PC-Compounds ::= { { id { id cid 60184413 }, 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 }, element { f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 15, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 29, 16, 23, 57, 28, 34, 9, 10, 16, 11, 13, 20, 14, 21, 47, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 14, 17, 14, 23, 41, 16, 18, 19, 42, 21, 24, 22, 43, 44, 22, 45, 46, 26, 48, 49, 25, 50, 51, 52, 53, 27, 54, 28, 55, 29, 30, 28, 56, 31, 32, 58, 33, 59, 33, 60, 61, 62, 63, 64 }, order { single, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 23, below 41, 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, 64 }, conformers { { x { { -44105, 10, -4 }, { 33686, 10, -4 }, { -2903, 10, -3 }, { 31917, 10, -4 }, { 21648, 10, -4 }, { -20248, 10, -4 }, { -6517, 10, -4 }, { 5033, 10, -4 }, { 8873, 10, -4 }, { 18327, 10, -4 }, { -7312, 10, -4 }, { 3939, 10, -4 }, { -20702, 10, -4 }, { -8076, 10, -4 }, { 44568, 10, -4 }, { 32958, 10, -4 }, { 13231, 10, -4 }, { 56797, 10, -4 }, { 42841, 10, -4 }, { -24277, 10, -4 }, { 6374, 10, -4 }, { 57938, 10, -4 }, { -23315, 10, -4 }, { 26674, 10, -4 }, { 12371, 10, -4 }, { -39038, 10, -4 }, { 32773, 10, -4 }, { 25717, 10, -4 }, { -48272, 10, -4 }, { -43472, 10, -4 }, { -61943, 10, -4 }, { -57144, 10, -4 }, { -6638, 10, -3 }, { 24165, 10, -4 }, { 3203, 10, -4 }, { 9747, 10, -4 }, { 25283, 10, -4 }, { 17358, 10, -4 }, { -6022, 10, -4 }, { -7836, 10, -4 }, { -28992, 10, -4 }, { 4771, 10, -3 }, { 54567, 10, -4 }, { 6532, 10, -3 }, { 39756, 10, -4 }, { 36453, 10, -4 }, { -13712, 10, -4 }, { -1846, 10, -3 }, { -22351, 10, -4 }, { 64236, 10, -4 }, { 60928, 10, -4 }, { -30589, 10, -4 }, { -142, 10, -2 }, { 32405, 10, -4 }, { 635, 10, -3 }, { 43153, 10, -4 }, { -30704, 10, -4 }, { -36396, 10, -4 }, { -6913, 10, -3 }, { -60598, 10, -4 }, { -77024, 10, -4 }, { 2103, 10, -3 }, { 15717, 10, -4 }, { 30645, 10, -4 } }, y { { -26311, 10, -4 }, { -27104, 10, -4 }, { 19189, 10, -4 }, { 52607, 10, -4 }, { -19157, 10, -4 }, { -957, 10, -3 }, { 25313, 10, -4 }, { -9596, 10, -4 }, { -15624, 10, -4 }, { -15201, 10, -4 }, { -16012, 10, -4 }, { 5953, 10, -4 }, { 4852, 10, -4 }, { 11785, 10, -4 }, { -26749, 10, -4 }, { -24443, 10, -4 }, { 16083, 10, -4 }, { -34609, 10, -4 }, { -37878, 10, -4 }, { -1199, 10, -3 }, { 28221, 10, -4 }, { -40648, 10, -4 }, { 6451, 10, -4 }, { 16467, 10, -4 }, { 40632, 10, -4 }, { -981, 10, -3 }, { 28819, 10, -4 }, { 40709, 10, -4 }, { -17213, 10, -4 }, { -367, 10, -4 }, { -15174, 10, -4 }, { 1673, 10, -4 }, { -5731, 10, -4 }, { 64433, 10, -4 }, { -24418, 10, -4 }, { -8623, 10, -4 }, { -798, 10, -3 }, { -23767, 10, -4 }, { -15478, 10, -4 }, { -26751, 10, -4 }, { 9794, 10, -4 }, { -17234, 10, -4 }, { -42035, 10, -4 }, { -28568, 10, -4 }, { -34619, 10, -4 }, { -462, 10, -2 }, { 32192, 10, -4 }, { -5917, 10, -4 }, { -22452, 10, -4 }, { -34806, 10, -4 }, { -51147, 10, -4 }, { -965, 10, -4 }, { 5526, 10, -4 }, { 7351, 10, -4 }, { 49523, 10, -4 }, { 29043, 10, -4 }, { 20035, 10, -4 }, { 5486, 10, -4 }, { -2094, 10, -3 }, { 9028, 10, -4 }, { -4143, 10, -4 }, { 6562, 10, -3 }, { 64845, 10, -4 }, { 72938, 10, -4 } }, z { { -7964, 10, -4 }, { 2169, 10, -3 }, { -28202, 10, -4 }, { 7, 10, -1 }, { 3942, 10, -4 }, { -7516, 10, -4 }, { -5976, 10, -4 }, { -3974, 10, -4 }, { 9782, 10, -4 }, { -9585, 10, -4 }, { -10822, 10, -4 }, { -3894, 10, -4 }, { -11044, 10, -4 }, { -7096, 10, -4 }, { -197, 10, -4 }, { 9641, 10, -4 }, { -515, 10, -4 }, { 4978, 10, -4 }, { -10742, 10, -4 }, { 6326, 10, -4 }, { -1986, 10, -4 }, { -9175, 10, -4 }, { -26065, 10, -4 }, { 3717, 10, -4 }, { 465, 10, -4 }, { 8332, 10, -4 }, { 6205, 10, -4 }, { 4579, 10, -4 }, { 953, 10, -4 }, { 17591, 10, -4 }, { 2831, 10, -4 }, { 19471, 10, -4 }, { 12091, 10, -4 }, { 5157, 10, -4 }, { 12978, 10, -4 }, { 18142, 10, -4 }, { -13937, 10, -4 }, { -1633, 10, -3 }, { -21717, 10, -4 }, { -86, 10, -2 }, { -582, 10, -3 }, { -4765, 10, -4 }, { 12727, 10, -4 }, { 8197, 10, -4 }, { -20709, 10, -4 }, { -7562, 10, -4 }, { -7739, 10, -4 }, { 13374, 10, -4 }, { 9069, 10, -4 }, { -15981, 10, -4 }, { -9649, 10, -4 }, { -29557, 10, -4 }, { -32074, 10, -4 }, { 5082, 10, -4 }, { -935, 10, -4 }, { 9434, 10, -4 }, { -37742, 10, -4 }, { 23402, 10, -4 }, { -2917, 10, -4 }, { 26676, 10, -4 }, { 13553, 10, -4 }, { -5271, 10, -4 }, { 12118, 10, -4 }, { 7517, 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 "0396575D00000001" }, { 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 { 941451, 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 { 66152, 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 { "10074138 170 17327997903403552576", "10411042 1 18339365145882925134", "11227688 84 18051680054247367871", "11297750 10 18186798050621097093", "11488393 25 18337663209024812244", "12107183 9 18198356069913158153", "12293681 160 17253962296294980205", "12788726 201 17900828145706347458", "12988421 55 17835782472168102512", "13140716 1 17978227489343651008", "13540713 4 18042104545193482205", "13673619 4 17968388844550037599", "13785724 45 18342466889580213154", "14444916 359 18121222249813202548", "14739800 52 17560235963554102033", 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"4516262 110 18122902294784294309", "5171179 24 18334850611331758829", "6058803 2 18058173993828263671", "6086070 43 18336540500853650709", "6371380 46 17907874134477569788", "86090 222 17313391166253740723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65988, 10, -2 }, { 1257, 10, -2 }, { 718, 10, -2 }, { 172, 10, -2 }, { 1099, 10, -2 }, { 1141, 10, -2 }, { 6, 10, -1 }, { -1444, 10, -2 }, { -418, 10, -2 }, { -147, 10, -1 }, { -94, 10, -2 }, { 159, 10, -2 }, { -15, 10, -2 }, { 141, 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 { 1451124, 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 { 3612, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 18, 33, 43, 27, 44, 38, 20, 32, 21, 40, 34, 46, 15, 24, 10, 47, 36, 9, 22, 17, 31, 35, 37, 30, 28, 39, 45, 23, 42, 14, 5, 29, 11, 16, 25, 8, 13, 2, 7, 41, 19, 4, 3, 6, 26 } } } } }, 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 { "39", "1 -0.19", "10 0.22", "11 0.27", "12 -0.16", "13 0.45", "14 -0.33", "15 0.05", "16 0.58", "2 -0.57", "20 0.41", "21 -0.15", "23 0.28", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.08", "29 0.19", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.36", "47 0.27", "5 -0.51", "54 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "7 0.03", "8 0.16", "9 0.22" } }, { 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 { 8, 10, 0 } }, { 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "4 15 18 19 22 rings", "4 5 8 9 10 rings", "5 7 12 14 17 21 rings", "6 17 21 24 25 27 28 rings", "6 26 29 30 31 32 33 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }