PC-Compounds ::= { { id { id cid 70177022 }, 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, 60, 61 }, element { f, o, o, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 32, 14, 18, 11, 12, 40, 14, 15, 43, 13, 45, 46, 18, 20, 51, 26, 29, 10, 12, 13, 34, 11, 35, 36, 14, 37, 38, 39, 41, 42, 16, 18, 44, 17, 47, 48, 19, 49, 50, 21, 22, 23, 26, 24, 52, 25, 53, 27, 54, 28, 55, 28, 56, 57, 29, 30, 58, 31, 32, 59, 33, 60, 33, 61 }, order { single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 14, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 18, bottom 16, below 44, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 85803, 10, -4 }, { -35098, 10, -4 }, { 1152, 10, -4 }, { -5204, 10, -3 }, { -22016, 10, -4 }, { -91942, 10, -4 }, { 13963, 10, -4 }, { 42168, 10, -4 }, { -67397, 10, -4 }, { -54308, 10, -4 }, { -44408, 10, -4 }, { -66011, 10, -4 }, { -79771, 10, -4 }, { -33514, 10, -4 }, { -10102, 10, -4 }, { -10613, 10, -4 }, { -9418, 10, -4 }, { 2176, 10, -4 }, { -8627, 10, -4 }, { 27199, 10, -4 }, { -20299, 10, -4 }, { 378, 10, -3 }, { 38075, 10, -4 }, { -19566, 10, -4 }, { 4516, 10, -4 }, { 29769, 10, -4 }, { 51094, 10, -4 }, { -7158, 10, -4 }, { 52705, 10, -4 }, { 62315, 10, -4 }, { 6564, 10, -3 }, { 75137, 10, -4 }, { 76798, 10, -4 }, { -67603, 10, -4 }, { -5548, 10, -3 }, { -51403, 10, -4 }, { -40192, 10, -4 }, { -67825, 10, -4 }, { -72701, 10, -4 }, { -48729, 10, -4 }, { -79891, 10, -4 }, { -79697, 10, -4 }, { -21961, 10, -4 }, { -9809, 10, -4 }, { -92331, 10, -4 }, { -100055, 10, -4 }, { -19945, 10, -4 }, { -2557, 10, -4 }, { -17924, 10, -4 }, { -545, 10, -4 }, { 13204, 10, -4 }, { -30024, 10, -4 }, { 12942, 10, -4 }, { 36465, 10, -4 }, { -28655, 10, -4 }, { 14176, 10, -4 }, { 22167, 10, -4 }, { -6585, 10, -4 }, { 6113, 10, -3 }, { 6721, 10, -3 }, { 86767, 10, -4 } }, y { { -4593, 10, -4 }, { -12081, 10, -4 }, { -15584, 10, -4 }, { -5247, 10, -4 }, { -9105, 10, -4 }, { -19528, 10, -4 }, { -6119, 10, -4 }, { -19431, 10, -4 }, { -18762, 10, -4 }, { -26615, 10, -4 }, { -17149, 10, -4 }, { -9406, 10, -4 }, { -27547, 10, -4 }, { -1263, 10, -3 }, { -4191, 10, -4 }, { 11072, 10, -4 }, { 19473, 10, -4 }, { -938, 10, -3 }, { 34378, 10, -4 }, { -9225, 10, -4 }, { 42005, 10, -4 }, { 40535, 10, -4 }, { -5403, 10, -4 }, { 55791, 10, -4 }, { 54319, 10, -4 }, { -16162, 10, -4 }, { -8589, 10, -4 }, { 61948, 10, -4 }, { -1571, 10, -3 }, { -4865, 10, -4 }, { -18871, 10, -4 }, { -8157, 10, -4 }, { -15171, 10, -4 }, { -12828, 10, -4 }, { -35596, 10, -4 }, { -29959, 10, -4 }, { -22059, 10, -4 }, { -1457, 10, -3 }, { -776, 10, -4 }, { -1446, 10, -4 }, { -34431, 10, -4 }, { -33655, 10, -4 }, { -963, 10, -3 }, { -8717, 10, -4 }, { -14039, 10, -4 }, { -25692, 10, -4 }, { 13798, 10, -4 }, { 14097, 10, -4 }, { 17269, 10, -4 }, { 16356, 10, -4 }, { -1073, 10, -4 }, { 37316, 10, -4 }, { 34693, 10, -4 }, { 87, 10, -4 }, { 6173, 10, -3 }, { 59113, 10, -4 }, { -19649, 10, -4 }, { 72681, 10, -4 }, { 626, 10, -4 }, { -24361, 10, -4 }, { -17782, 10, -4 } }, z { { 14753, 10, -4 }, { 17844, 10, -4 }, { -1271, 10, -3 }, { -7299, 10, -4 }, { -1181, 10, -4 }, { 3152, 10, -4 }, { 4479, 10, -4 }, { -15397, 10, -4 }, { 3652, 10, -4 }, { 3273, 10, -4 }, { -3495, 10, -4 }, { -8246, 10, -4 }, { 2998, 10, -4 }, { 5677, 10, -4 }, { 5358, 10, -4 }, { 715, 10, -3 }, { -5688, 10, -4 }, { -2159, 10, -4 }, { -3522, 10, -4 }, { 557, 10, -4 }, { -3165, 10, -4 }, { -188, 10, -3 }, { 8279, 10, -4 }, { -1164, 10, -4 }, { 122, 10, -4 }, { -11093, 10, -4 }, { 4186, 10, -4 }, { 479, 10, -4 }, { -7883, 10, -4 }, { 11781, 10, -4 }, { -11944, 10, -4 }, { 7482, 10, -4 }, { -4395, 10, -4 }, { 12914, 10, -4 }, { -2929, 10, -4 }, { 13284, 10, -4 }, { -12352, 10, -4 }, { -1775, 10, -3 }, { -7593, 10, -4 }, { -16148, 10, -4 }, { 11524, 10, -4 }, { -61, 10, -2 }, { -11329, 10, -4 }, { 15361, 10, -4 }, { 11731, 10, -4 }, { 3331, 10, -4 }, { 12262, 10, -4 }, { 13966, 10, -4 }, { -1227, 10, -3 }, { -11346, 10, -4 }, { 13278, 10, -4 }, { -4411, 10, -4 }, { -2115, 10, -4 }, { 17539, 10, -4 }, { -88, 10, -3 }, { 1408, 10, -4 }, { -17933, 10, -4 }, { 2039, 10, -4 }, { 21095, 10, -4 }, { -21211, 10, -4 }, { -7821, 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 "042ED0FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 800294, 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 { 66004, 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 { "10050765 1 18050284770176455634", "102385 1 17833268619167077963", "10258939 38 18270684169186547102", "10411042 1 18410294731042376997", "11062273 19 18120381109952205957", "11331351 85 18060420231506228897", "11411753 29 18129949967277156006", "12516196 113 18409449206574555343", "12758862 56 18334574698581011467", "12788726 201 18188204291253307195", "13383665 225 18193861283548435028", "13540713 4 17914337875600278278", "13617811 41 18411147943676336678", "13785724 45 18339079401582147969", "14068700 675 18113337513773341636", "14068700 686 18198906916311824126", "14150022 121 18202284662765263537", "14394314 77 18410296866084306667", "14556957 393 18189354432024290068", "15021287 119 18342180012315684207", "15183329 4 14706921856526768419", "15198563 99 18338798910174132053", "15347591 1 18194684766640413726", "15400415 2 17257653318760929932", "15419008 47 18040988566666290237", "15439362 3 17977666734408850281", "15968369 153 18272356586844841340", "15979999 66 18337673126437024093", "15980000 95 18410015455200321901", "16087824 20 18266177220323592261", "16090146 7 17023199184344414586", "16992752 21 18410022031021501804", "18608769 82 18268990891172673264", "20238998 120 18411698794717492441", "20771845 65 18272093850672871017", "21304303 172 18411987932105510049", "2132832 1 18114475500092961548", "21927370 108 18410304601261994859", "23559900 14 18192992841282716923", "23929065 36 18337384925283006112", "24180151 40 17897153633327350426", "249057 25 17677061149154857606", "25019877 29 16917072174162517295", "283562 15 18261111807690016835", "3103668 31 18262234414233000645", "3418910 222 18408890646784885044", "3552219 110 18113907056412092988", "4408954 87 17339030455281695857", "4516262 110 9367083121124554147", "5219985 9 18333450962978326551", "58083652 198 18262528095136806377", "5969126 39 18412539886251336381", "6698420 124 17410221599222047888", "6700243 42 17842310041068673372", "9962374 69 18197214961839402143" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63521, 10, -2 }, { 2222, 10, -2 }, { 701, 10, -2 }, { 113, 10, -2 }, { 292, 10, -2 }, { 2016, 10, -2 }, { 3, 10, -2 }, { -3099, 10, -2 }, { 273, 10, -2 }, { -745, 10, -2 }, { -65, 10, -2 }, { 111, 10, -2 }, { -54, 10, -2 }, { 153, 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 { 1364172, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3507, 10, -1 } } } } }, 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 { 1, 137, 140, 105, 130, 60, 77, 86, 145, 7, 35, 52, 93, 97, 135, 126, 26, 100, 49, 11, 159, 117, 147, 25, 40, 68, 141, 30, 31, 122, 64, 56, 142, 8, 114, 21, 17, 151, 2, 127, 79, 138, 39, 59, 74, 44, 69, 136, 45, 20, 154, 109, 23, 128, 27, 144, 67, 91, 143, 42, 107, 70, 29, 158, 89, 14, 101, 46, 57, 120, 54, 155, 43, 103, 129, 111, 72, 61, 134, 149, 63, 82, 118, 66, 62, 76, 24, 104, 87, 5, 34, 132, 83, 71, 116, 50, 98, 9, 28, 75, 80, 15, 92, 51, 146, 131, 123, 48, 58, 88, 78, 110, 119, 124, 139, 3, 95, 84, 13, 73, 99, 12, 33, 125, 102, 38, 55, 36, 85, 41, 32, 115, 22, 156, 113, 6, 81, 150, 148, 106, 96, 157, 94, 133, 16, 10, 108, 19, 47, 121, 18, 152, 112, 65, 37, 53, 4, 90, 153 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.19", "11 0.33", "12 0.27", "13 0.27", "14 0.57", "15 0.36", "17 0.14", "18 0.57", "19 -0.14", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "28 -0.15", "29 0.31", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.19", "33 -0.15", "4 -0.9", "40 0.36", "43 0.37", "45 0.36", "46 0.36", "5 -0.73", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.99", "60 0.15", "61 0.15", "7 -0.55", "8 -0.62" } }, { 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 { 11, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 4 9 10 11 12 rings", "6 19 21 22 24 25 28 rings", "6 27 29 30 31 32 33 rings", "6 8 20 23 26 27 29 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }