PC-Compounds ::= { { id { id cid 73213687 }, 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, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, o, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 31, 31, 31 }, aid2 { 12, 20, 22, 59, 27, 28, 30, 31, 7, 9, 13, 32, 11, 17, 18, 10, 12, 16, 19, 10, 33, 34, 35, 36, 14, 37, 38, 21, 39, 15, 23, 15, 40, 41, 42, 43, 20, 22, 44, 45, 46, 47, 48, 49, 50, 51, 52, 24, 53, 54, 55, 26, 56, 57, 25, 27, 26, 28, 58, 29, 30, 30, 60, 61, 62, 63 }, order { 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, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 8, above 10, top 12, bottom 16, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 21, below 39, 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, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -5134, 10, -4 }, { -6753, 10, -4 }, { -27273, 10, -4 }, { -51922, 10, -4 }, { -6557, 10, -3 }, { 41277, 10, -4 }, { 56395, 10, -4 }, { 7526, 10, -4 }, { 31577, 10, -4 }, { 17263, 10, -4 }, { 59899, 10, -4 }, { 5861, 10, -4 }, { 37515, 10, -4 }, { 55696, 10, -4 }, { 40966, 10, -4 }, { -6418, 10, -4 }, { 65193, 10, -4 }, { 59931, 10, -4 }, { 12018, 10, -4 }, { -12912, 10, -4 }, { 2816, 10, -4 }, { -12764, 10, -4 }, { 31716, 10, -4 }, { -25836, 10, -4 }, { -32331, 10, -4 }, { -25817, 10, -4 }, { -32655, 10, -4 }, { -4611, 10, -3 }, { -46425, 10, -4 }, { -5271, 10, -3 }, { -7502, 10, -3 }, { 3996, 10, -3 }, { 32571, 10, -4 }, { 34494, 10, -4 }, { 14089, 10, -4 }, { 16725, 10, -4 }, { 70685, 10, -4 }, { 55011, 10, -4 }, { 14636, 10, -4 }, { 5757, 10, -3 }, { 61938, 10, -4 }, { 34685, 10, -4 }, { 38804, 10, -4 }, { 63365, 10, -4 }, { 63285, 10, -4 }, { 75847, 10, -4 }, { 56694, 10, -4 }, { 7076, 10, -3 }, { 55362, 10, -4 }, { 14579, 10, -4 }, { 20749, 10, -4 }, { 4092, 10, -4 }, { -615, 10, -3 }, { 11202, 10, -4 }, { 793, 10, -4 }, { 29363, 10, -4 }, { 29176, 10, -4 }, { -30921, 10, -4 }, { -1285, 10, -3 }, { -51322, 10, -4 }, { -85017, 10, -4 }, { -73681, 10, -4 }, { -74502, 10, -4 } }, y { { 916, 10, -3 }, { -32544, 10, -4 }, { 24762, 10, -4 }, { -12483, 10, -4 }, { 10538, 10, -4 }, { -2081, 10, -4 }, { -2515, 10, -4 }, { -10884, 10, -4 }, { -6162, 10, -4 }, { -6918, 10, -4 }, { 9318, 10, -4 }, { 851, 10, -4 }, { 11749, 10, -4 }, { 22962, 10, -4 }, { 23295, 10, -4 }, { -11124, 10, -4 }, { -1823, 10, -4 }, { -15704, 10, -4 }, { -24116, 10, -4 }, { 737, 10, -4 }, { -3, 10, -1 }, { -20778, 10, -4 }, { 13607, 10, -4 }, { 3426, 10, -4 }, { -6293, 10, -4 }, { -18352, 10, -4 }, { 16057, 10, -4 }, { -4053, 10, -4 }, { 17965, 10, -4 }, { 8737, 10, -4 }, { 5666, 10, -4 }, { -9376, 10, -4 }, { 528, 10, -4 }, { -16117, 10, -4 }, { 2689, 10, -4 }, { -14198, 10, -4 }, { 947, 10, -3 }, { 7876, 10, -4 }, { 7376, 10, -4 }, { 30668, 10, -4 }, { 25559, 10, -4 }, { 2287, 10, -3 }, { 32909, 10, -4 }, { -10478, 10, -4 }, { 7152, 10, -4 }, { -1829, 10, -4 }, { -24385, 10, -4 }, { -16572, 10, -4 }, { -16347, 10, -4 }, { -31566, 10, -4 }, { -2288, 10, -3 }, { -28527, 10, -4 }, { -9251, 10, -4 }, { -8301, 10, -4 }, { 5986, 10, -4 }, { 5237, 10, -4 }, { 23534, 10, -4 }, { -25893, 10, -4 }, { -37923, 10, -4 }, { 27309, 10, -4 }, { 7124, 10, -4 }, { -5049, 10, -4 }, { 11201, 10, -4 } }, z { { -14766, 10, -4 }, { 6847, 10, -4 }, { -13005, 10, -4 }, { 16367, 10, -4 }, { 10744, 10, -4 }, { 7923, 10, -4 }, { 3842, 10, -4 }, { -9364, 10, -4 }, { -3273, 10, -4 }, { 1881, 10, -4 }, { -5566, 10, -4 }, { -19432, 10, -4 }, { 13024, 10, -4 }, { -32, 10, -4 }, { 3974, 10, -4 }, { -3935, 10, -4 }, { 1657, 10, -3 }, { -3334, 10, -4 }, { -15585, 10, -4 }, { -7192, 10, -4 }, { -33925, 10, -4 }, { 3705, 10, -4 }, { 24983, 10, -4 }, { -2876, 10, -4 }, { 4799, 10, -4 }, { 805, 10, -3 }, { -6281, 10, -4 }, { 9631, 10, -4 }, { -1271, 10, -4 }, { 6078, 10, -4 }, { 1418, 10, -4 }, { 16055, 10, -4 }, { -11857, 10, -4 }, { -6714, 10, -4 }, { 6104, 10, -4 }, { 10092, 10, -4 }, { -7586, 10, -4 }, { -15289, 10, -4 }, { -19652, 10, -4 }, { -7603, 10, -4 }, { 8601, 10, -4 }, { -5003, 10, -4 }, { 8788, 10, -4 }, { 23045, 10, -4 }, { 22528, 10, -4 }, { 13994, 10, -4 }, { 2516, 10, -4 }, { -4819, 10, -4 }, { -13264, 10, -4 }, { -7967, 10, -4 }, { -22077, 10, -4 }, { -2175, 10, -3 }, { -34632, 10, -4 }, { -38525, 10, -4 }, { -39861, 10, -4 }, { 31471, 10, -4 }, { 28542, 10, -4 }, { 14003, 10, -4 }, { 12181, 10, -4 }, { -3824, 10, -4 }, { 562, 10, -3 }, { -437, 10, -4 }, { -8025, 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 "045D26F700000003" }, { 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 { 1041269, 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 { 50877, 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 18260552233570100088", "10165383 225 18335704932056535750", "10319926 262 18333450945550583306", "11045977 3 18410294722267559914", "11370993 144 18408320008491278666", "11595378 159 17022891329361767796", "11991303 11 17203325671351860015", "12236239 1 16660368081886523542", "12422481 6 17385443189644959175", "12516196 113 14851605479239234596", "12553582 1 15430028877458051190", "12596602 18 17022903475397464272", "12633257 1 18334566962953734640", "13402501 40 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} }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 22, 45, 8, 44, 79, 50, 75, 40, 4, 60, 25, 30, 43, 6, 66, 11, 67, 41, 77, 53, 72, 76, 9, 86, 31, 39, 33, 16, 5, 19, 10, 80, 52, 20, 21, 64, 81, 73, 34, 14, 55, 82, 56, 26, 58, 42, 29, 74, 51, 27, 70, 62, 84, 12, 15, 69, 54, 47, 38, 48, 7, 23, 32, 49, 46, 18, 17, 2, 24, 35, 85, 78, 83, 13, 59, 63, 71, 68, 1, 65, 36, 61, 37, 28, 57 } } } } }, 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 { "27", "1 -0.36", "12 0.28", "13 -0.28", "15 0.14", "16 -0.14", "2 -0.53", "20 0.08", "22 0.08", "23 -0.3", "24 0.09", "25 0.09", "26 -0.15", "27 0.47", "28 0.47", "29 -0.14", "3 -0.57", "30 0.09", "31 0.28", "4 -0.57", "5 -0.36", "56 0.15", "57 0.15", "58 0.15", "59 0.45", "6 0.14", "60 0.15", "8 0.14" } }, { 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 { 56, 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 { "10", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 7 17 18 hydrophobe", "5 1 8 12 16 20 rings", "6 16 20 22 24 25 26 rings", "6 24 25 27 28 29 30 rings", "6 6 7 11 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }