PC-Compounds ::= { { id { id cid 70155273 }, 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 }, element { o, o, o, o, n, n, n, n, 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, h, h, h, h, 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 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 24, 32, 26, 33, 10, 10, 12, 13, 16, 14, 15, 17, 17, 22, 42, 16, 25, 19, 25, 20, 30, 31, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 20, 19, 21, 23, 43, 24, 44, 27, 45, 46, 26, 47, 26, 48, 28, 29, 30, 49, 31, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 6, lbottom 7, right 20, rtop 10, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 38787, 10, -4 }, { 655, 10, -2 }, { -53333, 10, -4 }, { -48568, 10, -4 }, { 14374, 10, -4 }, { -1325, 10, -3 }, { -3549, 10, -3 }, { 31461, 10, -4 }, { 54291, 10, -4 }, { -45381, 10, -4 }, { -73693, 10, -4 }, { 5999, 10, -4 }, { 7528, 10, -4 }, { -6451, 10, -4 }, { -4989, 10, -4 }, { 27964, 10, -4 }, { -26439, 10, -4 }, { 36993, 10, -4 }, { 50454, 10, -4 }, { -31531, 10, -4 }, { 33096, 10, -4 }, { -34728, 10, -4 }, { 59787, 10, -4 }, { 42632, 10, -4 }, { 44589, 10, -4 }, { 55992, 10, -4 }, { -48357, 10, -4 }, { -55273, 10, -4 }, { -54095, 10, -4 }, { -67796, 10, -4 }, { -6667, 10, -3 }, { 24883, 10, -4 }, { 71715, 10, -4 }, { 11551, 10, -4 }, { 3114, 10, -4 }, { 4816, 10, -4 }, { 14192, 10, -4 }, { -3692, 10, -4 }, { -12649, 10, -4 }, { -10289, 10, -4 }, { -2044, 10, -4 }, { -44286, 10, -4 }, { -26157, 10, -4 }, { 22592, 10, -4 }, { -28125, 10, -4 }, { -30581, 10, -4 }, { 70295, 10, -4 }, { 47745, 10, -4 }, { -5112, 10, -3 }, { -48975, 10, -4 }, { -73602, 10, -4 }, { -71582, 10, -4 }, { 23637, 10, -4 }, { 18902, 10, -4 }, { 21344, 10, -4 }, { 78982, 10, -4 }, { 64294, 10, -4 }, { 76986, 10, -4 } }, y { { 31, 10, -1 }, { 2505, 10, -3 }, { -18663, 10, -4 }, { -3751, 10, -3 }, { -13119, 10, -4 }, { -9574, 10, -4 }, { -4753, 10, -4 }, { -28145, 10, -4 }, { -20608, 10, -4 }, { -2695, 10, -3 }, { 27258, 10, -4 }, { -9425, 10, -4 }, { -2023, 10, -3 }, { -1892, 10, -4 }, { -12589, 10, -4 }, { -15496, 10, -4 }, { -1295, 10, -3 }, { -4936, 10, -4 }, { -8083, 10, -4 }, { -24121, 10, -4 }, { 8196, 10, -4 }, { 958, 10, -3 }, { 2226, 10, -4 }, { 18303, 10, -4 }, { -29957, 10, -4 }, { 15311, 10, -4 }, { 1576, 10, -3 }, { 20135, 10, -4 }, { 17127, 10, -4 }, { 25762, 10, -4 }, { 22889, 10, -4 }, { 33181, 10, -4 }, { 27223, 10, -4 }, { -3077, 10, -4 }, { -18543, 10, -4 }, { -30304, 10, -4 }, { -213, 10, -2 }, { 7968, 10, -4 }, { -37, 10, -3 }, { -18302, 10, -4 }, { -312, 10, -3 }, { -8966, 10, -4 }, { -32035, 10, -4 }, { 10078, 10, -4 }, { 14074, 10, -4 }, { 12129, 10, -4 }, { 72, 10, -4 }, { -40027, 10, -4 }, { 19213, 10, -4 }, { 13819, 10, -4 }, { 29326, 10, -4 }, { 24181, 10, -4 }, { 43822, 10, -4 }, { 3113, 10, -3 }, { 27639, 10, -4 }, { 35319, 10, -4 }, { 30173, 10, -4 }, { 18207, 10, -4 } }, z { { -4902, 10, -4 }, { -47, 10, -4 }, { -11267, 10, -4 }, { -916, 10, -4 }, { 54, 10, -3 }, { -3006, 10, -4 }, { 452, 10, -3 }, { 589, 10, -3 }, { 7519, 10, -4 }, { -6586, 10, -4 }, { 182, 10, -3 }, { 12061, 10, -4 }, { -10337, 10, -4 }, { 7391, 10, -4 }, { -14667, 10, -4 }, { 2887, 10, -4 }, { -2243, 10, -4 }, { 2017, 10, -4 }, { 4492, 10, -4 }, { -7811, 10, -4 }, { -1138, 10, -4 }, { 598, 10, -3 }, { 3715, 10, -4 }, { -1847, 10, -4 }, { 8054, 10, -4 }, { 583, 10, -4 }, { 4524, 10, -4 }, { 15766, 10, -4 }, { -8068, 10, -4 }, { 13895, 10, -4 }, { -8875, 10, -4 }, { -7245, 10, -4 }, { -12699, 10, -4 }, { 19074, 10, -4 }, { 17445, 10, -4 }, { -6942, 10, -4 }, { -18981, 10, -4 }, { 3462, 10, -4 }, { 16276, 10, -4 }, { -22366, 10, -4 }, { -1938, 10, -3 }, { 7349, 10, -4 }, { -12835, 10, -4 }, { -3024, 10, -4 }, { -1545, 10, -4 }, { 15795, 10, -4 }, { 5597, 10, -4 }, { 10496, 10, -4 }, { 25743, 10, -4 }, { -1704, 10, -3 }, { 2234, 10, -3 }, { -18463, 10, -4 }, { -9515, 10, -4 }, { 1701, 10, -4 }, { -16006, 10, -4 }, { -11602, 10, -4 }, { -20185, 10, -4 }, { -15979, 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 "042E7C0900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1505477, 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 { 76414, 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 { "10554248 39 18129656387890576343", "10595046 47 18338513148477226346", "10906281 52 17631741457110846651", "11227688 84 17622150696339878719", "12107183 9 18195242222222965906", "12133447 93 18269004236390728732", "12403259 118 18341886420223394890", "12925494 130 18410289254779772369", "13690498 29 17630600340008982287", "13785724 45 17981044112149820886", "14118638 360 18339639048389116471", "14394314 77 18411140277060109552", "14400156 260 18333450933894971496", "15082195 135 18340470253715379269", "15183329 4 18131352977498464441", "1577012 14 18409166636655120512", "15840311 113 18261960639652096877", "17844677 252 18410295851807652495", "19427546 20 18341893047980229895", "20511986 3 18201993365836227640", "20715895 44 18271527494166512856", "21033648 144 18335692837201732213", "21298829 104 18410574020250427880", "21792964 463 18188228575284001716", "22122407 14 18338520849458459617", "23559900 14 17916036658871020286", "249057 3 18339643313592510154", "2838139 119 18337104545897424461", "397830 11 17968112923150313457", "3986486 107 18266761220074840580", "4073 2 18114185271514108458", "4144715 1 18336836367596403155", "4258327 124 18341618105685595889", "44555599 121 18410571764896192605", "497634 4 18335129934651459903", "5104073 3 18186798084464111146", "6086070 43 17704067421431452201", "6328613 192 18341610391597193745", "6898599 12 18271804661660596407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62078, 10, -2 }, { 2057, 10, -2 }, { 455, 10, -2 }, { 118, 10, -2 }, { 977, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { -1559, 10, -2 }, { 75, 10, -2 }, { 43, 10, -2 }, { -63, 10, -2 }, { 84, 10, -2 }, { -13, 10, -2 }, { -357, 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 { 1338246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3361, 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, 44, 14, 43, 11, 17, 31, 25, 32, 22, 16, 36, 39, 35, 38, 2, 33, 15, 10, 24, 13, 41, 34, 29, 30, 40, 21, 37, 42, 18, 9, 4, 20, 12, 27, 19, 26, 8, 7, 6, 23, 5, 3, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 0.84", "11 -0.62", "12 0.37", "13 0.37", "14 0.37", "15 0.37", "16 0.41", "17 0.2", "19 0.31", "2 -0.36", "20 0.05", "21 -0.15", "22 0.51", "23 -0.15", "24 0.08", "25 0.47", "26 0.08", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.52", "30 0.16", "31 0.16", "32 0.28", "33 0.28", "4 -0.52", "42 0.4", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "6 -0.84", "7 -0.87", "8 -0.62", "9 -0.62" } }, { 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 { 92, 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 { "15", "1 1 acceptor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "3 5 8 16 cation", "3 8 9 25 cation", "6 11 27 28 29 30 31 rings", "6 18 19 21 23 24 26 rings", "6 5 6 12 13 14 15 rings", "6 8 9 16 18 19 25 rings" } } }, count { heavy-atom 33, 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 2 } } }