, 10, -4 }, { -2452, 10, -3 }, { 129, 10, -4 }, { -9829, 10, -4 }, { 163, 10, -2 }, { -9935, 10, -4 }, { 22853, 10, -4 }, { -13785, 10, -4 }, { 28925, 10, -4 }, { -877, 10, -3 }, { -2936, 10, -4 }, { 127, 10, -3 }, { -11321, 10, -4 }, { -3616, 10, -4 }, { 8183, 10, -4 }, { -7572, 10, -4 }, { -15275, 10, -4 }, { 26, 10, -3 }, { 5517, 10, -4 }, { 8156, 10, -4 }, { -6129, 10, -4 }, { 9551, 10, -4 }, { 22469, 10, -4 }, { -1076, 10, -4 }, { 10184, 10, -4 }, { -25746, 10, -4 }, { -8501, 10, -4 }, { -3182, 10, -4 }, { 20985, 10, -4 }, { 8123, 10, -4 }, { 1399, 10, -4 }, { -1804, 10, -3 }, { -11726, 10, -4 }, { 11044, 10, -4 }, { 29, 10, -4 }, { 25924, 10, -4 }, { 23226, 10, -4 }, { 29686, 10, -4 }, { -5821, 10, -4 }, { -23805, 10, -4 }, { -768, 10, -4 }, { 1558, 10, -3 }, { -31551, 10, -4 }, { -23432, 10, -4 }, { -32695, 10, -4 }, { -3667, 10, -4 }, { -1622, 10, -4 }, { -16587, 10, -4 }, { 7616, 10, -4 }, { -12109, 10, -4 }, { 1176, 10, -3 }, { -225, 10, -4 }, { 27097, 10, -4 }, { 3711, 10, -3 }, { -1034, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342DB5100000001" }, { 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 { 116714, 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 { 91494, 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 { "10165383 225 16415480497431073286", "10369192 42 14618513532767743482", "10498660 4 17704080585717145281", "11007060 377 17974870659223051860", "11578080 2 17531796944519072877", "11595378 159 18410573959672077029", "12236239 1 18409452518009866284", "12422481 6 18129659674104592043", "12553582 1 18202001045116673829", "12633257 1 18335978680023318019", "12788726 201 18342185427641788697", "13140716 1 17985820673584596881", "13224815 77 18272091569686286837", "13533116 47 17894912910476550457", "13583140 156 18188751929754014325", "13726171 33 18059308646214221009", "13782708 43 16271939232649433318", "14341114 328 18412261731601005995", "14790565 3 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61634, 10, -2 }, { 1093, 10, -2 }, { 273, 10, -2 }, { 225, 10, -2 }, { 799, 10, -2 }, { 24, 10, -2 }, { 24, 10, -2 }, { -103, 10, -2 }, { 129, 10, -2 }, { -128, 10, -2 }, { 45, 10, -2 }, { -214, 10, -2 }, { 8, 10, -1 }, { -341, 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 { 1364626, 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 { 3236, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 9, 4, 3, 16, 8, 2, 18, 10, 21, 12, 5, 6, 13, 14, 24, 7, 11, 17, 15, 22, 23, 19 } } } } }, 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 { "42", "1 -0.68", "10 -0.81", "11 -0.8", "13 0.14", "14 0.28", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "26 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.68", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "4 -0.57", "41 0.4", "42 0.4", "43 0.4", "44 0.15", "5 -0.53", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.57" } }, { 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 { 26, 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 26 rings", "6 21 26 27 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 2, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }