PC-Compounds ::= { { id { id cid 68297563 }, 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, 75, 76, 77, 78, 79, 80 }, element { s, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 25, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 35, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 42, 42, 43, 43, 44, 44, 45, 46, 46, 46 }, aid2 { 34, 40, 10, 12, 19, 27, 23, 31, 24, 37, 25, 38, 26, 39, 28, 29, 32, 46, 15, 34, 41, 13, 14, 47, 15, 48, 49, 17, 18, 16, 20, 21, 19, 50, 22, 51, 23, 25, 52, 24, 53, 23, 54, 26, 26, 28, 55, 56, 57, 58, 32, 35, 33, 34, 36, 59, 60, 61, 33, 62, 36, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 41, 42, 43, 44, 74, 45, 75, 45, 76, 77, 78, 79, 80 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 47, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 72983, 10, -4 }, { -38172, 10, -4 }, { -435, 10, -3 }, { -20706, 10, -4 }, { -43544, 10, -4 }, { -41524, 10, -4 }, { -43362, 10, -4 }, { 16002, 10, -4 }, { 10028, 10, -4 }, { -38853, 10, -4 }, { 55291, 10, -4 }, { -43287, 10, -4 }, { -40068, 10, -4 }, { -37244, 10, -4 }, { -40012, 10, -4 }, { -40881, 10, -4 }, { -23478, 10, -4 }, { -45415, 10, -4 }, { -17882, 10, -4 }, { -40791, 10, -4 }, { -41805, 10, -4 }, { -3982, 10, -3 }, { -26055, 10, -4 }, { -42635, 10, -4 }, { -41621, 10, -4 }, { -42543, 10, -4 }, { 2709, 10, -4 }, { 16757, 10, -4 }, { 25905, 10, -4 }, { 46369, 10, -4 }, { -29746, 10, -4 }, { 22908, 10, -4 }, { 33141, 10, -4 }, { 56963, 10, -4 }, { 39133, 10, -4 }, { 49365, 10, -4 }, { -43574, 10, -4 }, { -40557, 10, -4 }, { -31077, 10, -4 }, { 78489, 10, -4 }, { 6755, 10, -3 }, { 91549, 10, -4 }, { 69788, 10, -4 }, { 93488, 10, -4 }, { 82764, 10, -4 }, { 7819, 10, -4 }, { -54167, 10, -4 }, { -30198, 10, -4 }, { -47785, 10, -4 }, { -16972, 10, -4 }, { -56156, 10, -4 }, { -40067, 10, -4 }, { -41727, 10, -4 }, { -46771, 10, -4 }, { 3269, 10, -4 }, { -2355, 10, -4 }, { 22401, 10, -4 }, { 21836, 10, -4 }, { -2379, 10, -3 }, { -34688, 10, -4 }, { -36895, 10, -4 }, { 31303, 10, -4 }, { 41594, 10, -4 }, { 59393, 10, -4 }, { -4438, 10, -3 }, { -34149, 10, -4 }, { -52318, 10, -4 }, { -40614, 10, -4 }, { -49246, 10, -4 }, { -31078, 10, -4 }, { -25623, 10, -4 }, { -2488, 10, -3 }, { -33379, 10, -4 }, { 99971, 10, -4 }, { 61481, 10, -4 }, { 103519, 10, -4 }, { 84464, 10, -4 }, { 12595, 10, -4 }, { 10721, 10, -4 }, { -2969, 10, -4 } }, y { { 3364, 10, -4 }, { 11591, 10, -4 }, { 42519, 10, -4 }, { 64624, 10, -4 }, { -41914, 10, -4 }, { -5372, 10, -3 }, { -61288, 10, -4 }, { 34566, 10, -4 }, { 9369, 10, -4 }, { -2546, 10, -4 }, { -15399, 10, -4 }, { 15628, 10, -4 }, { 4015, 10, -4 }, { 2866, 10, -3 }, { -678, 10, -3 }, { -21088, 10, -4 }, { 29633, 10, -4 }, { 39752, 10, -4 }, { 41698, 10, -4 }, { -30817, 10, -4 }, { -2486, 10, -3 }, { 51818, 10, -4 }, { 5279, 10, -3 }, { -38362, 10, -4 }, { -44318, 10, -4 }, { -48091, 10, -4 }, { 52028, 10, -4 }, { 46906, 10, -4 }, { 25493, 10, -4 }, { 7093, 10, -4 }, { 75474, 10, -4 }, { 12847, 10, -4 }, { 3648, 10, -4 }, { -2425, 10, -4 }, { 28938, 10, -4 }, { 19738, 10, -4 }, { -3135, 10, -3 }, { -49015, 10, -4 }, { -68157, 10, -4 }, { -12803, 10, -4 }, { -21491, 10, -4 }, { -17463, 10, -4 }, { -35327, 10, -4 }, { -31201, 10, -4 }, { -40034, 10, -4 }, { -3746, 10, -4 }, { 16627, 10, -4 }, { 44, 10, -2 }, { 2819, 10, -4 }, { 21116, 10, -4 }, { 39135, 10, -4 }, { -2742, 10, -3 }, { -17072, 10, -4 }, { 60008, 10, -4 }, { 61554, 10, -4 }, { 5356, 10, -3 }, { 54149, 10, -4 }, { 45436, 10, -4 }, { 8407, 10, -3 }, { 78379, 10, -4 }, { 73347, 10, -4 }, { -6279, 10, -4 }, { 38704, 10, -4 }, { 22952, 10, -4 }, { -35991, 10, -4 }, { -25767, 10, -4 }, { -24854, 10, -4 }, { -57827, 10, -4 }, { -42963, 10, -4 }, { -43826, 10, -4 }, { -63636, 10, -4 }, { -68066, 10, -4 }, { -78537, 10, -4 }, { -10625, 10, -4 }, { -42316, 10, -4 }, { -35016, 10, -4 }, { -50687, 10, -4 }, { -5111, 10, -4 }, { -11467, 10, -4 }, { -4796, 10, -4 } }, z { { -98, 10, -4 }, { 18707, 10, -4 }, { -6832, 10, -4 }, { -11147, 10, -4 }, { -26472, 10, -4 }, { 19901, 10, -4 }, { -6684, 10, -4 }, { 1069, 10, -3 }, { 586, 10, -4 }, { 19251, 10, -4 }, { 367, 10, -4 }, { 5916, 10, -4 }, { -3242, 10, -4 }, { 1382, 10, -4 }, { 7057, 10, -4 }, { 3447, 10, -4 }, { -644, 10, -4 }, { -798, 10, -4 }, { -4853, 10, -4 }, { 13443, 10, -4 }, { -995, 10, -3 }, { -5004, 10, -4 }, { -7032, 10, -4 }, { -13351, 10, -4 }, { 10042, 10, -4 }, { -3355, 10, -4 }, { 1048, 10, -4 }, { 3577, 10, -4 }, { 8408, 10, -4 }, { 3826, 10, -4 }, { -13145, 10, -4 }, { 3341, 10, -4 }, { 1048, 10, -4 }, { 1455, 10, -4 }, { 11184, 10, -4 }, { 8895, 10, -4 }, { -36056, 10, -4 }, { 3333, 10, -3 }, { -8962, 10, -4 }, { -2464, 10, -4 }, { -1884, 10, -4 }, { -4675, 10, -4 }, { -358, 10, -3 }, { -632, 10, -3 }, { -5784, 10, -4 }, { -4568, 10, -4 }, { 703, 10, -3 }, { -7937, 10, -4 }, { -1088, 10, -3 }, { 1156, 10, -4 }, { 741, 10, -4 }, { 23712, 10, -4 }, { -17458, 10, -4 }, { -6498, 10, -4 }, { -4314, 10, -4 }, { 10665, 10, -4 }, { 9547, 10, -4 }, { -6043, 10, -4 }, { -16394, 10, -4 }, { -3812, 10, -4 }, { -21166, 10, -4 }, { -2927, 10, -4 }, { 15265, 10, -4 }, { 11537, 10, -4 }, { -45942, 10, -4 }, { -35953, 10, -4 }, { -34898, 10, -4 }, { 39832, 10, -4 }, { 36132, 10, -4 }, { 35125, 10, -4 }, { -17306, 10, -4 }, { 6, 10, -3 }, { -11511, 10, -4 }, { -5107, 10, -4 }, { -3178, 10, -4 }, { -8042, 10, -4 }, { -7086, 10, -4 }, { -1433, 10, -3 }, { 2639, 10, -4 }, { -6148, 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 "0412235B00000023" }, { 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 { 1956528, 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 { 76228, 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 { "10290309 65 17833554496912515433", "10462674 296 18341046436147132450", "11093857 51 17042601492671799113", "117089 54 18337956800373342162", "11801155 225 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10, 0 }, { -402, 10, -2 }, { -301, 10, -2 }, { 317, 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 { 1943494, 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 { 4922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 35, 22, 41, 99, 23, 40, 51, 74, 78, 84, 48, 72, 86, 13, 46, 71, 8, 42, 88, 4, 92, 58, 36, 38, 31, 101, 49, 87, 70, 12, 68, 76, 44, 94, 52, 14, 37, 65, 91, 81, 21, 63, 10, 95, 82, 96, 25, 9, 27, 45, 73, 15, 47, 85, 33, 89, 43, 66, 97, 90, 98, 64, 39, 83, 61, 24, 34, 26, 54, 1, 17, 5, 11, 79, 60, 62, 69, 7, 18, 93, 67, 104, 59, 102, 29, 2, 56, 6, 103, 19, 80, 28, 100, 30, 77, 20, 3, 57, 32, 53, 50, 55, 16, 75 } } } } }, 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 { "58", "1 -0.08", "10 -0.51", "11 -0.57", "12 0.42", "13 0.06", "14 -0.14", "15 0.3", "16 0.09", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.22", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.08", "26 0.08", "27 0.28", "28 0.28", "29 0.08", "3 -0.36", "30 0.05", "31 0.28", "32 0.08", "33 -0.15", "34 0.33", "35 -0.15", "36 -0.15", "37 0.28", "38 0.28", "39 0.28", "4 -0.36", "40 0.04", "41 0.23", "42 -0.15", "43 -0.15", "44 -0.15", "45 -0.15", "46 0.28", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.36", "62 0.15", "63 0.15", "64 0.15", "7 -0.36", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "8 -0.36", "9 -0.36" } }, { 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 { 136, 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 { "15", "1 10 acceptor", "1 11 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 1 11 34 40 41 rings", "5 2 10 12 13 15 rings", "6 14 17 18 19 22 23 rings", "6 16 20 21 24 25 26 rings", "6 29 30 32 33 35 36 rings", "6 40 41 42 43 44 45 rings" } } }, count { heavy-atom 46, 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 2 } } }