PC-Compounds ::= { { id { id cid 6391124 }, 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 }, element { s, f, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 12, 13, 36, 14, 25, 11, 19, 26, 29, 10, 11, 12, 12, 20, 29, 30, 56, 14, 37, 38, 13, 15, 39, 40, 16, 41, 17, 18, 21, 42, 22, 43, 21, 22, 23, 24, 44, 45, 27, 46, 28, 47, 50, 51, 52, 29, 48, 49, 31, 53, 31, 54, 32, 33, 55, 34, 57, 35, 58, 36, 59, 36, 60 }, order { single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 11, right 15, rtop 41, rbottom 16, parity opposite, 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, 58, 59, 60 }, conformers { { x { { 46642, 10, -4 }, { -120004, 10, -4 }, { 54775, 10, -4 }, { 16427, 10, -4 }, { -33978, 10, -4 }, { -59151, 10, -4 }, { 3948, 10, -3 }, { 62709, 10, -4 }, { -65441, 10, -4 }, { 40145, 10, -4 }, { 27492, 10, -4 }, { 50668, 10, -4 }, { 30019, 10, -4 }, { 42369, 10, -4 }, { 20468, 10, -4 }, { 6194, 10, -4 }, { -2677, 10, -4 }, { 1565, 10, -4 }, { -20805, 10, -4 }, { 72358, 10, -4 }, { -16176, 10, -4 }, { -11934, 10, -4 }, { 79226, 10, -4 }, { 7506, 10, -3 }, { 5734, 10, -3 }, { -42493, 10, -4 }, { 88796, 10, -4 }, { 8463, 10, -3 }, { -5663, 10, -3 }, { -79368, 10, -4 }, { 91497, 10, -4 }, { -86768, 10, -4 }, { -85696, 10, -4 }, { -100495, 10, -4 }, { -99422, 10, -4 }, { -106822, 10, -4 }, { 48334, 10, -4 }, { 30759, 10, -4 }, { 42541, 10, -4 }, { 34265, 10, -4 }, { 22904, 10, -4 }, { 799, 10, -4 }, { 8361, 10, -4 }, { -22499, 10, -4 }, { -15483, 10, -4 }, { 77212, 10, -4 }, { 69782, 10, -4 }, { -42663, 10, -4 }, { -39493, 10, -4 }, { 66961, 10, -4 }, { 57904, 10, -4 }, { 49579, 10, -4 }, { 94146, 10, -4 }, { 86737, 10, -4 }, { 98949, 10, -4 }, { -61595, 10, -4 }, { -81962, 10, -4 }, { -80645, 10, -4 }, { -106261, 10, -4 }, { -104365, 10, -4 } }, y { { 11796, 10, -4 }, { -4214, 10, -4 }, { -33046, 10, -4 }, { -10766, 10, -4 }, { 989, 10, -4 }, { -5602, 10, -4 }, { -10508, 10, -4 }, { -5304, 10, -4 }, { 5198, 10, -4 }, { -23232, 10, -4 }, { -5577, 10, -4 }, { -2752, 10, -4 }, { 749, 10, -3 }, { -34797, 10, -4 }, { 14742, 10, -4 }, { 11135, 10, -4 }, { 15303, 10, -4 }, { 3557, 10, -4 }, { 4315, 10, -4 }, { 4372, 10, -4 }, { 11893, 10, -4 }, { 148, 10, -4 }, { 3497, 10, -4 }, { 14844, 10, -4 }, { -43684, 10, -4 }, { 5577, 10, -4 }, { 13093, 10, -4 }, { 2444, 10, -3 }, { 974, 10, -4 }, { 2797, 10, -4 }, { 23565, 10, -4 }, { 7817, 10, -4 }, { -4596, 10, -4 }, { 5447, 10, -4 }, { -6967, 10, -4 }, { -1945, 10, -4 }, { -22802, 10, -4 }, { -24742, 10, -4 }, { -44206, 10, -4 }, { -35245, 10, -4 }, { 24264, 10, -4 }, { 21211, 10, -4 }, { 236, 10, -4 }, { 15452, 10, -4 }, { -5758, 10, -4 }, { -464, 10, -3 }, { 15604, 10, -4 }, { 16541, 10, -4 }, { 1231, 10, -4 }, { -41822, 10, -4 }, { -53222, 10, -4 }, { -44116, 10, -4 }, { 12409, 10, -4 }, { 32593, 10, -4 }, { 31037, 10, -4 }, { 10655, 10, -4 }, { 13593, 10, -4 }, { -8806, 10, -4 }, { 9356, 10, -4 }, { -1272, 10, -3 } }, z { { 2373, 10, -4 }, { -7817, 10, -4 }, { 925, 10, -4 }, { -3878, 10, -4 }, { 12537, 10, -4 }, { 14919, 10, -4 }, { -8327, 10, -4 }, { -10128, 10, -4 }, { -5005, 10, -4 }, { -15369, 10, -4 }, { -3256, 10, -4 }, { -6347, 10, -4 }, { 334, 10, -3 }, { -5795, 10, -4 }, { 918, 10, -3 }, { 1006, 10, -3 }, { 134, 10, -4 }, { 20816, 10, -4 }, { 11725, 10, -4 }, { -68, 10, -2 }, { 966, 10, -4 }, { 21649, 10, -4 }, { 5309, 10, -4 }, { -15609, 10, -4 }, { 9991, 10, -4 }, { 2049, 10, -4 }, { 861, 10, -3 }, { -12309, 10, -4 }, { 4867, 10, -4 }, { -5724, 10, -4 }, { -199, 10, -4 }, { -1643, 10, -3 }, { 427, 10, -3 }, { -17141, 10, -4 }, { 3559, 10, -4 }, { -7146, 10, -4 }, { -22635, 10, -4 }, { -20811, 10, -4 }, { -11412, 10, -4 }, { 1578, 10, -4 }, { 13852, 10, -4 }, { -8308, 10, -4 }, { 28627, 10, -4 }, { -7095, 10, -4 }, { 30052, 10, -4 }, { 1223, 10, -3 }, { -2508, 10, -3 }, { 1697, 10, -4 }, { -7566, 10, -4 }, { 14838, 10, -4 }, { 4657, 10, -4 }, { 17692, 10, -4 }, { 18037, 10, -4 }, { -19169, 10, -4 }, { 2371, 10, -4 }, { -12688, 10, -4 }, { -24284, 10, -4 }, { 12848, 10, -4 }, { -25472, 10, -4 }, { 11334, 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 "0061855400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1071126, 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 { 45684, 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 17775567546527704985", "10162869 55 18201721781710659904", "11443803 9 16298102099295958385", "12089408 11 17418101987983345433", "12120059 9 17749392567799345819", "12522641 24 16415190218003684440", "12522641 33 18333452054079563098", "12728208 25 16917076555214079999", "12838862 33 18342452669112100144", "13383668 1 18041272168232431114", "13617811 41 18343585153705870672", "14118638 360 18343306929132776936", "14344974 52 17603867854005228121", "14400156 260 17846487154842008086", "14400156 350 17531823458596993924", "15065858 18 18113899364652880447", "15510794 2 18114183047427469419", "15840311 113 14129061439686387356", "16728433 110 17346313834877920017", "1818759 1 15482673489964627469", "20105231 36 14117528631915735444", "2026 5 18128816336118730119", "20771845 171 18260555511880139686", "20812841 46 7997974561842158332", "21591340 7 14418135149282249801", "21779490 16 18042674006365921074", "232437 2 14764351552664566797", "3092352 35 13840264810846752345", "45377200 153 15195279871994056909", "4874694 18 18260550034916532274", "5028188 123 18259981597128367621", "5381727 24 12757153498595113433", "57303763 39 13254501124097625892", "9962374 69 15841262727426652753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69902, 10, -2 }, { 4042, 10, -2 }, { 279, 10, -2 }, { 16, 10, -1 }, { 8804, 10, -2 }, { 401, 10, -2 }, { 19, 10, -2 }, { -651, 10, -2 }, { -1538, 10, -2 }, { -1016, 10, -2 }, { -14, 10, -2 }, { 63, 10, -2 }, { -7, 10, -2 }, { 12, 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 { 149781, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3901, 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 { 3, 50, 93, 63, 52, 67, 77, 89, 54, 68, 91, 82, 34, 30, 61, 14, 21, 65, 41, 37, 45, 15, 10, 66, 88, 40, 56, 49, 70, 29, 1, 24, 25, 84, 38, 16, 53, 64, 92, 57, 76, 6, 69, 86, 47, 18, 13, 81, 33, 43, 28, 62, 11, 9, 8, 87, 36, 83, 79, 51, 48, 31, 42, 55, 35, 4, 19, 17, 90, 72, 75, 73, 12, 27, 59, 22, 60, 85, 26, 2, 32, 71, 58, 20, 80, 44, 74, 39, 23, 5, 7, 78, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.24", "10 0.3", "11 0.62", "12 0.65", "13 0.12", "14 0.28", "15 -0.18", "16 0.03", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.19", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.34", "27 -0.15", "28 -0.15", "29 0.57", "3 -0.56", "30 0.12", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "53 0.15", "54 0.15", "55 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.42", "8 -0.63", "9 -0.55" } }, { 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 { 104, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 1 7 11 12 13 rings", "6 16 17 18 19 21 22 rings", "6 20 23 24 27 28 31 rings", "6 30 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }