PC-Compound ::= { id { id cid 4113038 }, 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 }, element { s, s, s, 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, 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, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 22, 25, 25, 25, 28, 28, 29 }, aid2 { 23, 24, 24, 25, 27, 28, 20, 26, 20, 23, 39, 8, 23, 24, 26, 27, 42, 27, 29, 12, 14, 15, 13, 16, 17, 19, 20, 30, 31, 18, 32, 21, 33, 18, 34, 35, 22, 36, 22, 37, 38, 26, 40, 41, 29, 43, 44 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 8641, 10, -4 }, { 37105, 10, -4 }, { 85693, 10, -4 }, { -27046, 10, -4 }, { 62495, 10, -4 }, { -15901, 10, -4 }, { 1718, 10, -4 }, { 15336, 10, -4 }, { 65665, 10, -4 }, { 88051, 10, -4 }, { -51875, 10, -4 }, { -59851, 10, -4 }, { -71434, 10, -4 }, { -39492, 10, -4 }, { -55271, 10, -4 }, { -56586, 10, -4 }, { -74699, 10, -4 }, { -6666, 10, -3 }, { -79412, 10, -4 }, { -26858, 10, -4 }, { -64628, 10, -4 }, { -7602, 10, -3 }, { -275, 10, -3 }, { 20192, 10, -4 }, { 43421, 10, -4 }, { 58309, 10, -4 }, { 7959, 10, -3 }, { 101502, 10, -4 }, { 100765, 10, -4 }, { -37883, 10, -4 }, { -40533, 10, -4 }, { -49112, 10, -4 }, { -47748, 10, -4 }, { -83554, 10, -4 }, { -69294, 10, -4 }, { -8836, 10, -3 }, { -61976, 10, -4 }, { -8227, 10, -3 }, { -17263, 10, -4 }, { 41413, 10, -4 }, { 38601, 10, -4 }, { 60778, 10, -4 }, { 110282, 10, -4 }, { 109282, 10, -4 } }, y { { -916, 10, -4 }, { -5987, 10, -4 }, { 18996, 10, -4 }, { 5747, 10, -4 }, { -21224, 10, -4 }, { 3584, 10, -4 }, { 553, 10, -4 }, { -1912, 10, -4 }, { 2103, 10, -4 }, { -6743, 10, -4 }, { 9486, 10, -4 }, { -1459, 10, -4 }, { 765, 10, -4 }, { 784, 10, -3 }, { 22435, 10, -4 }, { -14559, 10, -4 }, { 13865, 10, -4 }, { 2462, 10, -3 }, { -10177, 10, -4 }, { 5617, 10, -4 }, { -25312, 10, -4 }, { -23125, 10, -4 }, { 1257, 10, -4 }, { -2898, 10, -4 }, { -6983, 10, -4 }, { -9683, 10, -4 }, { 3084, 10, -4 }, { 12398, 10, -4 }, { -1373, 10, -4 }, { 16981, 10, -4 }, { -46, 10, -4 }, { 30934, 10, -4 }, { -1691, 10, -3 }, { 15806, 10, -4 }, { 34701, 10, -4 }, { -8703, 10, -4 }, { -35403, 10, -4 }, { -31503, 10, -4 }, { 3756, 10, -4 }, { 2326, 10, -4 }, { -15196, 10, -4 }, { 11014, 10, -4 }, { 18687, 10, -4 }, { -8024, 10, -4 } }, z { { -21276, 10, -4 }, { -11747, 10, -4 }, { 3791, 10, -4 }, { 7688, 10, -4 }, { 4363, 10, -4 }, { -12921, 10, -4 }, { 335, 10, -3 }, { 3439, 10, -4 }, { 4521, 10, -4 }, { 3365, 10, -4 }, { -4556, 10, -4 }, { -835, 10, -4 }, { 6987, 10, -4 }, { -12818, 10, -4 }, { -625, 10, -4 }, { -4701, 10, -4 }, { 10858, 10, -4 }, { 7069, 10, -4 }, { 10711, 10, -4 }, { -4576, 10, -4 }, { -914, 10, -4 }, { 6777, 10, -4 }, { -8815, 10, -4 }, { -8752, 10, -4 }, { 5216, 10, -4 }, { 4709, 10, -4 }, { 3887, 10, -4 }, { 2974, 10, -4 }, { 2831, 10, -4 }, { -18718, 10, -4 }, { -20345, 10, -4 }, { -3453, 10, -4 }, { -10552, 10, -4 }, { 16874, 10, -4 }, { 10136, 10, -4 }, { 16724, 10, -4 }, { -3936, 10, -4 }, { 9731, 10, -4 }, { -22995, 10, -4 }, { 10623, 10, -4 }, { 10622, 10, -4 }, { 4794, 10, -4 }, { 2642, 10, -4 }, { 2347, 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 "003EC28E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 589675, 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 { 45699, 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 { "10 15 17846497023843242127", "10100884 174 18117278280071998995", "10162869 55 16008748039878241550", "10577160 183 12685082705289027081", "106641 1 18333731334338170878", "10666366 153 11674876715114490518", "10670039 82 9655580699786358303", "11135926 11 15285358397460991121", "11211813 128 17240198808213901098", "11315181 36 18408882928727893653", "12013929 94 18341049721850030354", "12082328 90 18412542089543094429", "12098696 120 17060618898364379724", "12592606 108 7997969077326968700", "13177829 20 18409446994908419534", "13383668 251 17896031204202495004", "14118638 360 15625950785560163282", "14150022 121 18270964544309070216", "14251764 18 17458347442370500526", "14251764 46 14851605479460657041", "14671636 106 18261392299377945683", "14849402 71 18336549416684382060", "15183329 4 16298106471482851691", "15510794 2 18060142011429108871", "15728490 51 18260264165971902018", "15840311 113 18410577315191886308", "17093844 174 18410013209580544873", "1754908 1 18260825995328723528", "1754911 235 11815897847172839776", "17686467 74 18335417993122230649", "17780758 139 18410575068733527445", "18335252 98 18409448090278528346", "19841028 212 8213881284139791120", "21095123 145 17775001323539724231", "21130935 74 18261391083896945730", "21362267 20 18186799197309865746", "21792938 703 17168714175402639851", "22224240 67 17894628150424935986", "232437 2 18259984865187412810", "23522609 53 17606435123145833637", "24771293 8 17894912910692613796", "28498 318 9439406839788198656", "3092352 35 17988918968919447646", "335507 130 18201438120552910815", "3383291 50 16009038271528436993", "3418910 222 18202013130928512928", "3633792 109 10447933884655499252", "3711267 37 16559034913392292752", "4339292 15 13190633771580756577", "45270241 37 18060423522257961924", "474113 269 8502389832522187268", "59682541 35 17458062673465324384", "6126387 218 17240195509473251237", "6691757 9 16370732525658831377", "67123 10 18408040723926426298", "68570916 9 18337111275409258860", "9663363 56 17022619776592746517", "9953998 17 18410013217991144437", "9962374 69 16298671685020980142", "9980921 7 13973695989117899067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57171, 10, -2 }, { 373, 10, -1 }, { 21, 10, -1 }, { 125, 10, -2 }, { 6262, 10, -2 }, { 2, 10, -2 }, { -5, 10, -1 }, { 244, 10, -2 }, { 1364, 10, -2 }, { -382, 10, -2 }, { 44, 10, -2 }, { -59, 10, -2 }, { -1, 10, -2 }, { 19, 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 { 120356, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3223, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 146, 86, 32, 71, 58, 113, 16, 75, 91, 38, 142, 79, 85, 144, 80, 74, 107, 152, 55, 115, 59, 96, 104, 117, 136, 87, 149, 73, 8, 94, 102, 112, 46, 90, 20, 110, 116, 133, 57, 53, 130, 51, 41, 64, 95, 148, 39, 120, 36, 69, 7, 30, 49, 141, 131, 135, 66, 129, 33, 9, 127, 105, 77, 121, 14, 65, 62, 44, 97, 128, 143, 124, 108, 99, 45, 101, 125, 56, 11, 27, 78, 89, 109, 70, 25, 37, 19, 48, 137, 72, 47, 103, 52, 98, 123, 126, 76, 106, 82, 147, 28, 12, 132, 24, 150, 88, 111, 13, 134, 119, 122, 6, 151, 145, 29, 60, 21, 22, 92, 93, 35, 81, 84, 2, 63, 31, 114, 68, 40, 61, 4, 23, 26, 139, 138, 50, 83, 34, 43, 100, 3, 118, 140, 153, 67, 5, 15, 10, 18, 42, 54, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.08", "10 -0.57", "11 -0.14", "14 0.2", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.29", "20 0.57", "21 -0.15", "22 -0.15", "23 0.44", "24 0.43", "25 0.29", "26 0.57", "27 0.44", "28 -0.11", "29 0.08", "3 -0.08", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "5 -0.57", "6 -0.49", "7 -0.34", "8 -0.34", "9 -0.49" } }, { 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 { 9, 10, 0 } }, { 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "1 9 donor", "5 1 7 8 23 24 rings", "5 3 10 27 28 29 rings", "6 11 12 13 15 17 18 rings", "6 12 13 16 19 21 22 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } }