PC-Compound ::= { id { id cid 4367277 }, 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 }, element { s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 34, 34, 34 }, aid2 { 10, 14, 18, 21, 25, 54, 25, 33, 34, 33, 10, 15, 9, 10, 11, 12, 35, 36, 13, 37, 25, 38, 39, 16, 17, 15, 22, 23, 19, 40, 20, 41, 19, 20, 42, 43, 24, 44, 45, 26, 46, 27, 47, 28, 29, 27, 48, 49, 31, 50, 32, 51, 31, 32, 33, 52, 53, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 10, right 11, rtop 13, rbottom 37, parity any, type planar } }, 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 }, conformers { { x { { 60487, 10, -4 }, { -29484, 10, -4 }, { 31579, 10, -4 }, { 21873, 10, -4 }, { -98867, 10, -4 }, { -98442, 10, -4 }, { 54946, 10, -4 }, { 35563, 10, -4 }, { 30423, 10, -4 }, { 49637, 10, -4 }, { 26516, 10, -4 }, { 33978, 10, -4 }, { 11869, 10, -4 }, { 73671, 10, -4 }, { 68727, 10, -4 }, { 4615, 10, -4 }, { 5225, 10, -4 }, { -15924, 10, -4 }, { -9281, 10, -4 }, { -8671, 10, -4 }, { -36273, 10, -4 }, { 87399, 10, -4 }, { 77869, 10, -4 }, { -50995, 10, -4 }, { 28448, 10, -4 }, { 96231, 10, -4 }, { 91549, 10, -4 }, { -56597, 10, -4 }, { -59072, 10, -4 }, { -78357, 10, -4 }, { -70279, 10, -4 }, { -72753, 10, -4 }, { -92622, 10, -4 }, { -112987, 10, -4 }, { 34426, 10, -4 }, { 19572, 10, -4 }, { 29899, 10, -4 }, { 29737, 10, -4 }, { 44818, 10, -4 }, { 9668, 10, -4 }, { 10745, 10, -4 }, { -14252, 10, -4 }, { -13794, 10, -4 }, { -32867, 10, -4 }, { -34624, 10, -4 }, { 91127, 10, -4 }, { 74319, 10, -4 }, { 106899, 10, -4 }, { 98568, 10, -4 }, { -50405, 10, -4 }, { -54816, 10, -4 }, { -7444, 10, -3 }, { -78649, 10, -4 }, { 27942, 10, -4 }, { -115166, 10, -4 }, { -118124, 10, -4 }, { -11647, 10, -3 } }, y { { 6127, 10, -4 }, { -5954, 10, -4 }, { 46506, 10, -4 }, { 40282, 10, -4 }, { -11068, 10, -4 }, { 11441, 10, -4 }, { -1266, 10, -3 }, { -287, 10, -4 }, { 13825, 10, -4 }, { -3267, 10, -4 }, { -10197, 10, -4 }, { 23691, 10, -4 }, { -9087, 10, -4 }, { -2996, 10, -4 }, { -1263, 10, -3 }, { -6053, 10, -4 }, { -11066, 10, -4 }, { -6981, 10, -4 }, { -5001, 10, -4 }, { -10013, 10, -4 }, { -2829, 10, -4 }, { -1719, 10, -4 }, { -2128, 10, -3 }, { -183, 10, -3 }, { 37468, 10, -4 }, { -10404, 10, -4 }, { -20065, 10, -4 }, { 10423, 10, -4 }, { -13152, 10, -4 }, { 32, 10, -4 }, { 11354, 10, -4 }, { -12221, 10, -4 }, { 1007, 10, -4 }, { -11397, 10, -4 }, { 17401, 10, -4 }, { 14106, 10, -4 }, { -20364, 10, -4 }, { 20254, 10, -4 }, { 2466, 10, -3 }, { -4484, 10, -4 }, { -13434, 10, -4 }, { -2643, 10, -4 }, { -11563, 10, -4 }, { 6803, 10, -4 }, { -1067, 10, -3 }, { 5801, 10, -4 }, { -28862, 10, -4 }, { -9584, 10, -4 }, { -26732, 10, -4 }, { 1931, 10, -3 }, { -22759, 10, -4 }, { 20994, 10, -4 }, { -21296, 10, -4 }, { 55393, 10, -4 }, { -8523, 10, -4 }, { -4767, 10, -4 }, { -21632, 10, -4 } }, z { { 11415, 10, -4 }, { 3684, 10, -4 }, { -12176, 10, -4 }, { 7368, 10, -4 }, { 47, 10, -3 }, { 5272, 10, -4 }, { -5364, 10, -4 }, { 3083, 10, -4 }, { 5751, 10, -4 }, { 2111, 10, -4 }, { 1338, 10, -4 }, { -5369, 10, -4 }, { 1952, 10, -4 }, { 5071, 10, -4 }, { -3773, 10, -4 }, { -957, 10, -3 }, { 14057, 10, -4 }, { 3117, 10, -4 }, { -8988, 10, -4 }, { 14639, 10, -4 }, { -8469, 10, -4 }, { 7729, 10, -4 }, { -1017, 10, -3 }, { -5739, 10, -4 }, { -2574, 10, -4 }, { 1266, 10, -4 }, { -7572, 10, -4 }, { -2128, 10, -4 }, { -6798, 10, -4 }, { -637, 10, -4 }, { 422, 10, -4 }, { -4247, 10, -4 }, { 2021, 10, -4 }, { 2807, 10, -4 }, { 15331, 10, -4 }, { 7225, 10, -4 }, { -63, 10, -3 }, { -14874, 10, -4 }, { -6511, 10, -4 }, { -19071, 10, -4 }, { 23121, 10, -4 }, { -18332, 10, -4 }, { 24096, 10, -4 }, { -12497, 10, -4 }, { -15978, 10, -4 }, { 14616, 10, -4 }, { -17093, 10, -4 }, { 3184, 10, -4 }, { -12506, 10, -4 }, { -1243, 10, -4 }, { -9578, 10, -4 }, { 3227, 10, -4 }, { -5187, 10, -4 }, { -10171, 10, -4 }, { 13136, 10, -4 }, { -4216, 10, -4 }, { 1185, 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 "0042A3AD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 9941, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50879, 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 13984664745957399227", "10050765 1 18119248617323454034", "10076449 9 17530684290359611220", "10165383 225 16950282897653051210", "10883706 142 18342175570997571415", "12013929 94 11097866185791633801", "12522641 33 10663819689586447372", "12664476 115 17821444652032068149", "13383668 1 13470416526544353884", "14251764 46 17822010900035374467", "15247644 1 17022902337157772467", "15347591 1 18122064466211908671", "15419008 47 17894904122741809484", "15439362 3 18122621919752189224", "15510794 2 18202566185556566447", "15773216 30 18042965376799621170", "15840311 113 18335138743729630141", "15849732 13 17989202647298478166", "20105231 36 18260546705926708099", "21792934 111 14908172045775579258", "21792961 116 17346598539727825203", "232437 2 17917710206537943135", "24893992 56 18186519929660325795", "249057 25 17917725620605668465", "249057 3 18341891909186311526", "3092352 35 18335137587861571035", "3103668 31 18116428151361624316", "335352 9 18261114076007527878", "335507 130 18202562896096265055", "4625314 4 18337952394280436231", "5283156 175 16773796987527589930", "58902169 19 18200869677373182893", "59521099 67 18130786793577568752", "6081469 158 17703789194430951762", "6523845 18 17167856474121790687", "6691757 9 16805615746408086939", "67123 10 18343864407213466623", "9663363 56 18408884032903831922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66923, 10, -2 }, { 3747, 10, -2 }, { 294, 10, -2 }, { 106, 10, -2 }, { 5256, 10, -2 }, { 522, 10, -2 }, { -9, 10, -2 }, { -1516, 10, -2 }, { -38, 10, -2 }, { -497, 10, -2 }, { 76, 10, -2 }, { -76, 10, -2 }, { -2, 10, -2 }, { 5, 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 { 1440578, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3699, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 15, 8, 1, 11, 13, 17, 9, 12, 16, 14, 4, 3, 10, 5, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "48", "1 -0.08", "10 0.33", "11 -0.18", "12 0.06", "13 0.03", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.42", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.66", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.09", "31 -0.15", "32 -0.15", "33 0.63", "34 0.28", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 -0.57", "7 -0.57", "8 -0.09", "9 0.14" } }, { 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 { 1, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 4 25 anion", "5 1 7 10 14 15 rings", "6 13 16 17 18 19 20 rings", "6 14 15 22 23 26 27 rings", "6 24 28 29 30 31 32 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }