PC-Compounds ::= { { id { id cid 16194028 }, 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 { o, o, o, o, 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, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32 }, aid2 { 11, 20, 23, 33, 57, 33, 6, 11, 13, 7, 8, 9, 10, 34, 35, 11, 12, 15, 36, 37, 14, 38, 18, 19, 16, 17, 39, 40, 41, 21, 42, 22, 43, 24, 44, 25, 45, 21, 22, 46, 47, 26, 48, 49, 27, 50, 27, 51, 28, 29, 52, 31, 53, 32, 54, 31, 32, 33, 55, 56 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 11, right 12, rtop 14, rbottom 38, parity same, 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 { { 51828, 10, -4 }, { -32567, 10, -4 }, { -96747, 10, -4 }, { -103548, 10, -4 }, { 52216, 10, -4 }, { 42824, 10, -4 }, { 31062, 10, -4 }, { 18179, 10, -4 }, { 32107, 10, -4 }, { 20567, 10, -4 }, { 46556, 10, -4 }, { 2232, 10, -3 }, { 65879, 10, -4 }, { 7861, 10, -4 }, { 7656, 10, -4 }, { 744, 10, -4 }, { 1755, 10, -4 }, { 74262, 10, -4 }, { 71422, 10, -4 }, { -19241, 10, -4 }, { -12916, 10, -4 }, { -11906, 10, -4 }, { -39462, 10, -4 }, { 88009, 10, -4 }, { 8517, 10, -3 }, { -53857, 10, -4 }, { 93463, 10, -4 }, { -63082, 10, -4 }, { -57842, 10, -4 }, { -80535, 10, -4 }, { -76464, 10, -4 }, { -71224, 10, -4 }, { -9449, 10, -3 }, { 12907, 10, -4 }, { 12106, 10, -4 }, { 25747, 10, -4 }, { 27121, 10, -4 }, { 24716, 10, -4 }, { 2408, 10, -4 }, { 957, 10, -4 }, { 9806, 10, -4 }, { 5573, 10, -4 }, { 7366, 10, -4 }, { 70441, 10, -4 }, { 65174, 10, -4 }, { -17969, 10, -4 }, { -16779, 10, -4 }, { -35171, 10, -4 }, { -38986, 10, -4 }, { 9446, 10, -3 }, { 89421, 10, -4 }, { 104164, 10, -4 }, { -60018, 10, -4 }, { -50668, 10, -4 }, { -83562, 10, -4 }, { -73958, 10, -4 }, { -106182, 10, -4 } }, y { { -23161, 10, -4 }, { -704, 10, -3 }, { 20045, 10, -4 }, { -1604, 10, -4 }, { 634, 10, -4 }, { 10924, 10, -4 }, { 5339, 10, -4 }, { 12823, 10, -4 }, { -924, 10, -3 }, { 27871, 10, -4 }, { -12207, 10, -4 }, { -1822, 10, -3 }, { 2852, 10, -4 }, { -15269, 10, -4 }, { 35902, 10, -4 }, { -1424, 10, -3 }, { -13606, 10, -4 }, { -6606, 10, -4 }, { 14579, 10, -4 }, { -975, 10, -3 }, { -11458, 10, -4 }, { -10824, 10, -4 }, { -6077, 10, -4 }, { -4368, 10, -4 }, { 16817, 10, -4 }, { -275, 10, -3 }, { 7344, 10, -4 }, { -13007, 10, -4 }, { 10552, 10, -4 }, { 3402, 10, -4 }, { -9921, 10, -4 }, { 13639, 10, -4 }, { 6626, 10, -4 }, { 1062, 10, -3 }, { 9921, 10, -4 }, { 30403, 10, -4 }, { 31043, 10, -4 }, { -28824, 10, -4 }, { 33971, 10, -4 }, { 33319, 10, -4 }, { 46617, 10, -4 }, { -15563, 10, -4 }, { -14419, 10, -4 }, { -15652, 10, -4 }, { 22083, 10, -4 }, { -10791, 10, -4 }, { -9501, 10, -4 }, { 1872, 10, -4 }, { -15596, 10, -4 }, { -11693, 10, -4 }, { 25931, 10, -4 }, { 9098, 10, -4 }, { -2342, 10, -3 }, { 18605, 10, -4 }, { -18042, 10, -4 }, { 24143, 10, -4 }, { 22112, 10, -4 } }, z { { 996, 10, -4 }, { 4121, 10, -4 }, { 2042, 10, -4 }, { 3357, 10, -4 }, { -109, 10, -4 }, { -144, 10, -4 }, { 668, 10, -4 }, { 925, 10, -4 }, { 1267, 10, -4 }, { 205, 10, -4 }, { 739, 10, -4 }, { 2114, 10, -4 }, { -843, 10, -4 }, { 2644, 10, -4 }, { 974, 10, -4 }, { -918, 10, -3 }, { 1495, 10, -3 }, { -6851, 10, -4 }, { 4411, 10, -4 }, { 3632, 10, -4 }, { -8682, 10, -4 }, { 15448, 10, -4 }, { -8335, 10, -4 }, { -7597, 10, -4 }, { 3664, 10, -4 }, { -572, 10, -3 }, { -2339, 10, -4 }, { -398, 10, -3 }, { -5051, 10, -4 }, { -853, 10, -4 }, { -1539, 10, -4 }, { -2608, 10, -4 }, { 1674, 10, -4 }, { 10235, 10, -4 }, { -7675, 10, -4 }, { -9128, 10, -4 }, { 8413, 10, -4 }, { 2489, 10, -4 }, { 10385, 10, -4 }, { -7289, 10, -4 }, { 403, 10, -4 }, { -18826, 10, -4 }, { 2422, 10, -3 }, { -11476, 10, -4 }, { 9194, 10, -4 }, { -18253, 10, -4 }, { 2507, 10, -3 }, { -1458, 10, -3 }, { -13791, 10, -4 }, { -12361, 10, -4 }, { 7766, 10, -4 }, { -2939, 10, -4 }, { -4468, 10, -4 }, { -6377, 10, -4 }, { -195, 10, -4 }, { -2151, 10, -4 }, { 3757, 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 "00F719EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1178495, 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 { 55882, 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 14923945652145058991", "10165383 225 17240201040995560538", "106641 1 14345796049997085487", "11135609 99 8286188462588934857", "12664476 115 18259979376124321581", "14040221 8 15339127844205107641", "14118638 360 15697729116102627367", "14251764 46 16805604772155039743", "14294032 229 16557645031905014899", "14359421 15 15937800820353447834", "14849402 71 18261110798821192485", "14933364 13 18408884023791677263", "15065858 18 9295285024340720639", "15183329 4 17632295666399892035", "15198563 99 15051741850472049587", "15247644 1 11959730477993871157", "15439362 3 17980195611369422352", "15690457 1 8502653705614694743", "15706992 2 18187654600053682663", "1577012 14 18343574149187060503", "15840311 113 18408325514929620012", "15849732 13 18059856194772893486", "16087824 20 18411700963095780268", "1754911 235 18202279208625736935", "18608769 82 18187362151472480221", "20505436 4 18412255142837292319", "21057603 323 17980488863547183932", "21792934 111 18341607128287205816", "24771293 8 17748825207362696119", "24893992 56 18113901602330855051", "249057 3 18272368698335721527", "3092352 35 18342736317285149711", "335352 9 18410292535992062846", "3633792 109 18131636681969039178", "3711267 37 18340498802743680825", "4073 2 18187368740385738667", "4325135 7 10375872978348531077", "44280117 145 18194120943928072791", "5758199 1 17821446846649963275", "5937810 71 18129948871744530145", "59682541 35 12035449454214788606", "6009941 240 17458350771059884698", "6081469 158 17132117935978760768", "6691757 9 15864073200331127067", "67123 10 18411418419257411551" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64569, 10, -2 }, { 3359, 10, -2 }, { 247, 10, -2 }, { 91, 10, -2 }, { 3041, 10, -2 }, { 172, 10, -2 }, { -13, 10, -2 }, { 1032, 10, -2 }, { 27, 10, -1 }, { -113, 10, -2 }, { -18, 10, -2 }, { 3, 10, -2 }, { -27, 10, -2 }, { 29, 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 { 1407912, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3501, 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 { 1, 4, 9, 26, 15, 25, 17, 6, 13, 24, 23, 20, 10, 3, 19, 16, 12, 2, 11, 22, 14, 7, 21, 5, 18, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "11 0.62", "12 -0.18", "13 0.12", "14 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.42", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.09", "31 -0.15", "32 -0.15", "33 0.63", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.11", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.5", "6 -0.51", "7 0.37", "8 0.06", "9 0.03" } }, { 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 { 82, 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 { "11", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "3 3 4 33 anion", "5 5 6 7 9 11 rings", "6 13 18 19 24 25 27 rings", "6 14 16 17 20 21 22 rings", "6 26 28 29 30 31 32 rings" } } }, count { heavy-atom 33, 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 1 } } }