PC-Compounds ::= { { id { id cid 20975611 }, 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 }, element { s, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 14, 16, 8, 11, 23, 12, 13, 29, 11, 12, 11, 14, 12, 14, 8, 9, 17, 18, 19, 20, 10, 21, 22, 24, 25, 26, 15, 27, 28, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -12645, 10, -4 }, { 14764, 10, -4 }, { -31676, 10, -4 }, { -8308, 10, -4 }, { 1612, 10, -4 }, { -22267, 10, -4 }, { 39151, 10, -4 }, { 27018, 10, -4 }, { 52402, 10, -4 }, { 64258, 10, -4 }, { 2141, 10, -4 }, { -20192, 10, -4 }, { -44965, 10, -4 }, { -10913, 10, -4 }, { -55063, 10, -4 }, { 468, 10, -3 }, { 38468, 10, -4 }, { 3898, 10, -3 }, { 27459, 10, -4 }, { 27321, 10, -4 }, { 53401, 10, -4 }, { 52513, 10, -4 }, { 1518, 10, -3 }, { 646, 10, -2 }, { 73621, 10, -4 }, { 63705, 10, -4 }, { -46704, 10, -4 }, { -46518, 10, -4 }, { -30075, 10, -4 }, { -53952, 10, -4 }, { -53786, 10, -4 }, { -65259, 10, -4 }, { 999, 10, -3 }, { 9716, 10, -4 }, { 4971, 10, -4 } }, y { { 32382, 10, -4 }, { -9314, 10, -4 }, { -13987, 10, -4 }, { -12023, 10, -4 }, { 9826, 10, -4 }, { 749, 10, -3 }, { -10948, 10, -4 }, { -1694, 10, -4 }, { -3292, 10, -4 }, { -12762, 10, -4 }, { -3591, 10, -4 }, { -5776, 10, -4 }, { -8728, 10, -4 }, { 14659, 10, -4 }, { -20042, 10, -4 }, { 37799, 10, -4 }, { -17448, 10, -4 }, { -17567, 10, -4 }, { 4529, 10, -4 }, { 498, 10, -3 }, { 2821, 10, -4 }, { 3537, 10, -4 }, { -19441, 10, -4 }, { -19562, 10, -4 }, { -7098, 10, -4 }, { -18767, 10, -4 }, { -2296, 10, -4 }, { -2696, 10, -4 }, { -23995, 10, -4 }, { -26181, 10, -4 }, { -26589, 10, -4 }, { -16069, 10, -4 }, { 34141, 10, -4 }, { 34312, 10, -4 }, { 48729, 10, -4 } }, z { { 242, 10, -4 }, { -558, 10, -4 }, { 104, 10, -4 }, { -241, 10, -4 }, { -19, 10, -3 }, { 152, 10, -4 }, { -3, 10, -2 }, { -672, 10, -4 }, { 65, 10, -4 }, { 1095, 10, -4 }, { -32, 10, -3 }, { -1, 10, -4 }, { 357, 10, -4 }, { 47, 10, -4 }, { 19, 10, -3 }, { 29, 10, -4 }, { 852, 10, -3 }, { -9052, 10, -4 }, { -969, 10, -3 }, { 8028, 10, -4 }, { -8977, 10, -4 }, { 8639, 10, -4 }, { -712, 10, -4 }, { -7477, 10, -4 }, { 1315, 10, -4 }, { 10231, 10, -4 }, { -8347, 10, -4 }, { 9377, 10, -4 }, { 8, 10, -4 }, { -8812, 10, -4 }, { 8878, 10, -4 }, { 378, 10, -4 }, { 8862, 10, -4 }, { -903, 10, -3 }, { 128, 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 "01400FFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 30089, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35565, 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 { "10411042 1 18410575119334099109", "10756046 70 17844243149987510927", "10989021 7 18339361967195565561", "11265709 11 18410294726625863033", "12107183 9 17325481109025228370", "12841375 25 18410855494862479045", "13257819 101 13398084020228525235", "13288520 33 18410856559930284295", "13740256 8 18335986484110880563", "13862211 1 18411699924056618479", "14508225 48 18409719664865219741", "15242439 84 11818998478843681702", "167882 2 18048318039789056709", "17492 89 18266457595197818362", "18006028 8 18411697699373880759", "187816 3 17894631465327493683", "19433438 28 18272925000170047810", "200 152 18186517704746050502", "20510252 161 18269837527946990136", "21029758 11 18409447016087973641", "21029758 27 18410857689516901365", "21267235 1 18409737274009463250", "21304253 13 18272092695289894353", "21426921 1 18338516314147341060", "2297311 6 18341339916153079886", "2306618 200 18129384804561093432", "23352939 185 18272378615299222168", "23402539 116 18413385427962876431", "23557571 272 18271250426353703796", "23558518 356 18045794381319452266", "23559900 14 18264202685167499128", "23845131 108 17405723479962618553", "4214541 1 18266740178480884234", "5104073 3 18199743636397525506", "573450 72 18116987794273804914", "68521 5 18409730625531717597", "7364860 26 18123753320878673901", "77188 2 18339080496698841301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30822, 10, -2 }, { 1147, 10, -2 }, { 336, 10, -2 }, { 6, 10, -1 }, { 1117, 10, -2 }, { 492, 10, -2 }, { 0, 10, 0 }, { -1134, 10, -2 }, { 33, 10, -2 }, { -228, 10, -2 }, { 3, 10, -2 }, { 2, 10, -2 }, { 3, 10, -2 }, { -3, 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 { 588588, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1901, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 43, 12, 102, 62, 57, 71, 48, 36, 106, 105, 13, 50, 29, 86, 38, 15, 63, 27, 97, 89, 69, 77, 103, 90, 4, 59, 79, 64, 60, 35, 2, 47, 19, 66, 44, 101, 83, 80, 40, 3, 54, 52, 9, 99, 94, 56, 46, 14, 96, 41, 81, 98, 10, 84, 22, 68, 31, 104, 72, 7, 33, 93, 58, 95, 26, 92, 73, 20, 65, 78, 88, 51, 67, 21, 61, 8, 75, 49, 91, 25, 39, 6, 34, 23, 100, 85, 70, 24, 16, 11, 42, 55, 53, 82, 37, 5, 76, 18, 32, 74, 30, 28, 17, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.33", "11 0.72", "12 0.72", "13 0.37", "14 0.72", "16 0.23", "2 -0.87", "23 0.4", "29 0.4", "3 -0.87", "4 -0.62", "5 -0.62", "6 -0.62", "8 0.37" } }, { 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 { 7, 10, 0 } }, { 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 16 hydrophobe", "1 2 donor", "1 3 donor", "4 2 4 5 11 cation", "4 3 4 6 12 cation", "6 4 5 6 11 12 14 rings" } } }, count { heavy-atom 16, 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 9 } } }