PC-Compounds ::= { { id { id cid 54747703 }, 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 { cl, 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 }, charge { { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 32, 32, 33 }, aid2 { 29, 15, 43, 17, 50, 19, 20, 51, 21, 24, 52, 30, 57, 31, 16, 27, 28, 39, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 37, 19, 20, 21, 38, 22, 26, 19, 24, 23, 23, 25, 29, 31, 25, 30, 40, 41, 42, 44, 45, 46, 47, 48, 49, 32, 33, 33, 53, 54 }, order { single, single, single, single, single, double, single, single, double, single, single, 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, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 14, top 16, bottom 15, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 19, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 21, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 22, below 26, parity clockwise, 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 { { 48763, 10, -4 }, { -19804, 10, -4 }, { 24316, 10, -4 }, { -1888, 10, -4 }, { -25503, 10, -4 }, { -4622, 10, -3 }, { 18341, 10, -4 }, { 44795, 10, -4 }, { -58295, 10, -4 }, { -24864, 10, -4 }, { -40887, 10, -4 }, { -13322, 10, -4 }, { 11597, 10, -4 }, { -1972, 10, -4 }, { -15605, 10, -4 }, { -26629, 10, -4 }, { 20857, 10, -4 }, { 10188, 10, -4 }, { -2398, 10, -4 }, { -2647, 10, -3 }, { -3702, 10, -3 }, { 3346, 10, -3 }, { -36251, 10, -4 }, { 19919, 10, -4 }, { 3279, 10, -3 }, { 1417, 10, -3 }, { -35268, 10, -4 }, { -24198, 10, -4 }, { 45634, 10, -4 }, { 44487, 10, -4 }, { -46336, 10, -4 }, { 57087, 10, -4 }, { 56525, 10, -4 }, { -10078, 10, -4 }, { 16674, 10, -4 }, { -801, 10, -4 }, { -4394, 10, -4 }, { -30299, 10, -4 }, { -15987, 10, -4 }, { 5785, 10, -4 }, { 21138, 10, -4 }, { 10601, 10, -4 }, { -22368, 10, -4 }, { -3458, 10, -3 }, { -32883, 10, -4 }, { -45225, 10, -4 }, { -18553, 10, -4 }, { -18851, 10, -4 }, { -34186, 10, -4 }, { 29947, 10, -4 }, { -32898, 10, -4 }, { 9342, 10, -4 }, { 66611, 10, -4 }, { 65566, 10, -4 }, { -3091, 10, -3 }, { -46798, 10, -4 }, { 53787, 10, -4 } }, y { { -29344, 10, -4 }, { 7003, 10, -4 }, { -26655, 10, -4 }, { 26725, 10, -4 }, { 28103, 10, -4 }, { -13554, 10, -4 }, { 27981, 10, -4 }, { 29118, 10, -4 }, { 13806, 10, -4 }, { -28449, 10, -4 }, { 2165, 10, -3 }, { -7005, 10, -4 }, { -6538, 10, -4 }, { -13653, 10, -4 }, { 736, 10, -3 }, { -14581, 10, -4 }, { -14144, 10, -4 }, { 806, 10, -3 }, { 15171, 10, -4 }, { 14303, 10, -4 }, { -7396, 10, -4 }, { -5968, 10, -4 }, { 7543, 10, -4 }, { 1483, 10, -3 }, { 8146, 10, -4 }, { -17498, 10, -4 }, { -37935, 10, -4 }, { -28873, 10, -4 }, { -12329, 10, -4 }, { 15469, 10, -4 }, { 14538, 10, -4 }, { -4884, 10, -4 }, { 8999, 10, -4 }, { -6227, 10, -4 }, { -6789, 10, -4 }, { -24283, 10, -4 }, { -13243, 10, -4 }, { -15342, 10, -4 }, { -32241, 10, -4 }, { -24402, 10, -4 }, { -22663, 10, -4 }, { -856, 10, -3 }, { 16008, 10, -4 }, { -37912, 10, -4 }, { -47922, 10, -4 }, { -34918, 10, -4 }, { -37896, 10, -4 }, { -20215, 10, -4 }, { -29806, 10, -4 }, { -24797, 10, -4 }, { 31847, 10, -4 }, { 31002, 10, -4 }, { -9651, 10, -4 }, { 14661, 10, -4 }, { 21911, 10, -4 }, { 2692, 10, -3 }, { 32195, 10, -4 } }, z { { -4764, 10, -4 }, { 2426, 10, -3 }, { 7129, 10, -4 }, { 1548, 10, -3 }, { 263, 10, -3 }, { -795, 10, -3 }, { -2862, 10, -4 }, { -4701, 10, -4 }, { -9474, 10, -4 }, { 693, 10, -4 }, { -22459, 10, -4 }, { 5394, 10, -4 }, { 11095, 10, -4 }, { 13374, 10, -4 }, { 10551, 10, -4 }, { 5902, 10, -4 }, { 1004, 10, -4 }, { 7421, 10, -4 }, { 11235, 10, -4 }, { 2522, 10, -4 }, { -2549, 10, -4 }, { -1857, 10, -4 }, { -3891, 10, -4 }, { 1049, 10, -4 }, { -1923, 10, -4 }, { -12417, 10, -4 }, { 6036, 10, -4 }, { -14346, 10, -4 }, { -4902, 10, -4 }, { -4575, 10, -4 }, { -12062, 10, -4 }, { -7633, 10, -4 }, { -741, 10, -3 }, { -5062, 10, -4 }, { 2087, 10, -3 }, { 11208, 10, -4 }, { 24081, 10, -4 }, { 16206, 10, -4 }, { 4096, 10, -4 }, { -111, 10, -2 }, { -19131, 10, -4 }, { -17637, 10, -4 }, { 26905, 10, -4 }, { 1695, 10, -3 }, { 2268, 10, -4 }, { 2753, 10, -4 }, { -16923, 10, -4 }, { -18283, 10, -4 }, { -18669, 10, -4 }, { 14839, 10, -4 }, { -2432, 10, -4 }, { -853, 10, -4 }, { -9836, 10, -4 }, { -9504, 10, -4 }, { -2433, 10, -3 }, { -28804, 10, -4 }, { -6756, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343623700000001" }, { 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 { 1236506, 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 { 8636, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 17978504239914566205", "10906281 52 17916600743122197937", "11513181 2 17696481676416591894", "12467345 10 18410292527417991710", "12670546 177 18410292488763435076", "12788726 201 17845372150781912105", "13224815 77 18341902904655529992", "13383661 66 15122084365010059015", "13583140 156 17749683899678033954", "13690498 29 18196649807881878103", "13944108 23 16890586859211725541", "14117953 113 17546724855360426598", "14251757 5 18412260653627712871", "14790565 3 18124884452309397849", "15064981 194 18262540155257631061", "15064986 96 17628669559173706971", "15183329 4 18410573942275884708", "15324884 4 17184733136522939819", "15420108 30 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"2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "40", "1 -0.18", "10 -0.96", "11 -0.8", "13 0.14", "15 0.48", "16 0.56", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 0.49", "22 -0.14", "23 0.03", "24 0.05", "25 0.03", "27 0.5", "28 0.5", "29 0.18", "3 -0.68", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "39 0.45", "4 -0.57", "43 0.4", "5 -0.53", "50 0.4", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.45", "6 -0.57", "7 -0.53", "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 { "17", "1 10 cation", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 21 23 rings", "6 13 17 18 22 24 25 rings", "6 22 25 29 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 132 } } }