PC-Compounds ::= { { id { id cid 60193936 }, 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 }, element { s, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 2, 3, 7, 22, 20, 54, 26, 37, 29, 38, 11, 12, 13, 15, 18, 16, 19, 46, 11, 12, 13, 14, 39, 40, 41, 42, 43, 44, 16, 17, 16, 20, 45, 19, 21, 24, 47, 48, 23, 49, 50, 25, 51, 27, 28, 26, 52, 29, 30, 26, 53, 31, 55, 32, 56, 33, 34, 57, 35, 58, 35, 59, 36, 60, 36, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 16, bottom 20, below 45, 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, 65, 66, 67, 68, 69 }, conformers { { x { { 31146, 10, -4 }, { 40847, 10, -4 }, { 25852, 10, -4 }, { -3561, 10, -3 }, { 35852, 10, -4 }, { -49959, 10, -4 }, { 18649, 10, -4 }, { -2485, 10, -3 }, { -7406, 10, -4 }, { 258, 10, -4 }, { 11037, 10, -4 }, { 7019, 10, -4 }, { -14052, 10, -4 }, { 1022, 10, -4 }, { -24612, 10, -4 }, { -10691, 10, -4 }, { 11941, 10, -4 }, { -25285, 10, -4 }, { 6322, 10, -4 }, { -30992, 10, -4 }, { 25991, 10, -4 }, { 38955, 10, -4 }, { 14081, 10, -4 }, { -38644, 10, -4 }, { 3385, 10, -3 }, { 27967, 10, -4 }, { 34843, 10, -4 }, { 49182, 10, -4 }, { -5035, 10, -3 }, { -39232, 10, -4 }, { 4096, 10, -3 }, { 55301, 10, -4 }, { -62647, 10, -4 }, { -51528, 10, -4 }, { 51189, 10, -4 }, { -63235, 10, -4 }, { 29232, 10, -4 }, { -62403, 10, -4 }, { 7619, 10, -4 }, { 16938, 10, -4 }, { 10051, 10, -4 }, { 1752, 10, -4 }, { -15164, 10, -4 }, { -15626, 10, -4 }, { -30574, 10, -4 }, { -14004, 10, -4 }, { -23824, 10, -4 }, { -17162, 10, -4 }, { -39722, 10, -4 }, { -24002, 10, -4 }, { 30853, 10, -4 }, { 8914, 10, -4 }, { 44678, 10, -4 }, { -39695, 10, -4 }, { 26841, 10, -4 }, { 52481, 10, -4 }, { -30205, 10, -4 }, { 37745, 10, -4 }, { 63247, 10, -4 }, { -72144, 10, -4 }, { -51987, 10, -4 }, { 55945, 10, -4 }, { -72804, 10, -4 }, { 37, 10, -1 }, { 23098, 10, -4 }, { 23524, 10, -4 }, { -60214, 10, -4 }, { -69062, 10, -4 }, { -67141, 10, -4 } }, y { { 2824, 10, -3 }, { 2414, 10, -3 }, { 41847, 10, -4 }, { -30242, 10, -4 }, { -49702, 10, -4 }, { 19057, 10, -4 }, { 17127, 10, -4 }, { 3763, 10, -4 }, { -28572, 10, -4 }, { 5467, 10, -4 }, { 9634, 10, -4 }, { 15629, 10, -4 }, { 9111, 10, -4 }, { -929, 10, -3 }, { -1104, 10, -3 }, { -161, 10, -2 }, { -17689, 10, -4 }, { 10349, 10, -4 }, { -29825, 10, -4 }, { -1736, 10, -3 }, { -16491, 10, -4 }, { 26094, 10, -4 }, { -40745, 10, -4 }, { 8602, 10, -4 }, { -27342, 10, -4 }, { -39282, 10, -4 }, { 33745, 10, -4 }, { 16731, 10, -4 }, { 13042, 10, -4 }, { 2461, 10, -4 }, { 32033, 10, -4 }, { 15018, 10, -4 }, { 11342, 10, -4 }, { 759, 10, -4 }, { 22668, 10, -4 }, { 52, 10, -2 }, { -61664, 10, -4 }, { 23284, 10, -4 }, { 16392, 10, -4 }, { 1631, 10, -4 }, { 11858, 10, -4 }, { 2514, 10, -3 }, { 19987, 10, -4 }, { 5192, 10, -4 }, { -14259, 10, -4 }, { -35814, 10, -4 }, { 21179, 10, -4 }, { 6923, 10, -4 }, { -11586, 10, -4 }, { -1818, 10, -3 }, { -7314, 10, -4 }, { -49747, 10, -4 }, { -26345, 10, -4 }, { -34093, 10, -4 }, { 41032, 10, -4 }, { 10612, 10, -4 }, { -1069, 10, -4 }, { 37972, 10, -4 }, { 7709, 10, -4 }, { 14529, 10, -4 }, { -4028, 10, -4 }, { 21324, 10, -4 }, { 3868, 10, -4 }, { -6888, 10, -3 }, { -60051, 10, -4 }, { -66106, 10, -4 }, { 27843, 10, -4 }, { 14799, 10, -4 }, { 3102, 10, -3 } }, z { { 13648, 10, -4 }, { 23764, 10, -4 }, { 13954, 10, -4 }, { 16616, 10, -4 }, { -7277, 10, -4 }, { 749, 10, -3 }, { 12666, 10, -4 }, { 8891, 10, -4 }, { 1218, 10, -4 }, { 12891, 10, -4 }, { 23197, 10, -4 }, { 3312, 10, -4 }, { 17524, 10, -4 }, { 7996, 10, -4 }, { 7684, 10, -4 }, { 5722, 10, -4 }, { 4728, 10, -4 }, { -4155, 10, -4 }, { 523, 10, -4 }, { 20111, 10, -4 }, { 4733, 10, -4 }, { -212, 10, -3 }, { -3554, 10, -4 }, { -10875, 10, -4 }, { 676, 10, -4 }, { -3392, 10, -4 }, { -13035, 10, -4 }, { -3623, 10, -4 }, { -4729, 10, -4 }, { -23385, 10, -4 }, { -25455, 10, -4 }, { -16041, 10, -4 }, { -11093, 10, -4 }, { -29749, 10, -4 }, { -26957, 10, -4 }, { -23603, 10, -4 }, { -11333, 10, -4 }, { 1303, 10, -3 }, { 31119, 10, -4 }, { 27746, 10, -4 }, { -65, 10, -2 }, { 1993, 10, -4 }, { 18536, 10, -4 }, { 27664, 10, -4 }, { -949, 10, -4 }, { -1272, 10, -4 }, { -3013, 10, -4 }, { -10688, 10, -4 }, { 23361, 10, -4 }, { 28509, 10, -4 }, { 7869, 10, -4 }, { -6641, 10, -4 }, { 733, 10, -4 }, { 24554, 10, -4 }, { -12104, 10, -4 }, { 4724, 10, -4 }, { -283, 10, -2 }, { -3396, 10, -3 }, { -17218, 10, -4 }, { -6939, 10, -4 }, { -39487, 10, -4 }, { -36628, 10, -4 }, { -28568, 10, -4 }, { -14072, 10, -4 }, { -20263, 10, -4 }, { -3107, 10, -4 }, { 22742, 10, -4 }, { 14941, 10, -4 }, { 6891, 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 "03967C9000000001" }, { 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 { 1085965, 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 { 76319, 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 { "10190108 129 17836099127776024387", "10721379 63 18059852831565652168", "10930396 42 17757512354746089362", 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"5265222 85 17903946666078838604", "552612 73 18190201086480116219", "57527295 17 17989204846116083265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74158, 10, -2 }, { 1344, 10, -2 }, { 657, 10, -2 }, { 261, 10, -2 }, { 1402, 10, -2 }, { 914, 10, -2 }, { -93, 10, -2 }, { -1051, 10, -2 }, { -801, 10, -2 }, { -1148, 10, -2 }, { -14, 10, -1 }, { 8, 10, -1 }, { -178, 10, -2 }, { 45, 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 { 1614279, 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 { 4077, 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, 111, 46, 18, 34, 7, 91, 89, 55, 42, 107, 98, 99, 110, 33, 43, 30, 85, 78, 51, 47, 113, 104, 58, 22, 62, 81, 12, 96, 86, 74, 88, 114, 15, 108, 24, 82, 57, 19, 67, 61, 41, 63, 27, 105, 69, 93, 75, 112, 40, 100, 56, 102, 103, 68, 87, 13, 90, 70, 23, 54, 20, 50, 79, 73, 38, 21, 3, 60, 71, 28, 52, 83, 14, 25, 66, 53, 5, 32, 106, 94, 9, 29, 45, 31, 76, 35, 44, 72, 65, 101, 2, 77, 84, 59, 109, 8, 80, 36, 48, 37, 10, 26, 4, 92, 6, 49, 17, 64, 11, 97, 39, 16, 95 } } } } }, 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 { "51", "1 1.45", "10 0.16", "11 0.31", "12 0.31", "13 0.27", "14 -0.16", "15 0.45", "16 -0.33", "18 0.41", "19 -0.15", "2 -0.65", "20 0.28", "21 -0.15", "22 -0.01", "23 -0.15", "24 -0.14", "25 -0.15", "26 0.08", 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28 31 32 35 rings", "6 24 29 30 33 34 36 rings", "6 8 10 13 14 15 16 rings" } } }, count { heavy-atom 38, 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 } } }