PC-Compounds ::= { { id { id cid 67124555 }, 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 }, element { cl, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28 }, aid2 { 29, 8, 10, 9, 12, 26, 45, 26, 8, 11, 13, 14, 15, 9, 30, 31, 11, 20, 21, 16, 17, 18, 26, 16, 32, 17, 33, 34, 35, 19, 36, 24, 25, 22, 37, 23, 38, 23, 39, 40, 27, 41, 28, 42, 29, 43, 29, 44 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 26, right 18, rtop 19, rbottom 36, 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 }, conformers { { x { { 98512, 10, -4 }, { -54288, 10, -4 }, { -25396, 10, -4 }, { 33877, 10, -4 }, { 44357, 10, -4 }, { -55441, 10, -4 }, { 15942, 10, -4 }, { -47323, 10, -4 }, { -32841, 10, -4 }, { -69665, 10, -4 }, { -68294, 10, -4 }, { -11792, 10, -4 }, { 30401, 10, -4 }, { 10042, 10, -4 }, { 7973, 10, -4 }, { -3824, 10, -4 }, { -5894, 10, -4 }, { 3891, 10, -3 }, { 53558, 10, -4 }, { -82049, 10, -4 }, { -79738, 10, -4 }, { -93215, 10, -4 }, { -92098, 10, -4 }, { 60015, 10, -4 }, { 61005, 10, -4 }, { 37089, 10, -4 }, { 73914, 10, -4 }, { 74906, 10, -4 }, { 81361, 10, -4 }, { -30149, 10, -4 }, { -30963, 10, -4 }, { 16076, 10, -4 }, { 12418, 10, -4 }, { -8368, 10, -4 }, { -11427, 10, -4 }, { 35064, 10, -4 }, { -82997, 10, -4 }, { -78978, 10, -4 }, { -102896, 10, -4 }, { -100893, 10, -4 }, { 54346, 10, -4 }, { 56113, 10, -4 }, { 7881, 10, -3 }, { 80579, 10, -4 }, { 38094, 10, -4 } }, y { { -401, 10, -3 }, { -15123, 10, -4 }, { -2892, 10, -4 }, { 23719, 10, -4 }, { 19565, 10, -4 }, { 10234, 10, -4 }, { 1136, 10, -4 }, { 441, 10, -4 }, { 209, 10, -3 }, { -8483, 10, -4 }, { 5272, 10, -4 }, { -156, 10, -3 }, { 2525, 10, -4 }, { -4841, 10, -4 }, { 5766, 10, -4 }, { -619, 10, -3 }, { 4418, 10, -4 }, { -8073, 10, -4 }, { -7073, 10, -4 }, { -14979, 10, -4 }, { 12769, 10, -4 }, { -7329, 10, -4 }, { 6366, 10, -4 }, { -7552, 10, -4 }, { -5644, 10, -4 }, { 15921, 10, -4 }, { -6603, 10, -4 }, { -4695, 10, -4 }, { -5175, 10, -4 }, { -3269, 10, -4 }, { 12831, 10, -4 }, { -8472, 10, -4 }, { 10421, 10, -4 }, { -10846, 10, -4 }, { 821, 10, -3 }, { -18216, 10, -4 }, { -25668, 10, -4 }, { 23473, 10, -4 }, { -12162, 10, -4 }, { 12155, 10, -4 }, { -8669, 10, -4 }, { -5254, 10, -4 }, { -6992, 10, -4 }, { -3584, 10, -4 }, { 3256, 10, -3 } }, z { { -1678, 10, -4 }, { -6478, 10, -4 }, { 344, 10, -3 }, { 10115, 10, -4 }, { -96, 10, -2 }, { -1908, 10, -4 }, { 1455, 10, -4 }, { -5147, 10, -4 }, { -7661, 10, -4 }, { -2383, 10, -4 }, { -288, 10, -4 }, { 2787, 10, -4 }, { 754, 10, -4 }, { 12592, 10, -4 }, { -9015, 10, -4 }, { 13259, 10, -4 }, { -835, 10, -3 }, { 1096, 10, -4 }, { 412, 10, -4 }, { -1112, 10, -4 }, { 3197, 10, -4 }, { 2347, 10, -4 }, { 4479, 10, -4 }, { -11944, 10, -4 }, { 1212, 10, -3 }, { -485, 10, -4 }, { -12592, 10, -4 }, { 11473, 10, -4 }, { -883, 10, -4 }, { -16858, 10, -4 }, { -8954, 10, -4 }, { 20878, 10, -4 }, { -17782, 10, -4 }, { 21962, 10, -4 }, { -16869, 10, -4 }, { 1888, 10, -4 }, { -2761, 10, -4 }, { 4885, 10, -4 }, { 3381, 10, -4 }, { 7163, 10, -4 }, { -21156, 10, -4 }, { 21823, 10, -4 }, { -22289, 10, -4 }, { 20678, 10, -4 }, { 9575, 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 "04003D4B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 915228, 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 { 45803, 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 14405186174866334351", "10050765 1 17898860307238172555", "10076449 9 17167861954431580133", "10299344 5 18187364329179258599", "10674148 151 18412823599006631467", "10883706 142 13118000007837798672", "11135926 11 18272362063049216631", "11315181 36 11386364834559593951", "11719270 70 17346883338144229247", "12089408 11 18040434377950227803", "12236239 1 18335420180288582781", "12664476 115 17748824107708675965", "12741549 16 18409162209051033028", "13885169 127 17988926643978110217", "14251764 18 17749107777017723675", "14251764 46 18412263934597390823", "14933364 13 18412544328007292325", "15131766 46 17698714045287682984", "15183329 4 18410015424659952714", "15247644 1 17385722483037610890", "15328684 2 17897152538269192641", "15419008 47 17560510733760361816", "15510794 2 17704073992763407662", "15849732 13 17418089919536752292", "16120349 18 17023188249810761844", "16728433 110 17095525119216842388", "1754911 235 12829206685294767195", "19301679 30 17916308226243804166", "19315958 150 16773795905628179758", "20771845 171 18113911416938548174", "21150785 3 16225766315440436831", "21267235 1 18335138687182762092", "21792934 111 17060615599106823673", "21792961 116 17132116797685774873", "232437 2 18333449825207813810", "249057 3 18342455962777198023", "335352 9 17530967994862334174", "335507 130 18342175583850818711", "33684 2 14851605475086620438", "4073 2 18114465677571405027", "45377200 153 16153718665148436817", "4625314 4 11674887696944919811", "5219985 9 17822008705138372837", "5283156 175 17346883346775893442", "67123 10 18334858320581640910", "9663363 56 15697997422762031346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57994, 10, -2 }, { 3414, 10, -2 }, { 142, 10, -2 }, { 111, 10, -2 }, { 1829, 10, -2 }, { 49, 10, -2 }, { -7, 10, -2 }, { -589, 10, -2 }, { 17, 10, -2 }, { 46, 10, -2 }, { 2, 10, -2 }, { -129, 10, -2 }, { -6, 10, -2 }, { -28, 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 { 1255822, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3181, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 68, 19, 18, 88, 11, 149, 131, 84, 144, 83, 76, 103, 137, 119, 110, 125, 129, 150, 109, 75, 126, 71, 138, 91, 86, 133, 65, 104, 112, 98, 23, 69, 13, 130, 99, 124, 106, 60, 107, 141, 43, 62, 29, 63, 122, 132, 127, 26, 59, 28, 111, 89, 51, 74, 87, 143, 66, 52, 24, 64, 108, 34, 77, 135, 44, 102, 45, 105, 155, 153, 73, 57, 4, 115, 35, 154, 10, 123, 37, 134, 40, 48, 114, 41, 39, 78, 55, 25, 100, 42, 136, 92, 58, 121, 95, 54, 17, 116, 5, 94, 148, 30, 7, 128, 81, 27, 113, 36, 146, 140, 97, 8, 46, 47, 61, 82, 118, 16, 49, 80, 20, 101, 139, 90, 38, 53, 145, 151, 93, 2, 117, 14, 120, 21, 3, 142, 67, 56, 79, 72, 12, 70, 152, 85, 50, 96, 9, 32, 31, 33, 147, 22, 15, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 0.04", "11 0.23", "12 0.08", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.18", "19 0.03", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.71", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "5 -0.57", "6 -0.57", "7 0.03", "8 0.2", "9 0.46" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 26 anion", "5 2 6 8 10 11 rings", "6 10 11 20 21 22 23 rings", "6 19 24 25 27 28 29 rings", "6 7 12 14 15 16 17 rings" } } }, count { heavy-atom 29, 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 } } }