PC-Compounds ::= { { id { id cid 49786793 }, 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 { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 24, 24, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 17, 19, 23, 33, 25, 8, 39, 40, 11, 19, 16, 25, 47, 19, 25, 49, 9, 11, 34, 10, 35, 36, 14, 15, 17, 13, 16, 22, 18, 37, 38, 20, 41, 21, 42, 24, 43, 27, 28, 23, 44, 23, 45, 26, 46, 29, 48, 29, 50, 30, 51, 31, 52, 53, 32, 54, 32, 55, 56, 57, 58, 59 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 11, below 34, 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 }, conformers { { x { { 14399, 10, -4 }, { 70919, 10, -4 }, { -5872, 10, -4 }, { 34791, 10, -4 }, { 17379, 10, -4 }, { -22631, 10, -4 }, { -3489, 10, -4 }, { 39316, 10, -4 }, { 45525, 10, -4 }, { 52309, 10, -4 }, { 28656, 10, -4 }, { -44172, 10, -4 }, { -46902, 10, -4 }, { 45048, 10, -4 }, { 65823, 10, -4 }, { -32338, 10, -4 }, { 28863, 10, -4 }, { -53911, 10, -4 }, { 9181, 10, -4 }, { 51304, 10, -4 }, { 72078, 10, -4 }, { -53745, 10, -4 }, { 64819, 10, -4 }, { -30077, 10, -4 }, { -1016, 10, -3 }, { -51483, 10, -4 }, { -67644, 10, -4 }, { -46732, 10, -4 }, { -39649, 10, -4 }, { -74198, 10, -4 }, { -53285, 10, -4 }, { -67018, 10, -4 }, { 62898, 10, -4 }, { 47477, 10, -4 }, { 52889, 10, -4 }, { 37805, 10, -4 }, { -53146, 10, -4 }, { -37791, 10, -4 }, { 32121, 10, -4 }, { 42606, 10, -4 }, { 34532, 10, -4 }, { 71576, 10, -4 }, { 36542, 10, -4 }, { 45078, 10, -4 }, { 82606, 10, -4 }, { -63001, 10, -4 }, { -24573, 10, -4 }, { -2123, 10, -3 }, { -8107, 10, -4 }, { -58932, 10, -4 }, { -73402, 10, -4 }, { -36062, 10, -4 }, { -37903, 10, -4 }, { -84894, 10, -4 }, { -47701, 10, -4 }, { -72122, 10, -4 }, { 59233, 10, -4 }, { 54788, 10, -4 }, { 69347, 10, -4 } }, y { { -2444, 10, -3 }, { 14573, 10, -4 }, { 7528, 10, -4 }, { -21834, 10, -4 }, { -10523, 10, -4 }, { 5694, 10, -4 }, { -7068, 10, -4 }, { -17328, 10, -4 }, { -3071, 10, -4 }, { 1661, 10, -4 }, { -18352, 10, -4 }, { 16568, 10, -4 }, { 8897, 10, -4 }, { 8739, 10, -4 }, { -1073, 10, -4 }, { 1471, 10, -3 }, { -26542, 10, -4 }, { -4095, 10, -4 }, { -12903, 10, -4 }, { 13082, 10, -4 }, { 327, 10, -3 }, { 25615, 10, -4 }, { 10348, 10, -4 }, { 21897, 10, -4 }, { 2551, 10, -4 }, { 32803, 10, -4 }, { -4297, 10, -4 }, { -16045, 10, -4 }, { 30945, 10, -4 }, { -16451, 10, -4 }, { -28198, 10, -4 }, { -28401, 10, -4 }, { 21741, 10, -4 }, { -24115, 10, -4 }, { -3017, 10, -4 }, { 4183, 10, -4 }, { 15159, 10, -4 }, { 764, 10, -3 }, { -31662, 10, -4 }, { -21361, 10, -4 }, { 11004, 10, -4 }, { -6603, 10, -4 }, { -33441, 10, -4 }, { 18535, 10, -4 }, { 1101, 10, -4 }, { 27218, 10, -4 }, { 694, 10, -4 }, { 21086, 10, -4 }, { -10434, 10, -4 }, { 39854, 10, -4 }, { 491, 10, -3 }, { -16129, 10, -4 }, { 36551, 10, -4 }, { -16611, 10, -4 }, { -37505, 10, -4 }, { -37864, 10, -4 }, { 31163, 10, -4 }, { 15522, 10, -4 }, { 24321, 10, -4 } }, z { { 10609, 10, -4 }, { 26315, 10, -4 }, { -1672, 10, -3 }, { -33023, 10, -4 }, { -1097, 10, -3 }, { -456, 10, -4 }, { 1395, 10, -4 }, { -19616, 10, -4 }, { -21121, 10, -4 }, { -8467, 10, -4 }, { -9457, 10, -4 }, { 2254, 10, -4 }, { 15036, 10, -4 }, { 1112, 10, -4 }, { -6361, 10, -4 }, { -4891, 10, -4 }, { 1638, 10, -4 }, { 12915, 10, -4 }, { -973, 10, -4 }, { 12799, 10, -4 }, { 5324, 10, -4 }, { -2338, 10, -4 }, { 14903, 10, -4 }, { -16629, 10, -4 }, { -636, 10, -3 }, { -14076, 10, -4 }, { 10479, 10, -4 }, { 1337, 10, -3 }, { -21223, 10, -4 }, { 8498, 10, -4 }, { 11389, 10, -4 }, { 8953, 10, -4 }, { 3569, 10, -3 }, { -16764, 10, -4 }, { -29274, 10, -4 }, { -24039, 10, -4 }, { 21586, 10, -4 }, { 2101, 10, -3 }, { -32517, 10, -4 }, { -39553, 10, -4 }, { -426, 10, -4 }, { -13738, 10, -4 }, { 484, 10, -3 }, { 1981, 10, -3 }, { 6915, 10, -4 }, { 3124, 10, -4 }, { 8131, 10, -4 }, { -22767, 10, -4 }, { 9799, 10, -4 }, { -17648, 10, -4 }, { 10159, 10, -4 }, { 15382, 10, -4 }, { -30361, 10, -4 }, { 6618, 10, -4 }, { 11773, 10, -4 }, { 7421, 10, -4 }, { 31475, 10, -4 }, { 39631, 10, -4 }, { 44154, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7AFA900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 914107, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50796, 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 { "10669705 162 11386353834183030168", "11135609 201 17703219719689452578", "12373685 5 17386271109469400639", "14068700 675 17677057962041087183", "14294032 229 18187368735763113094", "14461889 52 18408889533538587178", "14659021 117 18040439910917833235", "14904525 67 17559958714646538329", "15274700 242 16370728102771054657", "15328829 1 14692301654706815674", "19303781 99 17830176063280627243", "19377110 9 17603869991949551275", "394071 54 17275386499969931804", "397830 11 18413673504140660767", "4280585 95 18041285469692859559", "437795 51 17632300107290639842", "44249763 50 18335978693108368333", "44317340 157 17632581539639333246", "5104073 3 18335699377978085115", "5109719 28 18340215197098857176", "6371009 1 17458355168663530623", "6695519 79 18341629091721907515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65131, 10, -2 }, { 2324, 10, -2 }, { 367, 10, -2 }, { 263, 10, -2 }, { 473, 10, -2 }, { 35, 10, -2 }, { 45, 10, -2 }, { 177, 10, -2 }, { 1129, 10, -2 }, { -655, 10, -2 }, { -58, 10, -2 }, { 554, 10, -2 }, { 8, 10, -1 }, { 668, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1391078, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3629, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 160, 147, 91, 65, 134, 131, 21, 109, 44, 17, 156, 19, 140, 9, 6, 105, 27, 155, 115, 16, 22, 135, 33, 125, 97, 60, 43, 24, 137, 86, 124, 161, 72, 39, 159, 162, 103, 26, 128, 123, 55, 127, 41, 67, 150, 110, 69, 148, 95, 108, 51, 174, 12, 15, 142, 99, 62, 146, 23, 106, 64, 79, 141, 47, 170, 48, 113, 119, 37, 120, 34, 138, 56, 158, 38, 121, 129, 94, 163, 157, 77, 78, 74, 130, 73, 172, 173, 50, 107, 149, 117, 169, 10, 168, 54, 81, 85, 84, 145, 164, 88, 76, 96, 118, 92, 35, 5, 133, 171, 59, 153, 154, 49, 18, 40, 3, 70, 167, 152, 53, 111, 45, 42, 4, 122, 151, 136, 102, 165, 66, 63, 132, 20, 57, 75, 82, 80, 61, 144, 28, 139, 89, 71, 93, 104, 7, 112, 166, 90, 101, 114, 87, 46, 116, 83, 143, 30, 52, 13, 126, 98, 68, 8, 100, 58, 31, 2, 25, 14, 32, 36, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.08", "10 -0.14", "11 0.05", "12 -0.14", "13 0.29", "14 -0.15", "15 -0.15", "16 0.12", "17 -0.11", "18 -0.14", "19 0.44", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.69", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "39 0.36", "4 -0.99", "40 0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.55", "7 -0.49", "8 0.45", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 donor", "1 7 donor", "5 1 5 11 17 19 rings", "6 10 14 15 20 21 23 rings", "6 12 16 22 24 26 29 rings", "6 18 27 28 30 31 32 rings" } } }, count { heavy-atom 33, 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 5 } } }