PC-Compounds ::= { { id { id cid 60459299 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 19, 20, 9, 13, 13, 18, 12, 18, 39, 20, 24, 8, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 34, 13, 14, 15, 16, 17, 16, 35, 17, 36, 37, 38, 19, 40, 41, 22, 23, 24, 25, 23, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, 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, 45, 46, 47 }, conformers { { x { { -38414, 10, -4 }, { 54704, 10, -4 }, { 538, 10, -2 }, { -15851, 10, -4 }, { -7682, 10, -4 }, { -57574, 10, -4 }, { 74159, 10, -4 }, { 89346, 10, -4 }, { 68855, 10, -4 }, { 94559, 10, -4 }, { 33712, 10, -4 }, { 6116, 10, -4 }, { 48398, 10, -4 }, { 25375, 10, -4 }, { 28249, 10, -4 }, { 11578, 10, -4 }, { 14452, 10, -4 }, { -17567, 10, -4 }, { -31513, 10, -4 }, { -54583, 10, -4 }, { -79108, 10, -4 }, { -63188, 10, -4 }, { -75665, 10, -4 }, { -69791, 10, -4 }, { -92368, 10, -4 }, { 711, 10, -2 }, { 69428, 10, -4 }, { 92339, 10, -4 }, { 94017, 10, -4 }, { 71571, 10, -4 }, { 73111, 10, -4 }, { 90333, 10, -4 }, { 105456, 10, -4 }, { 91999, 10, -4 }, { 29445, 10, -4 }, { 34366, 10, -4 }, { 579, 10, -3 }, { 10327, 10, -4 }, { -10856, 10, -4 }, { -37604, 10, -4 }, { -31168, 10, -4 }, { -6047, 10, -3 }, { -82625, 10, -4 }, { -71893, 10, -4 }, { -99693, 10, -4 }, { -91816, 10, -4 }, { -95964, 10, -4 } }, y { { 3524, 10, -4 }, { -2166, 10, -4 }, { 20532, 10, -4 }, { 25783, 10, -4 }, { 3927, 10, -4 }, { -2134, 10, -4 }, { -1611, 10, -3 }, { -16667, 10, -4 }, { -1971, 10, -4 }, { -3087, 10, -3 }, { 8264, 10, -4 }, { 5373, 10, -4 }, { 9816, 10, -4 }, { 1939, 10, -3 }, { -4306, 10, -4 }, { 17944, 10, -4 }, { -5752, 10, -4 }, { 13842, 10, -4 }, { 8363, 10, -4 }, { -2548, 10, -4 }, { -11679, 10, -4 }, { -7311, 10, -4 }, { -11945, 10, -4 }, { -6722, 10, -4 }, { -16576, 10, -4 }, { -19853, 10, -4 }, { -22765, 10, -4 }, { -12767, 10, -4 }, { -10291, 10, -4 }, { 1743, 10, -4 }, { 4689, 10, -4 }, { -37427, 10, -4 }, { -31034, 10, -4 }, { -34979, 10, -4 }, { 29265, 10, -4 }, { -1323, 10, -3 }, { 27016, 10, -4 }, { -15605, 10, -4 }, { -5565, 10, -4 }, { 16205, 10, -4 }, { -203, 10, -4 }, { -75, 10, -2 }, { -15725, 10, -4 }, { -6243, 10, -4 }, { -8449, 10, -4 }, { -20431, 10, -4 }, { -24765, 10, -4 } }, z { { 10399, 10, -4 }, { 167, 10, -4 }, { 3898, 10, -4 }, { -1146, 10, -4 }, { -4255, 10, -4 }, { -7509, 10, -4 }, { -481, 10, -4 }, { 91, 10, -3 }, { 143, 10, -3 }, { -577, 10, -4 }, { 94, 10, -4 }, { -2796, 10, -4 }, { 1629, 10, -4 }, { 124, 10, -3 }, { -2498, 10, -4 }, { -204, 10, -4 }, { -3943, 10, -4 }, { -3462, 10, -4 }, { -5611, 10, -4 }, { 5669, 10, -4 }, { -2064, 10, -4 }, { 15428, 10, -4 }, { 11407, 10, -4 }, { -1104, 10, -3 }, { -6685, 10, -4 }, { -10331, 10, -4 }, { 6849, 10, -4 }, { 10709, 10, -4 }, { -6685, 10, -4 }, { 11382, 10, -4 }, { -6168, 10, -4 }, { 7103, 10, -4 }, { 439, 10, -4 }, { -10396, 10, -4 }, { 3253, 10, -4 }, { -3469, 10, -4 }, { 807, 10, -4 }, { -5963, 10, -4 }, { -6101, 10, -4 }, { -10228, 10, -4 }, { -12421, 10, -4 }, { 25933, 10, -4 }, { 18845, 10, -4 }, { -21681, 10, -4 }, { -6402, 10, -4 }, { -16923, 10, -4 }, { -362, 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 "039A892300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 588484, 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 { 35522, 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 12607405485630089990", "10299344 5 17846218890741282853", "10411042 1 18410573981021066636", "106641 1 17346597512375969241", "11211813 74 8142084269803598706", "11386260 185 16370736946029050582", "11408170 108 18341900662746749227", "11607047 141 12319468646047447172", "12539745 222 17988364767186920897", "13668630 136 17749389304209197345", "14849402 71 17130701863022355144", "15183329 4 13984654867906930609", "15198563 99 17167852038017213517", "15510794 2 18259980475277129440", "155225 1 9079118860813952391", "15690457 1 18413669115021804626", "15706992 2 14549014421405704530", "15716309 27 18273496801776824221", "1754911 235 12613041582988885514", "1818759 1 18260553311738974674", "2026 5 18337672997725544602", "21095086 128 18341894086977271482", "21150785 3 14634870847089741482", "21267235 1 18411138014001649804", "21304304 249 18335423482148067582", "21315763 28 18413670214343677777", "22224240 67 17775286101330279023", "23559900 14 17096651110056820485", "23576562 1 14057586620269260815", "246663 6 18408606950860922502", "3004659 81 16443343217475237645", "33532 11 18410855456339895522", "3711267 37 8934722240368693575", "4339292 15 17894625929879221602", "54039377 194 18411139113312817846", "59682541 35 18131627903139996618", "5969126 39 18335697244234362165", "59755656 215 17821444659994489219", "636775 72 10519991456987222371", "636775 8 18260838068709048214", "9953998 17 12967133844284862983" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49077, 10, -2 }, { 3197, 10, -2 }, { 235, 10, -2 }, { 96, 10, -2 }, { 696, 10, -2 }, { 18, 10, -2 }, { -17, 10, -2 }, { 303, 10, -1 }, { -66, 10, -2 }, { 428, 10, -2 }, { 3, 10, -2 }, { -196, 10, -2 }, { 17, 10, -2 }, { 2, 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 { 100431, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2843, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 6, 97, 121, 119, 51, 153, 50, 118, 42, 77, 11, 78, 67, 148, 49, 155, 140, 69, 134, 24, 145, 84, 44, 81, 68, 123, 59, 89, 132, 3, 103, 107, 94, 124, 112, 41, 10, 43, 126, 55, 111, 22, 35, 127, 93, 52, 15, 109, 147, 125, 116, 143, 146, 80, 128, 71, 20, 102, 56, 106, 37, 12, 129, 47, 14, 139, 25, 144, 30, 130, 141, 135, 23, 108, 110, 115, 26, 5, 87, 73, 64, 72, 54, 62, 57, 101, 83, 74, 86, 152, 113, 95, 136, 13, 156, 79, 34, 122, 4, 27, 38, 63, 75, 91, 151, 99, 65, 66, 92, 18, 46, 104, 114, 70, 31, 133, 39, 8, 17, 131, 88, 105, 40, 28, 32, 120, 60, 29, 90, 2, 150, 19, 137, 7, 45, 36, 154, 149, 85, 100, 117, 142, 21, 53, 98, 138, 33, 9, 58, 82, 96, 76, 61, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.33", "11 0.09", "12 0.12", "13 0.63", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 0.29", "2 -0.43", "20 0.41", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.16", "25 0.14", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "5 -0.55", "6 -0.62", "9 0.28" } }, { 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 { 1, 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 { "7", "1 10 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 11 12 14 15 16 17 rings", "6 6 20 21 22 23 24 rings" } } }, count { heavy-atom 25, 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 7 } } }