PC-Compounds ::= { { id { id cid 53385430 }, 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 }, element { cl, f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 22, 7, 8, 11, 9, 10, 12, 12, 17, 12, 18, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 13, 37, 38, 14, 15, 20, 21, 39, 17, 18, 19, 40, 41, 23, 42, 43, 22, 44, 22, 45, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, 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, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -4851, 10, -3 }, { -78639, 10, -4 }, { -28318, 10, -4 }, { -271, 10, -4 }, { 18164, 10, -4 }, { 20953, 10, -4 }, { -23246, 10, -4 }, { -19777, 10, -4 }, { -8954, 10, -4 }, { -5377, 10, -4 }, { -42156, 10, -4 }, { 13598, 10, -4 }, { -51874, 10, -4 }, { -55277, 10, -4 }, { -57512, 10, -4 }, { 40208, 10, -4 }, { 31572, 10, -4 }, { 34276, 10, -4 }, { 54906, 10, -4 }, { -64319, 10, -4 }, { -66554, 10, -4 }, { -69957, 10, -4 }, { 61649, 10, -4 }, { 61242, 10, -4 }, { 6825, 10, -3 }, { 67439, 10, -4 }, { 74446, 10, -4 }, { 7404, 10, -3 }, { -29409, 10, -4 }, { -23454, 10, -4 }, { -19928, 10, -4 }, { -23481, 10, -4 }, { -8838, 10, -4 }, { -5479, 10, -4 }, { 549, 10, -4 }, { -4877, 10, -4 }, { -43503, 10, -4 }, { -44903, 10, -4 }, { -54969, 10, -4 }, { 35151, 10, -4 }, { 40165, 10, -4 }, { 59518, 10, -4 }, { 57217, 10, -4 }, { -67078, 10, -4 }, { -70945, 10, -4 }, { 56247, 10, -4 }, { 68624, 10, -4 }, { 67146, 10, -4 }, { 79583, 10, -4 }, { 78868, 10, -4 } }, y { { 3592, 10, -4 }, { 27045, 10, -4 }, { -10169, 10, -4 }, { -11196, 10, -4 }, { -2082, 10, -4 }, { -18945, 10, -4 }, { -8013, 10, -4 }, { -19813, 10, -4 }, { -2538, 10, -4 }, { -14722, 10, -4 }, { -14885, 10, -4 }, { -10718, 10, -4 }, { -3589, 10, -4 }, { 5209, 10, -4 }, { -2039, 10, -4 }, { -9809, 10, -4 }, { -1884, 10, -4 }, { -18228, 10, -4 }, { -9309, 10, -4 }, { 15556, 10, -4 }, { 8309, 10, -4 }, { 17107, 10, -4 }, { 2593, 10, -4 }, { 15121, 10, -4 }, { 991, 10, -4 }, { 26049, 10, -4 }, { 11919, 10, -4 }, { 24448, 10, -4 }, { -728, 10, -4 }, { -17365, 10, -4 }, { -29548, 10, -4 }, { -21391, 10, -4 }, { 7633, 10, -4 }, { -1985, 10, -4 }, { -2265, 10, -3 }, { -5915, 10, -4 }, { -22709, 10, -4 }, { -1985, 10, -3 }, { -8803, 10, -4 }, { 5016, 10, -4 }, { -24863, 10, -4 }, { -18592, 10, -4 }, { -9177, 10, -4 }, { 22498, 10, -4 }, { 9521, 10, -4 }, { 16523, 10, -4 }, { -871, 10, -3 }, { 35799, 10, -4 }, { 10674, 10, -4 }, { 32955, 10, -4 } }, z { { 27022, 10, -4 }, { -6128, 10, -4 }, { 3482, 10, -4 }, { -1832, 10, -4 }, { -12908, 10, -4 }, { 4079, 10, -4 }, { -10124, 10, -4 }, { 10525, 10, -4 }, { -9868, 10, -4 }, { 11476, 10, -4 }, { 3112, 10, -4 }, { -3638, 10, -4 }, { 95, 10, -3 }, { 11225, 10, -4 }, { -11714, 10, -4 }, { -7106, 10, -4 }, { -14389, 10, -4 }, { 2077, 10, -4 }, { -902, 10, -3 }, { 8836, 10, -4 }, { -14103, 10, -4 }, { -3827, 10, -4 }, { -2418, 10, -4 }, { -8537, 10, -4 }, { 9764, 10, -4 }, { -2473, 10, -4 }, { 15829, 10, -4 }, { 971, 10, -3 }, { -15504, 10, -4 }, { -15886, 10, -4 }, { 5439, 10, -4 }, { 20728, 10, -4 }, { -5746, 10, -4 }, { -20257, 10, -4 }, { 16189, 10, -4 }, { 18007, 10, -4 }, { -4493, 10, -4 }, { 1252, 10, -3 }, { -19832, 10, -4 }, { -21957, 10, -4 }, { 8331, 10, -4 }, { -5385, 10, -4 }, { -19763, 10, -4 }, { 16732, 10, -4 }, { -23961, 10, -4 }, { -1808, 10, -3 }, { 14646, 10, -4 }, { -7249, 10, -4 }, { 25317, 10, -4 }, { 14429, 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 "032E98D600000001" }, { 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 { 799694, 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 { 35523, 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 { "10 15 17385726915443040980", "10066227 112 18342739606912878997", "10280341 67 17823408302833659533", "10554248 39 16988572238848932030", "10693767 8 11239737253550529172", "10835480 77 18342176682808499710", "11315181 36 17703790311206870517", "11456790 92 18334007312094775720", "11476731 118 17988641943260454400", "117089 54 11454160759867665525", "11991303 11 14045730551995930053", "12166972 35 8214140755228612742", "125118 31 18409168822825272212", "12522641 126 15123248589543365556", "12838862 33 17676477321370971293", "13627175 4 11242263952265966673", "13668630 136 10807928254822258341", "13673619 4 8502658095214222406", "13685833 64 11169905092205096326", "13690498 29 16987704883394901359", "13782708 43 8574436391844606766", "14123256 34 10015864284112508751", "14251757 52 18412540998827304952", "14344974 204 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24, 10, -2 }, { 123, 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 { 1180381, 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 { 3058, 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, 185, 149, 166, 152, 51, 136, 8, 154, 123, 181, 85, 163, 99, 69, 32, 61, 134, 100, 140, 108, 118, 33, 114, 89, 132, 124, 150, 157, 50, 177, 35, 158, 76, 141, 109, 87, 142, 116, 183, 98, 147, 67, 171, 94, 115, 45, 95, 78, 93, 111, 68, 161, 168, 146, 178, 40, 143, 56, 62, 28, 122, 15, 83, 127, 43, 82, 126, 120, 133, 53, 182, 135, 55, 64, 92, 14, 104, 63, 73, 162, 49, 105, 90, 148, 36, 2, 79, 130, 137, 86, 60, 167, 169, 91, 160, 101, 110, 70, 31, 119, 65, 106, 29, 170, 71, 75, 176, 121, 11, 19, 128, 96, 164, 84, 81, 18, 112, 9, 125, 165, 4, 77, 41, 13, 144, 80, 102, 184, 107, 21, 74, 145, 52, 12, 159, 174, 25, 34, 57, 17, 44, 37, 72, 139, 153, 173, 38, 6, 97, 22, 180, 113, 54, 138, 129, 20, 30, 156, 42, 7, 47, 26, 88, 48, 10, 151, 155, 59, 172, 16, 66, 27, 131, 39, 23, 175, 46, 24, 117, 103, 179, 5, 3, 58 } } } } }, 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 { "38", "1 -0.18", "10 0.37", "11 0.41", "12 0.72", "13 -0.14", "14 0.18", "15 -0.15", "16 -0.14", "17 0.16", "18 0.16", "19 0.29", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.81", "39 0.15", "4 -0.84", "40 0.15", "41 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 -0.62", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { "7", "1 3 cation", "1 6 acceptor", "4 4 5 6 12 cation", "6 13 14 15 20 21 22 rings", "6 23 24 25 26 27 28 rings", "6 3 4 7 8 9 10 rings", "6 5 6 12 16 17 18 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 1 } } }