PC-Compounds ::= { { id { id cid 54765446 }, 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, 62, 63 }, element { s, s, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 3, 4, 7, 16, 22, 26, 15, 33, 34, 10, 12, 15, 22, 44, 22, 25, 11, 15, 35, 13, 36, 37, 14, 38, 39, 14, 40, 41, 42, 43, 17, 18, 20, 45, 21, 46, 20, 21, 23, 47, 48, 24, 49, 50, 27, 51, 52, 26, 28, 56, 53, 54, 55, 29, 30, 31, 57, 32, 58, 33, 59, 33, 60, 61, 62, 63 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 15, bottom 11, below 35, 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, 62, 63 }, conformers { { x { { -24613, 10, -4 }, { 23733, 10, -4 }, { -1678, 10, -3 }, { -25877, 10, -4 }, { 6391, 10, -4 }, { 91691, 10, -4 }, { -19339, 10, -4 }, { 6338, 10, -4 }, { 3021, 10, -3 }, { -14163, 10, -4 }, { -18509, 10, -4 }, { -27375, 10, -4 }, { -16681, 10, -4 }, { -19658, 10, -4 }, { 695, 10, -4 }, { -40818, 10, -4 }, { -42854, 10, -4 }, { -51598, 10, -4 }, { -66451, 10, -4 }, { -55671, 10, -4 }, { -64413, 10, -4 }, { 20038, 10, -4 }, { -80153, 10, -4 }, { -83255, 10, -4 }, { 41842, 10, -4 }, { 4034, 10, -3 }, { -97357, 10, -4 }, { 54644, 10, -4 }, { 64889, 10, -4 }, { 56851, 10, -4 }, { 7734, 10, -3 }, { 69302, 10, -4 }, { 79546, 10, -4 }, { 101717, 10, -4 }, { -17783, 10, -4 }, { -13209, 10, -4 }, { -2916, 10, -3 }, { -29158, 10, -4 }, { -3703, 10, -3 }, { -6425, 10, -4 }, { -23192, 10, -4 }, { -25263, 10, -4 }, { -10204, 10, -4 }, { 266, 10, -4 }, { -34633, 10, -4 }, { -5025, 10, -3 }, { -57126, 10, -4 }, { -72726, 10, -4 }, { -87576, 10, -4 }, { -81276, 10, -4 }, { -7608, 10, -3 }, { -82083, 10, -4 }, { -104795, 10, -4 }, { -98771, 10, -4 }, { -99269, 10, -4 }, { 4777, 10, -3 }, { 63491, 10, -4 }, { 49039, 10, -4 }, { 8484, 10, -3 }, { 70967, 10, -4 }, { 110717, 10, -4 }, { 98825, 10, -4 }, { 104358, 10, -4 } }, y { { 843, 10, -3 }, { -30038, 10, -4 }, { -2863, 10, -4 }, { 20345, 10, -4 }, { 13527, 10, -4 }, { 11711, 10, -4 }, { 12965, 10, -4 }, { -9934, 10, -4 }, { -5142, 10, -4 }, { 2086, 10, -4 }, { 3491, 10, -4 }, { 23438, 10, -4 }, { 17549, 10, -4 }, { 2859, 10, -3 }, { 2752, 10, -4 }, { 2673, 10, -4 }, { -1072, 10, -3 }, { 11524, 10, -4 }, { -6414, 10, -4 }, { -15263, 10, -4 }, { 698, 10, -3 }, { -13305, 10, -4 }, { -11271, 10, -4 }, { -10104, 10, -4 }, { -12569, 10, -4 }, { -26226, 10, -4 }, { -14752, 10, -4 }, { -6335, 10, -4 }, { -13143, 10, -4 }, { 6534, 10, -4 }, { -7084, 10, -4 }, { 12595, 10, -4 }, { 5786, 10, -4 }, { 4191, 10, -4 }, { -7624, 10, -4 }, { -3705, 10, -4 }, { 893, 10, -4 }, { 31814, 10, -4 }, { 19485, 10, -4 }, { 18769, 10, -4 }, { 18678, 10, -4 }, { 36643, 10, -4 }, { 33035, 10, -4 }, { -17991, 10, -4 }, { -17813, 10, -4 }, { 22, 10, -1 }, { -25719, 10, -4 }, { 13979, 10, -4 }, { -5608, 10, -4 }, { -21706, 10, -4 }, { -16057, 10, -4 }, { 301, 10, -4 }, { -8733, 10, -4 }, { -25237, 10, -4 }, { -13816, 10, -4 }, { -34081, 10, -4 }, { -23109, 10, -4 }, { 12025, 10, -4 }, { -12915, 10, -4 }, { 22618, 10, -4 }, { 10413, 10, -4 }, { 2096, 10, -4 }, { -4909, 10, -4 } }, z { { -16989, 10, -4 }, { 6128, 10, -4 }, { -21396, 10, -4 }, { -25036, 10, -4 }, { 4523, 10, -4 }, { -3718, 10, -4 }, { -1369, 10, -4 }, { 6323, 10, -4 }, { 3587, 10, -4 }, { 7387, 10, -4 }, { 21936, 10, -4 }, { 5474, 10, -4 }, { 27653, 10, -4 }, { 17533, 10, -4 }, { 5912, 10, -4 }, { -13092, 10, -4 }, { -977, 10, -3 }, { -13306, 10, -4 }, { -6876, 10, -4 }, { -6661, 10, -4 }, { -10197, 10, -4 }, { 5221, 10, -4 }, { -3551, 10, -4 }, { 11439, 10, -4 }, { 2995, 10, -4 }, { 4186, 10, -4 }, { 14708, 10, -4 }, { 1254, 10, -4 }, { -5323, 10, -4 }, { 6159, 10, -4 }, { -6993, 10, -4 }, { 449, 10, -3 }, { -2086, 10, -4 }, { -1054, 10, -3 }, { 3865, 10, -4 }, { 28294, 10, -4 }, { 22626, 10, -4 }, { -1348, 10, -4 }, { 8768, 10, -4 }, { 31343, 10, -4 }, { 36406, 10, -4 }, { 22421, 10, -4 }, { 14177, 10, -4 }, { 761, 10, -3 }, { -9562, 10, -4 }, { -15842, 10, -4 }, { -4076, 10, -4 }, { -10375, 10, -4 }, { -9328, 10, -4 }, { -6769, 10, -4 }, { 17218, 10, -4 }, { 1471, 10, -3 }, { 9391, 10, -4 }, { 119, 10, -2 }, { 25443, 10, -4 }, { 4173, 10, -4 }, { -9434, 10, -4 }, { 11364, 10, -4 }, { -12227, 10, -4 }, { 8342, 10, -4 }, { -10932, 10, -4 }, { -20895, 10, -4 }, { -5046, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0343A78600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 769313, 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 { 50765, 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 { "10076449 9 18410576202077373091", "10209105 3 10663560183910885068", "10577160 103 17168435981253519149", "10674148 151 14692568823643549462", "10794284 68 17489038063529979145", "11135609 187 18188204308417280291", "11146851 88 16443349784685578908", "11374522 184 17749111101607325643", "11374522 81 11167954553618037393", "11443803 9 14345791673789298081", "11828042 226 18264495151715580876", "12082328 90 17774723065926015356", "12373685 5 15646766804406448554", "12539747 363 17632578262653608137", "12788726 201 17774995735766263971", "13673619 4 14836399233938886858", "13690498 29 17203603757900203240", "13726171 33 17169815693128568957", "14118638 360 17775287119691403718", "14347424 109 9295279557164266806", "14444916 359 15051731988762855436", "14675019 173 13254794655137279138", "14840074 17 16773787091716868023", "14856354 85 17417804076140445847", "150020 25 18408599266642158286", "15064986 266 18338242561611434835", "15142383 8 9799689312161652498", "15289351 153 10519993647457271839", "15320295 40 13190333574140339583", "15444296 7 18113621222075569943", "15461852 350 15357706292306518042", "15669420 48 17894911832397651771", "16992752 21 17989209260925790433", "16994733 274 17313937503548389037", "18335252 98 18261111867972682387", "20105231 36 17917711313990704982", "21033648 29 17023754399356465014", "21049683 271 18335417988848466476", "21057603 130 18187093880090342843", "21150785 3 18408039615956745742", "21403212 168 8574717900975288841", "21859007 373 8574446347262755971", "24771293 8 16805321054867687509", "2838139 119 8646767812161138987", "335507 130 18261391178195939335", "3552219 110 18060425715963500673", "4258327 124 17676780867894316094", "4325135 7 18409445899338584622", "4366758 6 14201392785410818312", "439807 62 14333416640881311676", "497634 4 18270114600239714245", "5265222 85 18408878525964987631", "5381727 24 17821440258671193802", "54039377 194 18272089431441452295", "57366028 249 18058448871825444464", "6371009 1 13045944560387422247", "6371380 46 12103559801145107926", "6394761 36 12535629383891367975", "6691757 9 14273745022779887833", "70634741 139 18410854339658727233", "9980921 7 17968384546115936868" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66898, 10, -2 }, { 2933, 10, -2 }, { 25, 10, -1 }, { 19, 10, -1 }, { 2361, 10, -2 }, { 2, 10, -2 }, { -1, 10, -1 }, { 607, 10, -2 }, { 406, 10, -2 }, { -24, 10, -2 }, { -87, 10, -2 }, { -291, 10, -2 }, { -9, 10, -1 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1402426, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 379, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 121, 91, 113, 73, 153, 78, 86, 154, 75, 156, 146, 97, 140, 42, 36, 120, 23, 85, 159, 81, 136, 147, 28, 149, 160, 34, 141, 64, 88, 46, 93, 128, 138, 143, 63, 66, 29, 157, 96, 137, 44, 70, 152, 5, 40, 92, 24, 76, 77, 135, 71, 99, 142, 90, 94, 139, 57, 54, 61, 150, 60, 95, 151, 104, 52, 25, 11, 126, 43, 125, 12, 79, 17, 131, 55, 41, 108, 68, 105, 67, 19, 82, 122, 72, 16, 123, 89, 133, 45, 48, 84, 51, 127, 100, 155, 114, 39, 27, 56, 31, 117, 50, 102, 62, 83, 9, 106, 22, 65, 37, 130, 148, 110, 74, 145, 13, 144, 103, 2, 53, 20, 15, 8, 158, 111, 107, 26, 161, 47, 49, 116, 6, 30, 3, 119, 118, 109, 35, 32, 80, 112, 14, 115, 33, 10, 132, 134, 98, 58, 87, 18, 21, 4, 38, 129, 124, 59, 69, 7, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.45", "10 0.42", "12 0.36", "15 0.57", "16 -0.01", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.44", "23 0.14", "25 0.17", "26 -0.11", "28 0.05", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.28", "4 -0.65", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "7 -0.85", "8 -0.49", "9 -0.57" } }, { 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 { 102, 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 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 2 9 22 25 26 rings", "6 16 17 18 19 20 21 rings", "6 28 29 30 31 32 33 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 34, 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 5 } } }