PC-Compounds ::= { { id { id cid 68725801 }, 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 }, element { i, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 14, 27, 28, 10, 11, 12, 12, 13, 12, 16, 13, 14, 39, 8, 9, 29, 30, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 15, 17, 18, 16, 19, 20, 21, 22, 40, 41, 42, 23, 43, 24, 44, 25, 45, 26, 46, 24, 47, 48, 27, 49, 27, 50, 51, 52, 53 }, order { single, single, single, 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, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 6, bottom 17, below 18, parity any, 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 }, conformers { { x { { -11942, 10, -4 }, { -48041, 10, -4 }, { 8133, 10, -4 }, { 6745, 10, -4 }, { 26112, 10, -4 }, { 5483, 10, -4 }, { -4242, 10, -4 }, { -7101, 10, -4 }, { 9761, 10, -4 }, { -5126, 10, -4 }, { 11666, 10, -4 }, { 13919, 10, -4 }, { 12672, 10, -4 }, { -7868, 10, -4 }, { 25215, 10, -4 }, { 31745, 10, -4 }, { -18652, 10, -4 }, { -7936, 10, -4 }, { 31201, 10, -4 }, { 4432, 10, -3 }, { -18823, 10, -4 }, { -28359, 10, -4 }, { 43775, 10, -4 }, { 50338, 10, -4 }, { -28701, 10, -4 }, { -38237, 10, -4 }, { -38408, 10, -4 }, { -57648, 10, -4 }, { -11659, 10, -4 }, { -5144, 10, -4 }, { -17349, 10, -4 }, { -397, 10, -4 }, { 17161, 10, -4 }, { 11577, 10, -4 }, { -6376, 10, -4 }, { -12869, 10, -4 }, { 5404, 10, -4 }, { 22115, 10, -4 }, { 11266, 10, -4 }, { 2, 10, -3 }, { -17433, 10, -4 }, { -6234, 10, -4 }, { 26368, 10, -4 }, { 49665, 10, -4 }, { -11317, 10, -4 }, { -28514, 10, -4 }, { 48422, 10, -4 }, { 60153, 10, -4 }, { -28768, 10, -4 }, { -45457, 10, -4 }, { -64542, 10, -4 }, { -52958, 10, -4 }, { -63618, 10, -4 } }, y { { -44343, 10, -4 }, { -1885, 10, -4 }, { 25086, 10, -4 }, { 1972, 10, -4 }, { 12094, 10, -4 }, { -21356, 10, -4 }, { 51092, 10, -4 }, { 40188, 10, -4 }, { 49354, 10, -4 }, { 26239, 10, -4 }, { 35413, 10, -4 }, { 12432, 10, -4 }, { -1, 10, 0 }, { -21471, 10, -4 }, { -11719, 10, -4 }, { -2, 10, -3 }, { -16217, 10, -4 }, { -16884, 10, -4 }, { -24332, 10, -4 }, { -1339, 10, -4 }, { -20209, 10, -4 }, { -7408, 10, -4 }, { -25358, 10, -4 }, { -13847, 10, -4 }, { -15396, 10, -4 }, { -2594, 10, -4 }, { -6589, 10, -4 }, { 7096, 10, -4 }, { 50646, 10, -4 }, { 60949, 10, -4 }, { 41194, 10, -4 }, { 41476, 10, -4 }, { 50986, 10, -4 }, { 56935, 10, -4 }, { 19054, 10, -4 }, { 24143, 10, -4 }, { 34204, 10, -4 }, { 34715, 10, -4 }, { -29025, 10, -4 }, { -21759, 10, -4 }, { -19122, 10, -4 }, { -6085, 10, -4 }, { -33571, 10, -4 }, { 7517, 10, -4 }, { -26966, 10, -4 }, { -4046, 10, -4 }, { -35082, 10, -4 }, { -14559, 10, -4 }, { -18519, 10, -4 }, { 4228, 10, -4 }, { 9825, 10, -4 }, { 16365, 10, -4 }, { 228, 10, -3 } }, z { { 15554, 10, -4 }, { -20642, 10, -4 }, { 3214, 10, -4 }, { 6049, 10, -4 }, { -4106, 10, -4 }, { 8876, 10, -4 }, { 5061, 10, -4 }, { 15312, 10, -4 }, { -697, 10, -4 }, { 9397, 10, -4 }, { -663, 10, -3 }, { 1646, 10, -4 }, { 4379, 10, -4 }, { 14295, 10, -4 }, { -1409, 10, -4 }, { -5623, 10, -4 }, { 4923, 10, -4 }, { 28977, 10, -4 }, { -3045, 10, -4 }, { -11463, 10, -4 }, { -844, 10, -3 }, { 9696, 10, -4 }, { -8913, 10, -4 }, { -13125, 10, -4 }, { -17032, 10, -4 }, { 1106, 10, -4 }, { -12259, 10, -4 }, { -15103, 10, -4 }, { -3004, 10, -4 }, { 9756, 10, -4 }, { 19058, 10, -4 }, { 23904, 10, -4 }, { 7241, 10, -4 }, { -8397, 10, -4 }, { 17588, 10, -4 }, { 1914, 10, -4 }, { -15558, 10, -4 }, { -9863, 10, -4 }, { 12144, 10, -4 }, { 34743, 10, -4 }, { 33968, 10, -4 }, { 2974, 10, -3 }, { -22, 10, -4 }, { -14846, 10, -4 }, { -1245, 10, -3 }, { 20013, 10, -4 }, { -10225, 10, -4 }, { -17723, 10, -4 }, { -27439, 10, -4 }, { 5462, 10, -4 }, { -2316, 10, -3 }, { -11632, 10, -4 }, { -7283, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0418AC2900000002" }, { 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 { 1047198, 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 { 46182, 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 16536826165173827656", "10675989 125 18335977554519827212", "10871710 139 18123201107989850593", "11115154 58 17846213363472203633", "12156800 1 17763430968974527857", "12293681 160 18187926140607709034", "12293681 4 18337122193485708898", "12553582 1 18339936969111796354", "12788726 201 18265052444980080882", "13149001 5 18189617309697688595", "13911987 19 18048898569681625868", "140371 6 18338245954852032072", "14537116 161 17834919064257873253", "14681490 219 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18337678520878803704", "9981440 41 17261011737987196241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56237, 10, -2 }, { 828, 10, -2 }, { 656, 10, -2 }, { 19, 10, -1 }, { 144, 10, -2 }, { 811, 10, -2 }, { -35, 10, -2 }, { -383, 10, -2 }, { 705, 10, -2 }, { -117, 10, -2 }, { -308, 10, -2 }, { 177, 10, -2 }, { -88, 10, -2 }, { 13, 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 { 1188994, 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 { 3217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 107, 117, 147, 13, 56, 155, 110, 11, 106, 84, 111, 149, 156, 92, 52, 103, 140, 42, 124, 151, 14, 148, 78, 141, 90, 157, 131, 134, 135, 144, 120, 122, 58, 109, 93, 61, 15, 73, 17, 30, 22, 121, 118, 44, 39, 128, 132, 97, 154, 87, 76, 68, 82, 145, 75, 36, 48, 74, 64, 123, 50, 119, 125, 142, 32, 80, 113, 129, 116, 40, 127, 8, 81, 29, 108, 60, 43, 35, 150, 53, 51, 34, 33, 152, 89, 16, 114, 88, 3, 133, 27, 83, 70, 130, 26, 57, 59, 12, 101, 99, 54, 6, 79, 100, 102, 18, 55, 146, 138, 98, 65, 137, 25, 1, 71, 72, 19, 31, 67, 47, 10, 115, 38, 24, 46, 21, 49, 126, 28, 37, 5, 104, 112, 85, 105, 23, 7, 91, 95, 4, 45, 62, 9, 139, 96, 69, 41, 86, 20, 136, 143, 153, 66, 94, 63, 77 } } } } }, 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 -0.19", "10 0.37", "11 0.37", "12 0.72", "13 0.41", "14 0.7", "16 0.31", "17 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.28", "3 -0.84", "39 0.4", "4 -0.62", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 -0.87" } }, { 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 6 donor", "3 1 14 18 hydrophobe", "4 3 4 5 12 cation", "6 15 16 19 20 23 24 rings", "6 17 21 22 25 26 27 rings", "6 3 7 8 9 10 11 rings", "6 4 5 12 13 15 16 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }