PC-Compound ::= { id { id cid 2313552 }, 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 }, element { s, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 5, 6, 8, 16, 29, 29, 29, 15, 10, 13, 15, 19, 39, 11, 15, 30, 12, 31, 32, 14, 33, 34, 14, 35, 36, 37, 38, 17, 18, 20, 40, 21, 41, 23, 24, 22, 42, 22, 43, 26, 25, 44, 27, 45, 28, 29, 46, 47, 48, 28, 49, 50 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 8, top 15, bottom 11, below 30, parity counterclockwise, 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 }, conformers { { x { { 28866, 10, -4 }, { -60678, 10, -4 }, { -48645, 10, -4 }, { -41085, 10, -4 }, { 41936, 10, -4 }, { 2253, 10, -3 }, { -5531, 10, -4 }, { 18028, 10, -4 }, { -9426, 10, -4 }, { 116, 10, -2 }, { 20066, 10, -4 }, { 24891, 10, -4 }, { 2221, 10, -3 }, { 31476, 10, -4 }, { -2063, 10, -4 }, { 29245, 10, -4 }, { 41302, 10, -4 }, { 17489, 10, -4 }, { -22701, 10, -4 }, { 4161, 10, -3 }, { 17798, 10, -4 }, { 29859, 10, -4 }, { -28443, 10, -4 }, { -29675, 10, -4 }, { -4153, 10, -3 }, { 30185, 10, -4 }, { -4276, 10, -3 }, { -48687, 10, -4 }, { -47867, 10, -4 }, { 10101, 10, -4 }, { 14596, 10, -4 }, { 289, 10, -2 }, { 16526, 10, -4 }, { 32032, 10, -4 }, { 27071, 10, -4 }, { 13226, 10, -4 }, { 40975, 10, -4 }, { 33943, 10, -4 }, { -4881, 10, -4 }, { 50585, 10, -4 }, { 8035, 10, -4 }, { 51064, 10, -4 }, { 8573, 10, -4 }, { -22867, 10, -4 }, { -25787, 10, -4 }, { 22483, 10, -4 }, { 39829, 10, -4 }, { 28512, 10, -4 }, { -48345, 10, -4 }, { -58888, 10, -4 } }, y { { -3593, 10, -4 }, { 1865, 10, -3 }, { 19197, 10, -4 }, { 28077, 10, -4 }, { -9564, 10, -4 }, { -2175, 10, -4 }, { -34746, 10, -4 }, { -11674, 10, -4 }, { -13382, 10, -4 }, { -24002, 10, -4 }, { -3642, 10, -3 }, { -37481, 10, -4 }, { -12635, 10, -4 }, { -24524, 10, -4 }, { -24849, 10, -4 }, { 1225, 10, -3 }, { 17237, 10, -4 }, { 19485, 10, -4 }, { -10536, 10, -4 }, { 29772, 10, -4 }, { 3202, 10, -3 }, { 37162, 10, -4 }, { 1531, 10, -4 }, { -19888, 10, -4 }, { 4326, 10, -4 }, { 50563, 10, -4 }, { -17091, 10, -4 }, { -4986, 10, -4 }, { 17274, 10, -4 }, { -23126, 10, -4 }, { -45533, 10, -4 }, { -36094, 10, -4 }, { -39888, 10, -4 }, { -45749, 10, -4 }, { -3476, 10, -4 }, { -13671, 10, -4 }, { -23162, 10, -4 }, { -25331, 10, -4 }, { -6087, 10, -4 }, { 11691, 10, -4 }, { 15608, 10, -4 }, { 33666, 10, -4 }, { 37676, 10, -4 }, { 8796, 10, -4 }, { -29456, 10, -4 }, { 57164, 10, -4 }, { 55506, 10, -4 }, { 49529, 10, -4 }, { -24334, 10, -4 }, { -2991, 10, -4 } }, z { { 12495, 10, -4 }, { -985, 10, -4 }, { 17051, 10, -4 }, { -1303, 10, -4 }, { 11119, 10, -4 }, { 25386, 10, -4 }, { -5049, 10, -4 }, { 1968, 10, -4 }, { 401, 10, -3 }, { 7298, 10, -4 }, { 4626, 10, -4 }, { -9841, 10, -4 }, { -12329, 10, -4 }, { -14437, 10, -4 }, { 1315, 10, -4 }, { 4765, 10, -4 }, { 77, 10, -4 }, { 3491, 10, -4 }, { 19, 10, -4 }, { -6034, 10, -4 }, { -2623, 10, -4 }, { -7385, 10, -4 }, { 3662, 10, -4 }, { -745, 10, -3 }, { -278, 10, -4 }, { -13924, 10, -4 }, { -1139, 10, -3 }, { -7804, 10, -4 }, { 3551, 10, -4 }, { 18132, 10, -4 }, { 7324, 10, -4 }, { 11136, 10, -4 }, { -16496, 10, -4 }, { -1072, 10, -3 }, { -15769, 10, -4 }, { -18533, 10, -4 }, { -9189, 10, -4 }, { -25089, 10, -4 }, { 9463, 10, -4 }, { 1019, 10, -4 }, { 7173, 10, -4 }, { -9718, 10, -4 }, { -363, 10, -3 }, { 9521, 10, -4 }, { -10607, 10, -4 }, { -9791, 10, -4 }, { -12329, 10, -4 }, { -24691, 10, -4 }, { -1725, 10, -3 }, { -10967, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00234D5000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 621111, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10483366 6 18338816533110022206", "10937287 8 18120091938299096488", "11059048 146 18267599068133583465", "11273773 38 18409731750903060340", "11477941 20 16252799256809940420", "11513181 2 18202566176559905111", "12633257 1 18115569509492870194", "12788726 201 16966032598419652610", "13590594 115 17904768773678314210", "13761468 95 17039269916773601684", "13944108 23 18334859381170545124", "14251764 38 18337390551563167023", "14251764 75 18192440872922725025", "15081414 286 18266745679611329898", "15082195 135 18341596123942787383", "15163728 17 18192445275368971246", "151778 21 18408887364532733961", "15210252 30 18263376810813009428", "16988056 13 18266179431302705260", "20567600 9 18410017654143696484", "20764821 26 17976251344425155044", "21033648 144 17896586470084273125", "21860390 5 18341891866389405342", "21864079 5 18409731802468573915", "22907989 373 17547278369123466918", "23559900 14 17916862413736331023", "245318 6 17606688181906549293", "26353 1 17627263090169076958", "3103668 31 17113264334538981670", "474 4 18409722989174979811", "5048184 11 18340490066384068233", "5081480 168 17841473338252303566", "53794403 172 18408890646235752029", "54076057 255 18045805397778321287", "5895379 119 18343299254010232216", "6086070 43 17827044391353226695", "6371009 1 18194943356817775556", "9981440 41 18193554699433282355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55126, 10, -2 }, { 1096, 10, -2 }, { 602, 10, -2 }, { 137, 10, -2 }, { 1365, 10, -2 }, { 193, 10, -2 }, { -34, 10, -2 }, { 928, 10, -2 }, { 73, 10, -2 }, { -536, 10, -2 }, { 199, 10, -2 }, { -73, 10, -2 }, { -17, 10, -2 }, { -194, 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 { 1167649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3112, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 43, 174, 32, 89, 117, 80, 5, 20, 47, 122, 180, 70, 77, 94, 149, 104, 83, 159, 176, 105, 6, 130, 73, 115, 154, 82, 132, 25, 92, 119, 173, 13, 142, 96, 153, 160, 127, 27, 30, 72, 143, 7, 133, 139, 125, 147, 171, 102, 35, 148, 157, 112, 54, 162, 16, 14, 138, 88, 28, 79, 136, 164, 177, 57, 120, 29, 165, 78, 50, 169, 86, 179, 129, 103, 51, 144, 40, 108, 22, 85, 150, 58, 53, 134, 31, 155, 135, 84, 110, 113, 131, 59, 141, 126, 114, 12, 91, 100, 98, 178, 168, 109, 38, 99, 175, 65, 166, 107, 46, 116, 68, 49, 63, 152, 151, 41, 145, 123, 67, 101, 124, 81, 146, 48, 8, 74, 163, 39, 95, 106, 24, 37, 170, 121, 66, 33, 140, 118, 45, 55, 3, 76, 44, 42, 2, 137, 158, 90, 17, 60, 19, 21, 26, 69, 36, 161, 11, 52, 23, 71, 34, 4, 56, 167, 172, 97, 111, 10, 93, 18, 75, 64, 128, 156, 9, 87, 62, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 1.45", "10 0.42", "13 0.36", "15 0.57", "16 -0.01", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.14", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "39 0.37", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.65", "50 0.15", "6 -0.65", "7 -0.57", "8 -0.85", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "6 16 17 18 20 21 22 rings", "6 19 23 24 25 27 28 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 29, 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 2 } }