PC-Compounds ::= { { id { id cid 70631196 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 9, 11, 19, 25, 25, 26, 48, 26, 7, 8, 27, 28, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 37, 12, 13, 15, 38, 16, 39, 15, 16, 17, 40, 41, 18, 42, 25, 43, 21, 22, 23, 24, 26, 23, 44, 24, 45, 46, 47 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 17, ltop 14, lbottom 42, right 18, rtop 25, rbottom 43, 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 }, conformers { { x { { 56677, 10, -4 }, { -30165, 10, -4 }, { -25243, 10, -4 }, { -89569, 10, -4 }, { -92165, 10, -4 }, { 90668, 10, -4 }, { 80067, 10, -4 }, { 104761, 10, -4 }, { 66019, 10, -4 }, { 115357, 10, -4 }, { 43416, 10, -4 }, { 33678, 10, -4 }, { 3966, 10, -3 }, { 16428, 10, -4 }, { 20185, 10, -4 }, { 26166, 10, -4 }, { 2358, 10, -4 }, { -7956, 10, -4 }, { -43722, 10, -4 }, { -70789, 10, -4 }, { -50861, 10, -4 }, { -50117, 10, -4 }, { -64394, 10, -4 }, { -63649, 10, -4 }, { -21909, 10, -4 }, { -84903, 10, -4 }, { 89009, 10, -4 }, { 89708, 10, -4 }, { 80806, 10, -4 }, { 81831, 10, -4 }, { 10587, 10, -3 }, { 106407, 10, -4 }, { 65375, 10, -4 }, { 6427, 10, -3 }, { 125355, 10, -4 }, { 114189, 10, -4 }, { 11473, 10, -3 }, { 36556, 10, -4 }, { 46673, 10, -4 }, { 12973, 10, -4 }, { 23417, 10, -4 }, { 3, 10, -2 }, { -6564, 10, -4 }, { -45933, 10, -4 }, { -44603, 10, -4 }, { -69778, 10, -4 }, { -68231, 10, -4 }, { -99093, 10, -4 } }, y { { 8967, 10, -4 }, { 782, 10, -3 }, { -10449, 10, -4 }, { -12648, 10, -4 }, { 458, 10, -4 }, { -6792, 10, -4 }, { 3841, 10, -4 }, { -1312, 10, -4 }, { -141, 10, -3 }, { -11767, 10, -4 }, { 5918, 10, -4 }, { 15614, 10, -4 }, { -6878, 10, -4 }, { -286, 10, -4 }, { 12511, 10, -4 }, { -998, 10, -3 }, { -3524, 10, -4 }, { 3293, 10, -4 }, { 4876, 10, -4 }, { -998, 10, -4 }, { 10613, 10, -4 }, { -3799, 10, -4 }, { 7676, 10, -4 }, { -6737, 10, -4 }, { -957, 10, -4 }, { -4049, 10, -4 }, { -15457, 10, -4 }, { -10303, 10, -4 }, { 7313, 10, -4 }, { 12689, 10, -4 }, { 1988, 10, -4 }, { 7449, 10, -4 }, { -4545, 10, -4 }, { -9931, 10, -4 }, { -764, 10, -3 }, { -20554, 10, -4 }, { -15024, 10, -4 }, { 25608, 10, -4 }, { -14892, 10, -4 }, { 20431, 10, -4 }, { -2001, 10, -3 }, { -12209, 10, -4 }, { 11876, 10, -4 }, { 17382, 10, -4 }, { -8291, 10, -4 }, { 12251, 10, -4 }, { -13539, 10, -4 }, { -14638, 10, -4 } }, z { { -2438, 10, -4 }, { -5339, 10, -4 }, { 8431, 10, -4 }, { -8084, 10, -4 }, { 10306, 10, -4 }, { 379, 10, -4 }, { -241, 10, -3 }, { -1849, 10, -4 }, { 191, 10, -4 }, { 1243, 10, -4 }, { -77, 10, -3 }, { -3171, 10, -4 }, { 3318, 10, -4 }, { 2604, 10, -4 }, { -1483, 10, -4 }, { 5006, 10, -4 }, { 4346, 10, -4 }, { -1114, 10, -4 }, { -3674, 10, -4 }, { -345, 10, -4 }, { 6847, 10, -4 }, { -1253, 10, -3 }, { 8512, 10, -4 }, { -10864, 10, -4 }, { 1507, 10, -4 }, { 1384, 10, -4 }, { -6137, 10, -4 }, { 10727, 10, -4 }, { -12792, 10, -4 }, { 3837, 10, -4 }, { -12244, 10, -4 }, { 4531, 10, -4 }, { 10687, 10, -4 }, { -6498, 10, -4 }, { -431, 10, -4 }, { -518, 10, -3 }, { 11675, 10, -4 }, { -6317, 10, -4 }, { 5372, 10, -4 }, { -3277, 10, -4 }, { 8186, 10, -4 }, { 10569, 10, -4 }, { -7589, 10, -4 }, { 13773, 10, -4 }, { -20745, 10, -4 }, { 16771, 10, -4 }, { -17989, 10, -4 }, { -683, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435BF1C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760471, 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 { 40655, 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 { "10299344 5 18273214205839925647", "10674148 151 16630524042032174807", "11315181 36 12107787402902436877", "11408170 108 17775012229285109102", "12089408 11 18060420239832412941", "12741549 16 15554447388712045314", "14202775 3 18411986866637830566", "14251764 18 18335417963114786891", "14251764 46 17822010908983563498", "14344974 52 14779556716402965244", "15247644 1 18408604768422450570", "15419008 47 16370718254184120533", "15510794 2 16988567901048059470", "155225 1 8862937283229424230", "15840311 113 16008756844808807390", "16120349 18 18040999579374198788", "16728433 110 18113898287128325148", "21095086 128 18411698789889288119", "21150785 3 18131351912572771958", "21267235 1 18334013891082689924", "21362267 2 14562813326457240518", "21362267 20 18408884070636703658", "21362267 313 8430057351401539468", "21792961 116 17603866676973134008", "22224240 67 8934999266175445356", "232437 2 18413389831021577950", "23581129 1 18409449184756236298", "249057 3 17676490570964939238", "3092352 35 18342457053683515078", "335352 9 18259988185133458782", "33684 2 18413108355860069058", "3545911 37 17967531289741000553", "4325135 7 18412825794346316517", "5283156 175 16774082864971898772", "57676310 188 18410569574674966167", "67123 10 18202282507397938272", "8209 1 17822009813297502004", "9663363 56 14405185058765441131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50572, 10, -2 }, { 3816, 10, -2 }, { 116, 10, -2 }, { 88, 10, -2 }, { 4293, 10, -2 }, { 11, 10, -2 }, { -5, 10, -2 }, { -989, 10, -2 }, { -61, 10, -2 }, { 34, 10, -2 }, { -3, 10, -2 }, { -131, 10, -2 }, { -6, 10, -2 }, { -108, 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 { 1058179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2842, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 7, 16, 8, 12, 9, 14, 19, 10, 18, 6, 11, 2, 15, 13, 17, 5, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "11 0.08", "12 -0.15", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.18", "18 -0.14", "19 0.08", "2 -0.23", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.71", "26 0.63", "3 -0.57", "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 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.57", "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 { "8", "1 1 acceptor", "1 10 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 26 anion", "6 11 12 13 14 15 16 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 26, 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 } } }