PC-Compound ::= { id { id cid 3033637 }, 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 }, element { s, s, o, o, n, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 12, 14, 11, 16, 9, 9, 10, 17, 18, 11, 13, 15, 19, 31, 19, 21, 38, 20, 11, 22, 23, 15, 24, 25, 14, 16, 28, 29, 26, 27, 30, 32, 33, 34, 35, 36, 37, 20, 39, 40, 41, 42 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 19, ltop 7, lbottom 8, right 20, rtop 39, rbottom 9, 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 }, conformers { { x { { 2984, 10, -4 }, { 49348, 10, -4 }, { -4421, 10, -3 }, { -60777, 10, -4 }, { 43615, 10, -4 }, { 25553, 10, -4 }, { -25833, 10, -4 }, { -36949, 10, -4 }, { -49024, 10, -4 }, { 43264, 10, -4 }, { 38208, 10, -4 }, { -12638, 10, -4 }, { 24473, 10, -4 }, { 10896, 10, -4 }, { -2211, 10, -3 }, { 36288, 10, -4 }, { 30291, 10, -4 }, { 53171, 10, -4 }, { -34397, 10, -4 }, { -40387, 10, -4 }, { -31765, 10, -4 }, { 37245, 10, -4 }, { 53364, 10, -4 }, { -17333, 10, -4 }, { -10527, 10, -4 }, { -31131, 10, -4 }, { -17666, 10, -4 }, { 4763, 10, -4 }, { 11694, 10, -4 }, { 37862, 10, -4 }, { -2185, 10, -3 }, { 30525, 10, -4 }, { 26322, 10, -4 }, { 23171, 10, -4 }, { 50628, 10, -4 }, { 53586, 10, -4 }, { 63293, 10, -4 }, { -43286, 10, -4 }, { -39892, 10, -4 }, { -347, 10, -2 }, { -35746, 10, -4 }, { -20849, 10, -4 } }, y { { -2263, 10, -3 }, { -12239, 10, -4 }, { 23178, 10, -4 }, { 9005, 10, -4 }, { 21664, 10, -4 }, { -3161, 10, -4 }, { -10113, 10, -4 }, { 1057, 10, -3 }, { 11754, 10, -4 }, { 1406, 10, -3 }, { 301, 10, -4 }, { -30761, 10, -4 }, { -1672, 10, -3 }, { -22936, 10, -4 }, { -21383, 10, -4 }, { -23341, 10, -4 }, { 26687, 10, -4 }, { 32656, 10, -4 }, { 328, 10, -4 }, { 954, 10, -4 }, { 12127, 10, -4 }, { 19218, 10, -4 }, { 13437, 10, -4 }, { -34195, 10, -4 }, { -39656, 10, -4 }, { -27048, 10, -4 }, { -17947, 10, -4 }, { -17473, 10, -4 }, { -33305, 10, -4 }, { -33819, 10, -4 }, { -9487, 10, -4 }, { 32295, 10, -4 }, { 33322, 10, -4 }, { 18513, 10, -4 }, { 39621, 10, -4 }, { 38287, 10, -4 }, { 28848, 10, -4 }, { 17917, 10, -4 }, { -6348, 10, -4 }, { 3677, 10, -4 }, { 21271, 10, -4 }, { 12882, 10, -4 } }, z { { 1107, 10, -3 }, { -2744, 10, -4 }, { -1121, 10, -3 }, { -14335, 10, -4 }, { 4213, 10, -4 }, { -7176, 10, -4 }, { 7361, 10, -4 }, { 1299, 10, -3 }, { -1149, 10, -3 }, { -8353, 10, -4 }, { -6366, 10, -4 }, { 6511, 10, -4 }, { -4769, 10, -4 }, { -5171, 10, -4 }, { -87, 10, -3 }, { -2175, 10, -4 }, { 7442, 10, -4 }, { 3192, 10, -4 }, { 38, 10, -2 }, { -8289, 10, -4 }, { 26369, 10, -4 }, { -15959, 10, -4 }, { -12647, 10, -4 }, { 15796, 10, -4 }, { 487, 10, -4 }, { -3482, 10, -4 }, { -10273, 10, -4 }, { -12401, 10, -4 }, { -8616, 10, -4 }, { -37, 10, -4 }, { 16673, 10, -4 }, { 16859, 10, -4 }, { -33, 10, -3 }, { 8985, 10, -4 }, { -4881, 10, -4 }, { 12585, 10, -4 }, { 1422, 10, -4 }, { 1001, 10, -3 }, { -16241, 10, -4 }, { 32672, 10, -4 }, { 30872, 10, -4 }, { 26233, 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 "002E4A2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 484281, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 50882, 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 { "11089746 13 18262230036885768358", "12769317 202 18342737438286528706", "133061 13 17480278502872473120", "14251740 57 10375863117035145076", "14251764 38 18271813462206464840", "14848178 96 18411984689104183400", "15003188 100 18409727344240046367", "15342816 4 13254801200962576822", "1768 210 18270390715424365061", "17868525 174 18261669282409520122", "20398071 114 18338794649239175416", "20621476 13 18410854382460934524", "21033648 144 18411989086939678438", "21033648 29 17749394771027325221", "21095088 737 18412825807020351635", "21279426 13 18270696376173978148", "21315763 76 18339919320933038506", "21388113 180 18334289872759494133", "23559900 14 18342747278352938138", "2838139 119 18336820914425092895", "312425 83 16987742132954766228", "5104073 3 18261962941855165106" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40323, 10, -2 }, { 1372, 10, -2 }, { 402, 10, -2 }, { 149, 10, -2 }, { 483, 10, -2 }, { 54, 10, -2 }, { -64, 10, -2 }, { 1055, 10, -2 }, { 356, 10, -2 }, { -341, 10, -2 }, { -65, 10, -2 }, { 228, 10, -2 }, { 7, 10, -1 }, { 137, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 770778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2503, 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, 21, 42, 132, 147, 83, 121, 131, 25, 38, 59, 44, 47, 100, 92, 149, 146, 19, 130, 46, 45, 23, 79, 112, 150, 128, 55, 31, 58, 116, 144, 88, 77, 60, 29, 9, 53, 71, 63, 138, 62, 125, 16, 51, 30, 118, 124, 41, 127, 3, 86, 32, 140, 57, 113, 35, 73, 148, 105, 145, 37, 136, 36, 11, 143, 99, 80, 50, 84, 56, 7, 110, 39, 142, 107, 69, 28, 26, 151, 72, 139, 75, 111, 76, 95, 114, 126, 33, 90, 13, 117, 10, 14, 120, 129, 94, 85, 70, 119, 152, 122, 87, 93, 5, 133, 78, 123, 64, 135, 74, 109, 66, 61, 82, 34, 65, 20, 68, 48, 43, 27, 18, 103, 67, 49, 17, 22, 101, 141, 8, 91, 97, 106, 54, 137, 40, 89, 24, 52, 96, 2, 104, 15, 4, 98, 6, 108, 134, 12, 115, 81, 102 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 -0.46", "10 0.45", "11 0.2", "12 0.23", "13 0.05", "14 0.41", "15 0.37", "16 -0.11", "17 0.27", "18 0.27", "19 0.2", "2 -0.08", "20 0.05", "21 0.37", "3 -0.52", "30 0.15", "31 0.4", "38 0.4", "39 0.15", "4 -0.52", "5 -0.81", "6 -0.57", "7 -0.87", "8 -0.87", "9 0.84" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "5 2 6 11 13 16 rings" } } }, count { heavy-atom 21, 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 } }