PC-Compounds ::= { { id { id cid 59294720 }, 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 }, element { s, o, o, o, 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, 1, 1, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 2, 3, 4, 22, 52, 6, 10, 11, 12, 8, 23, 24, 8, 9, 13, 25, 26, 27, 14, 15, 28, 16, 29, 30, 17, 18, 31, 32, 33, 34, 35, 36, 19, 37, 38, 39, 40, 41, 42, 43, 44, 20, 45, 21, 46, 47, 48, 49, 22, 50, 22, 51 }, order { single, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 7, above 8, top 9, bottom 13, below 25, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 14, bottom 15, below 28, 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 }, conformers { { x { { -43382, 10, -4 }, { -55334, 10, -4 }, { -47185, 10, -4 }, { -40419, 10, -4 }, { 5432, 10, -4 }, { 18481, 10, -4 }, { 34701, 10, -4 }, { 21343, 10, -4 }, { 36427, 10, -4 }, { 4902, 10, -4 }, { -6952, 10, -4 }, { 6846, 10, -4 }, { 36238, 10, -4 }, { 50438, 10, -4 }, { 25842, 10, -4 }, { -7194, 10, -4 }, { -15647, 10, -4 }, { -9467, 10, -4 }, { 61832, 10, -4 }, { -26855, 10, -4 }, { -20676, 10, -4 }, { -29369, 10, -4 }, { 27096, 10, -4 }, { 1799, 10, -3 }, { 42627, 10, -4 }, { 21796, 10, -4 }, { 13076, 10, -4 }, { 35311, 10, -4 }, { 13938, 10, -4 }, { 5227, 10, -4 }, { 1589, 10, -3 }, { 7551, 10, -4 }, { -1617, 10, -4 }, { 28373, 10, -4 }, { 45932, 10, -4 }, { 35637, 10, -4 }, { 50756, 10, -4 }, { 52232, 10, -4 }, { 26882, 10, -4 }, { 15702, 10, -4 }, { 26812, 10, -4 }, { -1661, 10, -3 }, { -7404, 10, -4 }, { -6753, 10, -4 }, { -14179, 10, -4 }, { -2895, 10, -4 }, { 63179, 10, -4 }, { 60065, 10, -4 }, { 7123, 10, -3 }, { -33529, 10, -4 }, { -22468, 10, -4 }, { -64061, 10, -4 } }, y { { -15639, 10, -4 }, { -6537, 10, -4 }, { -18512, 10, -4 }, { -26438, 10, -4 }, { 20532, 10, -4 }, { 11995, 10, -4 }, { -5977, 10, -4 }, { 1664, 10, -4 }, { -12496, 10, -4 }, { 30663, 10, -4 }, { 11365, 10, -4 }, { 28712, 10, -4 }, { -16045, 10, -4 }, { -18553, 10, -4 }, { -23191, 10, -4 }, { 39972, 10, -4 }, { 11011, 10, -4 }, { 342, 10, -3 }, { -8555, 10, -4 }, { 2715, 10, -4 }, { -4877, 10, -4 }, { -5229, 10, -4 }, { 18791, 10, -4 }, { 6947, 10, -4 }, { 1518, 10, -4 }, { 6678, 10, -4 }, { -5505, 10, -4 }, { -4631, 10, -4 }, { 36905, 10, -4 }, { 25278, 10, -4 }, { 34907, 10, -4 }, { 22375, 10, -4 }, { 35474, 10, -4 }, { -23652, 10, -4 }, { -21093, 10, -4 }, { -10923, 10, -4 }, { -22592, 10, -4 }, { -2705, 10, -3 }, { -26805, 10, -4 }, { -19217, 10, -4 }, { -31844, 10, -4 }, { 34422, 10, -4 }, { 46637, 10, -4 }, { 4629, 10, -3 }, { 16995, 10, -4 }, { 3508, 10, -4 }, { -5395, 10, -4 }, { 317, 10, -4 }, { -13125, 10, -4 }, { 2648, 10, -4 }, { -10916, 10, -4 }, { -11047, 10, -4 } }, z { { 215, 10, -4 }, { 6663, 10, -4 }, { -13541, 10, -4 }, { 9498, 10, -4 }, { -1006, 10, -4 }, { 875, 10, -4 }, { -8257, 10, -4 }, { -10165, 10, -4 }, { 5804, 10, -4 }, { 10949, 10, -4 }, { -691, 10, -4 }, { -14093, 10, -4 }, { -19757, 10, -4 }, { 8281, 10, -4 }, { 883, 10, -3 }, { 11239, 10, -4 }, { -11593, 10, -4 }, { 10495, 10, -4 }, { 6903, 10, -4 }, { -1131, 10, -3 }, { 1078, 10, -3 }, { -122, 10, -4 }, { 146, 10, -3 }, { 10576, 10, -4 }, { -9446, 10, -4 }, { -19892, 10, -4 }, { -10763, 10, -4 }, { 1336, 10, -3 }, { 10784, 10, -4 }, { 20506, 10, -4 }, { -13834, 10, -4 }, { -2299, 10, -3 }, { -15705, 10, -4 }, { -1958, 10, -3 }, { -19414, 10, -4 }, { -29426, 10, -4 }, { 18485, 10, -4 }, { 1597, 10, -4 }, { 19122, 10, -4 }, { 7837, 10, -4 }, { 2201, 10, -4 }, { 11606, 10, -4 }, { 2577, 10, -4 }, { 20176, 10, -4 }, { -20513, 10, -4 }, { 19138, 10, -4 }, { -348, 10, -3 }, { 13063, 10, -4 }, { 10172, 10, -4 }, { -19882, 10, -4 }, { 1963, 10, -3 }, { 7512, 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 "0388C40000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 503441, 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 { 50805, 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 { "10447042 23 18114176441641524590", "11265709 11 18411420600631202176", "12166972 35 17530685394884007334", "12363563 72 18410862048877220742", "12553582 1 18264228970510158698", "12788726 201 18268165174740131585", "12824470 246 18261959557003891916", "12892183 10 16343430513816802542", "13083527 12 18410569600823753036", "13533116 47 18124319569873523731", "13583140 156 15482379868234626859", "13631057 29 18335979771408923082", "13955234 65 17905054994873624137", "14178342 30 18051698746334266590", "14251751 18 18113052761520675962", "14341114 328 15195277655865030794", "14787075 74 18408321112498035098", "14790565 3 17398660208554368597", "15342168 16 9799695891650272635", "15352361 1 18334010584116107986", "17349148 13 17386010499655025170", "17980427 23 12535335823293405505", "1813 80 18202288004365298639", "200 152 18186801348960716522", "20567600 70 18336264660499817666", "20645477 70 18266745873196328671", "20832881 197 18335423469843154793", "21250096 35 18410573985304756811", "21452121 199 18412263969142128740", "23557571 272 18340483353413338834", "23559900 14 18042116734236723789", "314173 41 18409739481664591775", "314173 85 18202005399764742247", "3421961 26 18338796839646083729", "394222 165 16555375892828709369", "463206 1 18334857255140484939", "5486654 36 18334586741473253403", "57527585 103 16953130554879500578", "6443956 14 18412269466705315057" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43899, 10, -2 }, { 1063, 10, -2 }, { 375, 10, -2 }, { 152, 10, -2 }, { 327, 10, -2 }, { 326, 10, -2 }, { -43, 10, -2 }, { -1162, 10, -2 }, { 102, 10, -2 }, { -116, 10, -2 }, { 94, 10, -2 }, { 36, 10, -2 }, { 4, 10, -2 }, { -28, 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 { 86199, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 267, 10, 0 } } } } }, 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, 216, 164, 75, 148, 209, 26, 224, 208, 232, 79, 199, 101, 242, 223, 187, 102, 92, 210, 58, 184, 204, 40, 88, 68, 127, 155, 239, 2, 207, 177, 217, 65, 140, 63, 158, 45, 228, 193, 95, 205, 17, 154, 161, 160, 221, 15, 69, 117, 180, 16, 202, 185, 112, 113, 56, 52, 135, 28, 103, 212, 54, 190, 149, 34, 126, 97, 110, 61, 233, 105, 90, 123, 81, 137, 115, 175, 133, 107, 59, 191, 74, 30, 153, 85, 131, 43, 23, 94, 111, 32, 139, 62, 44, 195, 142, 151, 78, 229, 89, 114, 141, 136, 96, 108, 25, 152, 53, 39, 132, 157, 196, 19, 145, 182, 47, 55, 188, 122, 144, 7, 222, 99, 194, 243, 226, 41, 214, 11, 192, 186, 46, 22, 128, 51, 104, 84, 201, 189, 12, 167, 100, 203, 138, 98, 170, 124, 5, 198, 14, 225, 66, 130, 37, 213, 67, 118, 8, 169, 87, 129, 24, 106, 120, 13, 237, 227, 77, 31, 231, 36, 172, 134, 10, 119, 218, 50, 76, 83, 206, 197, 80, 234, 171, 143, 241, 86, 4, 147, 150, 166, 116, 183, 9, 121, 162, 181, 176, 165, 70, 73, 159, 60, 38, 146, 173, 48, 179, 219, 125, 72, 178, 18, 93, 42, 168, 64, 220, 33, 163, 238, 49, 215, 174, 20, 230, 91, 109, 35, 235, 57, 6, 29, 240, 156, 27, 21, 211, 200, 3, 71, 82, 236 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 1.49", "11 -0.14", "17 -0.15", "18 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.01", "3 -0.65", "4 -0.65", "45 0.15", "46 0.15", "5 0.14", "50 0.15", "51 0.15", "52 0.5" } }, { 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 { 8, 10, 0 } }, { 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 12 hydrophobe", "1 13 hydrophobe", "1 15 hydrophobe", "1 16 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 11 17 18 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }