PC-Compounds ::= { { id { id cid 60396764 }, 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 }, element { o, o, o, n, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 10, 11, 17, 25, 19, 8, 9, 12, 14, 15, 16, 12, 22, 19, 24, 55, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 13, 18, 19, 17, 38, 39, 20, 40, 41, 21, 42, 43, 44, 45, 23, 46, 47, 48, 49, 50, 51, 52, 23, 53, 54, 26, 27, 28, 29, 28, 56, 29, 57, 58, 59 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -3015, 10, -3 }, { 37025, 10, -4 }, { -18587, 10, -4 }, { -40627, 10, -4 }, { 69051, 10, -4 }, { -6016, 10, -3 }, { -17473, 10, -4 }, { -32719, 10, -4 }, { -46834, 10, -4 }, { -23077, 10, -4 }, { -36443, 10, -4 }, { -4669, 10, -3 }, { -38577, 10, -4 }, { 59953, 10, -4 }, { 688, 10, -2 }, { 82691, 10, -4 }, { 45584, 10, -4 }, { -44677, 10, -4 }, { -24083, 10, -4 }, { 7774, 10, -3 }, { 83216, 10, -4 }, { -65733, 10, -4 }, { -58511, 10, -4 }, { -3607, 10, -4 }, { 23701, 10, -4 }, { 532, 10, -3 }, { 1122, 10, -4 }, { 18972, 10, -4 }, { 14775, 10, -4 }, { -27187, 10, -4 }, { -39739, 10, -4 }, { -54997, 10, -4 }, { -51005, 10, -4 }, { -15313, 10, -4 }, { -18069, 10, -4 }, { -41262, 10, -4 }, { -28808, 10, -4 }, { 61631, 10, -4 }, { 60947, 10, -4 }, { 58689, 10, -4 }, { 71836, 10, -4 }, { 8929, 10, -3 }, { 86886, 10, -4 }, { 42747, 10, -4 }, { 44788, 10, -4 }, { -38778, 10, -4 }, { 75949, 10, -4 }, { 88372, 10, -4 }, { 75618, 10, -4 }, { 77247, 10, -4 }, { 8009, 10, -3 }, { 93569, 10, -4 }, { -76548, 10, -4 }, { -63483, 10, -4 }, { -23251, 10, -4 }, { 2415, 10, -4 }, { -573, 10, -3 }, { 25314, 10, -4 }, { 18401, 10, -4 } }, y { { -36057, 10, -4 }, { -3225, 10, -4 }, { 1747, 10, -3 }, { -10092, 10, -4 }, { 2042, 10, -4 }, { 2996, 10, -4 }, { 6515, 10, -4 }, { -13824, 10, -4 }, { -21295, 10, -4 }, { -2507, 10, -3 }, { -32148, 10, -4 }, { 2511, 10, -4 }, { 13703, 10, -4 }, { -2168, 10, -4 }, { -7454, 10, -4 }, { 3416, 10, -4 }, { 1222, 10, -4 }, { 26196, 10, -4 }, { 12858, 10, -4 }, { -2805, 10, -4 }, { 13225, 10, -4 }, { 15312, 10, -4 }, { 27103, 10, -4 }, { 4035, 10, -4 }, { -846, 10, -4 }, { 8117, 10, -4 }, { -2487, 10, -4 }, { 5677, 10, -4 }, { -4928, 10, -4 }, { -5725, 10, -4 }, { -17521, 10, -4 }, { -25337, 10, -4 }, { -17997, 10, -4 }, { -21713, 10, -4 }, { -28699, 10, -4 }, { -40988, 10, -4 }, { -28745, 10, -4 }, { 2861, 10, -4 }, { -12872, 10, -4 }, { -829, 10, -3 }, { -17519, 10, -4 }, { 7569, 10, -4 }, { -6225, 10, -4 }, { -3884, 10, -4 }, { 12109, 10, -4 }, { 35297, 10, -4 }, { 7699, 10, -4 }, { -4186, 10, -4 }, { -873, 10, -3 }, { 22207, 10, -4 }, { 8757, 10, -4 }, { 16514, 10, -4 }, { 15475, 10, -4 }, { 36734, 10, -4 }, { 3175, 10, -4 }, { 13204, 10, -4 }, { -5729, 10, -4 }, { 9123, 10, -4 }, { -10015, 10, -4 } }, z { { -4555, 10, -4 }, { 12456, 10, -4 }, { -14159, 10, -4 }, { -2097, 10, -4 }, { -4975, 10, -4 }, { -865, 10, -4 }, { 6562, 10, -4 }, { -13905, 10, -4 }, { 5058, 10, -4 }, { -10302, 10, -4 }, { 7644, 10, -4 }, { -1925, 10, -4 }, { -2873, 10, -4 }, { 5575, 10, -4 }, { -16128, 10, -4 }, { 185, 10, -4 }, { 1942, 10, -4 }, { -2723, 10, -4 }, { -4039, 10, -4 }, { -27499, 10, -4 }, { 11774, 10, -4 }, { -752, 10, -4 }, { -1645, 10, -4 }, { 8065, 10, -4 }, { 11017, 10, -4 }, { -1846, 10, -4 }, { 19453, 10, -4 }, { -371, 10, -4 }, { 20929, 10, -4 }, { -18649, 10, -4 }, { -21502, 10, -4 }, { -1054, 10, -4 }, { 14645, 10, -4 }, { -3345, 10, -4 }, { -19333, 10, -4 }, { 11937, 10, -4 }, { 14746, 10, -4 }, { 1514, 10, -3 }, { 7839, 10, -4 }, { -20238, 10, -4 }, { -12975, 10, -4 }, { -7501, 10, -4 }, { 3325, 10, -4 }, { -7319, 10, -4 }, { 747, 10, -4 }, { -3425, 10, -4 }, { -30039, 10, -4 }, { -25313, 10, -4 }, { -36472, 10, -4 }, { 9851, 10, -4 }, { 2126, 10, -3 }, { 13265, 10, -4 }, { 106, 10, -4 }, { -1504, 10, -4 }, { 14251, 10, -4 }, { -10928, 10, -4 }, { 27244, 10, -4 }, { -8468, 10, -4 }, { 29819, 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 "039994DC00000007" }, { 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 { 1021502, 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 { 50747, 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 12901555637356052128", "10165383 225 18273215262834598881", "10411042 1 17977381961330240603", "11135926 11 17894898612625776738", "11200772 48 18408889550766143914", "11524674 6 17632289073551363583", "12082328 90 18260546745082255658", "12655364 131 13613979755033918652", "13757389 114 18410290282041977157", "14856354 85 18410859867060137093", "150020 25 18131638877119054492", "15183329 4 16587745357001120062", "15230672 131 18340202978107271430", "15419008 91 18201706376406988928", "15510794 2 17988924466746299782", "15685185 35 16588891091030149428", "20281389 69 13695588858870873380", "21792965 131 14924221677066696673", "21795232 338 18338520854201872411", "23559900 14 17917421056042906520", "24771293 8 17968373563805868300", "249057 3 18411417319492842525", "25269216 80 18189915252059326726", "2838139 119 16370722643640371324", "3610482 184 17967256386206995978", "397830 11 17916009352159210752", "4073 2 18412261749102699970", "5265222 85 18343579672324708874", "5758199 1 17604150337524125144", "58083652 198 14836397052095604730", "58902169 19 17894355480204886238", "59755656 520 16877943836579098369" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55927, 10, -2 }, { 2275, 10, -2 }, { 28, 10, -1 }, { 168, 10, -2 }, { 4662, 10, -2 }, { 18, 10, -1 }, { 3, 10, -1 }, { -593, 10, -2 }, { 617, 10, -2 }, { -717, 10, -2 }, { 35, 10, -2 }, { 314, 10, -2 }, { 38, 10, -2 }, { 128, 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 { 1169168, 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 { 316, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 7, 72, 60, 1, 31, 91, 85, 3, 30, 89, 75, 86, 9, 77, 52, 18, 45, 73, 83, 68, 84, 71, 15, 53, 6, 70, 25, 58, 74, 63, 28, 22, 49, 80, 47, 43, 78, 79, 59, 69, 44, 24, 50, 64, 20, 61, 11, 19, 88, 46, 48, 62, 65, 16, 35, 57, 87, 67, 54, 39, 82, 26, 40, 56, 10, 8, 13, 81, 38, 17, 32, 76, 66, 51, 2, 41, 27, 42, 5, 12, 33, 14, 23, 36, 4, 21, 55, 90, 34, 29, 37 } } } } }, 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 { "35", "1 -0.56", "10 0.28", "11 0.28", "12 0.41", "13 0.09", "14 0.27", "15 0.27", "16 0.27", "17 0.28", "18 -0.15", "19 0.54", "2 -0.36", "22 0.16", "23 -0.15", "24 0.12", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.84", "46 0.15", "5 -0.81", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "7 -0.55", "8 0.37", "9 0.37" } }, { 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 { 112, 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 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 acceptor", "1 7 donor", "6 1 4 8 9 10 11 rings", "6 24 25 26 27 28 29 rings", "6 6 12 13 18 22 23 rings" } } }, count { heavy-atom 29, 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 2 } } }