PC-Compounds ::= { { id { id cid 636044 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { p, p, 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, 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, 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 42 }, aid2 { 11, 19, 20, 12, 21, 22, 7, 8, 5, 6, 9, 10, 7, 13, 8, 14, 11, 12, 43, 44, 45, 46, 47, 48, 15, 16, 17, 49, 18, 50, 17, 51, 18, 52, 53, 54, 23, 27, 24, 28, 25, 29, 26, 30, 31, 55, 32, 56, 33, 57, 34, 58, 35, 59, 36, 60, 37, 61, 38, 62, 39, 63, 40, 64, 41, 65, 42, 66, 39, 67, 40, 68, 41, 69, 42, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -22591, 10, -4 }, { 22593, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { -1254, 10, -3 }, { 12544, 10, -4 }, { -11714, 10, -4 }, { 11713, 10, -4 }, { 1566, 10, -4 }, { -1565, 10, -4 }, { -23191, 10, -4 }, { 23188, 10, -4 }, { -2527, 10, -3 }, { 25275, 10, -4 }, { -35675, 10, -4 }, { 35673, 10, -4 }, { -36717, 10, -4 }, { 36721, 10, -4 }, { -399, 10, -2 }, { -18843, 10, -4 }, { 39904, 10, -4 }, { 18839, 10, -4 }, { -48855, 10, -4 }, { -13699, 10, -4 }, { 48855, 10, -4 }, { 13697, 10, -4 }, { -44175, 10, -4 }, { -21139, 10, -4 }, { 44184, 10, -4 }, { 21131, 10, -4 }, { -62111, 10, -4 }, { -10836, 10, -4 }, { 62111, 10, -4 }, { 1083, 10, -3 }, { -57431, 10, -4 }, { -18274, 10, -4 }, { 57441, 10, -4 }, { 18263, 10, -4 }, { -66398, 10, -4 }, { -13123, 10, -4 }, { 66405, 10, -4 }, { 13112, 10, -4 }, { 10332, 10, -4 }, { 2695, 10, -4 }, { -7086, 10, -4 }, { -10327, 10, -4 }, { -2701, 10, -4 }, { 7089, 10, -4 }, { -26444, 10, -4 }, { 26453, 10, -4 }, { -44954, 10, -4 }, { 44952, 10, -4 }, { -46411, 10, -4 }, { 46416, 10, -4 }, { -46052, 10, -4 }, { -1183, 10, -3 }, { 46047, 10, -4 }, { 11832, 10, -4 }, { -37352, 10, -4 }, { -25461, 10, -4 }, { 37364, 10, -4 }, { 25452, 10, -4 }, { -69105, 10, -4 }, { -6822, 10, -4 }, { 69102, 10, -4 }, { 6816, 10, -4 }, { -60773, 10, -4 }, { -20129, 10, -4 }, { 60788, 10, -4 }, { 20113, 10, -4 }, { -76721, 10, -4 }, { -10909, 10, -4 }, { 76729, 10, -4 }, { 10894, 10, -4 } }, y { { 9427, 10, -4 }, { 9433, 10, -4 }, { -9843, 10, -4 }, { -39362, 10, -4 }, { -30771, 10, -4 }, { -30768, 10, -4 }, { -16812, 10, -4 }, { -1681, 10, -3 }, { -48248, 10, -4 }, { -48278, 10, -4 }, { -891, 10, -3 }, { -8903, 10, -4 }, { -36584, 10, -4 }, { -36576, 10, -4 }, { -1486, 10, -3 }, { -14847, 10, -4 }, { -28716, 10, -4 }, { -28704, 10, -4 }, { 1467, 10, -3 }, { 124, 10, -2 }, { 14675, 10, -4 }, { 12389, 10, -4 }, { 13672, 10, -4 }, { 24707, 10, -4 }, { 13664, 10, -4 }, { 24694, 10, -4 }, { 19675, 10, -4 }, { 2355, 10, -4 }, { 19691, 10, -4 }, { 2335, 10, -4 }, { 17688, 10, -4 }, { 26985, 10, -4 }, { 1768, 10, -3 }, { 26959, 10, -4 }, { 23691, 10, -4 }, { 4634, 10, -4 }, { 23706, 10, -4 }, { 4602, 10, -4 }, { 22697, 10, -4 }, { 1695, 10, -3 }, { 227, 10, -2 }, { 16913, 10, -4 }, { -54793, 10, -4 }, { -42144, 10, -4 }, { -54796, 10, -4 }, { -54826, 10, -4 }, { -42192, 10, -4 }, { -54824, 10, -4 }, { -47392, 10, -4 }, { -47383, 10, -4 }, { -9498, 10, -4 }, { -9485, 10, -4 }, { -33447, 10, -4 }, { -33433, 10, -4 }, { 973, 10, -3 }, { 32658, 10, -4 }, { 9714, 10, -4 }, { 32652, 10, -4 }, { 2053, 10, -3 }, { -7298, 10, -4 }, { 20557, 10, -4 }, { -7317, 10, -4 }, { 16888, 10, -4 }, { 36572, 10, -4 }, { 1687, 10, -3 }, { 36543, 10, -4 }, { 27588, 10, -4 }, { -3146, 10, -4 }, { 27612, 10, -4 }, { -3186, 10, -4 }, { 25815, 10, -4 }, { 18729, 10, -4 }, { 25817, 10, -4 }, { 18682, 10, -4 } }, z { { 2824, 10, -4 }, { -2825, 10, -4 }, { -7, 10, -4 }, { -2, 10, -4 }, { 156, 10, -3 }, { -1578, 10, -4 }, { 1458, 10, -4 }, { -1476, 10, -4 }, { 12563, 10, -4 }, { -1255, 10, -3 }, { 2895, 10, -4 }, { -2915, 10, -4 }, { 3151, 10, -4 }, { -317, 10, -3 }, { 4454, 10, -4 }, { -4477, 10, -4 }, { 4582, 10, -4 }, { -4604, 10, -4 }, { 4989, 10, -4 }, { -14785, 10, -4 }, { -498, 10, -3 }, { 14785, 10, -4 }, { -565, 10, -3 }, { -18789, 10, -4 }, { 5662, 10, -4 }, { 18799, 10, -4 }, { 1728, 10, -3 }, { -24153, 10, -4 }, { -17264, 10, -4 }, { 24145, 10, -4 }, { -3997, 10, -4 }, { -32249, 10, -4 }, { 4018, 10, -4 }, { 32261, 10, -4 }, { 18932, 10, -4 }, { -37614, 10, -4 }, { -18907, 10, -4 }, { 37606, 10, -4 }, { 8293, 10, -4 }, { -41661, 10, -4 }, { -8266, 10, -4 }, { 41664, 10, -4 }, { 11924, 10, -4 }, { 21612, 10, -4 }, { 14094, 10, -4 }, { -11891, 10, -4 }, { -2161, 10, -3 }, { -14071, 10, -4 }, { 3312, 10, -4 }, { -3327, 10, -4 }, { 5901, 10, -4 }, { -5926, 10, -4 }, { 5856, 10, -4 }, { -588, 10, -3 }, { -15359, 10, -4 }, { -11612, 10, -4 }, { 15365, 10, -4 }, { 11629, 10, -4 }, { 25703, 10, -4 }, { -2179, 10, -3 }, { -25689, 10, -4 }, { 21773, 10, -4 }, { -12268, 10, -4 }, { -35401, 10, -4 }, { 1229, 10, -3 }, { 35422, 10, -4 }, { 28502, 10, -4 }, { -44963, 10, -4 }, { -28473, 10, -4 }, { 44947, 10, -4 }, { 9584, 10, -4 }, { -52143, 10, -4 }, { -955, 10, -3 }, { 52146, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009B48C00000001" }, { 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 { 16671, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release 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Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "66", "1 -0.04", "11 0.01", "12 0.01", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.01", "2 -0.04", "20 0.01", "21 0.01", "22 0.01", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.17", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 0.29", "40 -0.15", "41 -0.15", "42 -0.15", "49 0.15", "5 -0.14", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.14", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.08", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "8 0.08" } }, { 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 { 64, 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 3 acceptor", "3 4 9 10 hydrophobe", "6 19 23 27 31 35 39 rings", "6 20 24 28 32 36 40 rings", "6 21 25 29 33 37 41 rings", "6 22 26 30 34 38 42 rings", "6 3 4 5 6 7 8 rings", "6 5 7 11 13 15 17 rings", "6 6 8 12 14 16 18 rings" } } }, count { heavy-atom 42, 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 } } }