PC-Compounds ::= { { id { id cid 70631065 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 11, 7, 9, 17, 22, 17, 8, 12, 8, 10, 13, 16, 17, 24, 10, 14, 25, 12, 18, 19, 15, 26, 15, 27, 31, 28, 29, 30, 20, 32, 21, 33, 21, 34, 35, 23, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 16, bottom 17, below 24, 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 }, conformers { { x { { -33822, 10, -4 }, { 29432, 10, -4 }, { 40379, 10, -4 }, { 34399, 10, -4 }, { -18191, 10, -4 }, { -677, 10, -3 }, { 3407, 10, -3 }, { -18423, 10, -4 }, { 17069, 10, -4 }, { 5805, 10, -4 }, { -41131, 10, -4 }, { -31143, 10, -4 }, { -8081, 10, -4 }, { 15759, 10, -4 }, { 3183, 10, -4 }, { 47053, 10, -4 }, { 36115, 10, -4 }, { -54727, 10, -4 }, { -3492, 10, -3 }, { -58193, 10, -4 }, { -48436, 10, -4 }, { 42983, 10, -4 }, { 4759, 10, -3 }, { 26795, 10, -4 }, { 6903, 10, -4 }, { -17515, 10, -4 }, { 24502, 10, -4 }, { 54694, 10, -4 }, { 45552, 10, -4 }, { 51022, 10, -4 }, { 2182, 10, -4 }, { -624, 10, -2 }, { -27379, 10, -4 }, { -68661, 10, -4 }, { -51321, 10, -4 }, { 50789, 10, -4 }, { 33824, 10, -4 }, { 49678, 10, -4 }, { 56641, 10, -4 }, { 39957, 10, -4 } }, y { { -152, 10, -2 }, { -14049, 10, -4 }, { 18916, 10, -4 }, { 9657, 10, -4 }, { 5093, 10, -4 }, { -16474, 10, -4 }, { -379, 10, -3 }, { -7975, 10, -4 }, { -1933, 10, -3 }, { -11104, 10, -4 }, { 392, 10, -4 }, { 10038, 10, -4 }, { -30073, 10, -4 }, { -32929, 10, -4 }, { -383, 10, -2 }, { -8468, 10, -4 }, { 8836, 10, -4 }, { 3837, 10, -4 }, { 23607, 10, -4 }, { 17336, 10, -4 }, { 27109, 10, -4 }, { 31414, 10, -4 }, { 41458, 10, -4 }, { -1553, 10, -4 }, { -54, 10, -3 }, { -34834, 10, -4 }, { -3938, 10, -3 }, { -10302, 10, -4 }, { -17917, 10, -4 }, { -1099, 10, -4 }, { -48878, 10, -4 }, { -3739, 10, -4 }, { 31323, 10, -4 }, { 20218, 10, -4 }, { 37558, 10, -4 }, { 3005, 10, -3 }, { 35005, 10, -4 }, { 5115, 10, -3 }, { 37916, 10, -4 }, { 42794, 10, -4 } }, z { { -1535, 10, -4 }, { -5066, 10, -4 }, { 3614, 10, -4 }, { -16643, 10, -4 }, { 1484, 10, -4 }, { 352, 10, -4 }, { 3573, 10, -4 }, { 27, 10, -3 }, { -2343, 10, -4 }, { -2405, 10, -4 }, { -649, 10, -4 }, { 975, 10, -4 }, { 3172, 10, -4 }, { 477, 10, -4 }, { 3232, 10, -4 }, { 9915, 10, -4 }, { -4549, 10, -4 }, { -134, 10, -3 }, { 1938, 10, -4 }, { -361, 10, -4 }, { 1257, 10, -4 }, { -2856, 10, -4 }, { 7492, 10, -4 }, { 11488, 10, -4 }, { -4752, 10, -4 }, { 5663, 10, -4 }, { 555, 10, -4 }, { 2273, 10, -4 }, { 15247, 10, -4 }, { 16966, 10, -4 }, { 5487, 10, -4 }, { -2603, 10, -4 }, { 3203, 10, -4 }, { -873, 10, -4 }, { 2001, 10, -4 }, { -10423, 10, -4 }, { -768, 10, -3 }, { 2878, 10, -4 }, { 12535, 10, -4 }, { 15229, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435BE9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 581698, 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 { 30526, 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 { "10411042 1 17473262072256623650", "10937287 8 18337955692034350790", "12107183 9 18335685179913288464", "12173636 292 18265615570784834790", "12403260 363 18338501024048300322", "12769317 202 18340758239577920841", "12788726 201 17178011800103323014", "13590594 115 17330287064964048666", "13955234 65 18191027807275972867", "13965767 371 18041268933646679710", "14251764 38 18410293592511839033", "14251764 75 18339091495914992256", "14429114 114 18413668015542592185", "14466204 15 18192986029237524338", "14468879 13 18261401095148578497", "14528608 73 18411982417187842263", "14739800 52 18124019390129597248", "14790565 3 18340772538172980241", "14848178 96 18412544288672085321", "14849402 71 18336828576926395034", "15142526 21 18333449841839167755", "1768 85 18339938034453811073", "17810953 82 18408605838169240620", "17834072 32 18410013273129244112", "18681886 176 18053095121269622163", "19427546 62 18336829693739412451", "20715895 44 18338793420873260632", "21033648 144 18113606919675490701", "21049683 118 17676483934971702467", "21315764 268 18261949657220377805", "21734292 116 18411981368947426437", "21864079 5 18339080492508635038", "22950370 63 9367350352981674415", "23227448 37 18413106156731539727", "23559900 14 18267584594146627963", "245318 6 17751376176933457980", "2838139 119 18412822503720937822", "3246875 12 18266741458159703083", "34797466 226 17918002676451200597", "474 4 18334860459364935323", "5104073 3 18187363259194390867", "6328613 192 18260555567546078812", "633830 44 18413666907155595846", "6371009 1 18339062814128131488", "67856867 119 18336260129240715931", "7064713 232 18260830457488858596", "7288768 16 18041838548972840394", "7808743 9 18122904497981119936", "960060 61 11887659689367353699", "9981440 41 18262801890253374267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45459, 10, -2 }, { 1266, 10, -2 }, { 496, 10, -2 }, { 82, 10, -2 }, { 391, 10, -2 }, { 89, 10, -2 }, { 1, 10, -1 }, { 1374, 10, -2 }, { -56, 10, -2 }, { -434, 10, -2 }, { -71, 10, -2 }, { -7, 10, -1 }, { 13, 10, -2 }, { -2, 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 { 967716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 255, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 104, 100, 134, 88, 90, 136, 32, 87, 61, 95, 135, 11, 34, 117, 143, 122, 113, 75, 28, 145, 138, 77, 49, 63, 54, 78, 48, 159, 127, 114, 15, 141, 57, 81, 33, 85, 82, 147, 151, 76, 111, 149, 60, 148, 50, 160, 116, 30, 112, 55, 70, 12, 25, 68, 161, 66, 125, 94, 121, 146, 10, 156, 92, 118, 105, 19, 84, 164, 39, 150, 7, 44, 35, 53, 51, 31, 162, 153, 67, 36, 8, 167, 62, 3, 40, 45, 22, 46, 123, 65, 29, 43, 119, 163, 91, 140, 132, 115, 120, 110, 21, 152, 16, 17, 74, 5, 52, 9, 126, 96, 69, 79, 37, 97, 64, 128, 101, 56, 42, 98, 108, 20, 58, 59, 109, 71, 89, 24, 23, 2, 130, 4, 99, 154, 157, 103, 124, 129, 144, 80, 133, 155, 6, 102, 86, 93, 41, 47, 18, 38, 142, 27, 14, 137, 131, 13, 158, 26, 165, 107, 106, 83, 166, 72, 73, 139 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.15", "11 0.04", "12 0.23", "13 -0.15", "14 -0.15", "15 -0.15", "17 0.66", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "25 0.15", "26 0.15", "27 0.15", "3 -0.43", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.57", "6 0.05", "7 0.34", "8 0.33", "9 0.08" } }, { 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 { 6, 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 { "6", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 8 11 12 rings", "6 11 12 18 19 20 21 rings", "6 6 9 10 13 14 15 rings" } } }, count { heavy-atom 23, 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 1 } } }