PC-Compounds ::= { { id { id cid 6037 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 28, 28, 30 }, aid2 { 19, 47, 17, 19, 27, 49, 27, 31, 14, 17, 38, 20, 21, 43, 26, 28, 29, 32, 48, 29, 30, 31, 32, 32, 50, 51, 15, 19, 33, 16, 34, 35, 27, 36, 37, 18, 22, 23, 24, 25, 26, 39, 40, 24, 41, 25, 42, 44, 45, 30, 29, 31, 46 }, order { single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 19, below 33, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 78639, 10, -4 }, { 42499, 10, -4 }, { 58603, 10, -4 }, { 74689, 10, -4 }, { 82061, 10, -4 }, { -6589, 10, -3 }, { 47078, 10, -4 }, { -16391, 10, -4 }, { -47597, 10, -4 }, { -76696, 10, -4 }, { -54931, 10, -4 }, { -82238, 10, -4 }, { -97672, 10, -4 }, { 61315, 10, -4 }, { 68998, 10, -4 }, { 67887, 10, -4 }, { 38743, 10, -4 }, { 24338, 10, -4 }, { 65722, 10, -4 }, { -2712, 10, -4 }, { -25216, 10, -4 }, { 16279, 10, -4 }, { 18871, 10, -4 }, { 2754, 10, -4 }, { 5345, 10, -4 }, { -39031, 10, -4 }, { 7554, 10, -3 }, { -59855, 10, -4 }, { -6368, 10, -3 }, { -42629, 10, -4 }, { -69554, 10, -4 }, { -85271, 10, -4 }, { 63098, 10, -4 }, { 65545, 10, -4 }, { 79622, 10, -4 }, { 57378, 10, -4 }, { 71768, 10, -4 }, { 43379, 10, -4 }, { -25901, 10, -4 }, { -21646, 10, -4 }, { 20367, 10, -4 }, { 24712, 10, -4 }, { -1992, 10, -3 }, { -3154, 10, -4 }, { 1186, 10, -4 }, { -35795, 10, -4 }, { 81435, 10, -4 }, { -79479, 10, -4 }, { 79783, 10, -4 }, { -99938, 10, -4 }, { -104937, 10, -4 } }, y { { 21057, 10, -4 }, { 14582, 10, -4 }, { 17886, 10, -4 }, { -35749, 10, -4 }, { -26225, 10, -4 }, { 23275, 10, -4 }, { 913, 10, -3 }, { 22, 10, -4 }, { 3856, 10, -4 }, { -12894, 10, -4 }, { -21638, 10, -4 }, { 9915, 10, -4 }, { -5139, 10, -4 }, { 11265, 10, -4 }, { -1291, 10, -4 }, { -13355, 10, -4 }, { 10998, 10, -4 }, { 8124, 10, -4 }, { 1685, 10, -3 }, { 2734, 10, -4 }, { -4032, 10, -4 }, { 4195, 10, -4 }, { 9359, 10, -4 }, { 15, 10, -2 }, { 6664, 10, -4 }, { -652, 10, -3 }, { -25519, 10, -4 }, { 114, 10, -3 }, { -11359, 10, -4 }, { -19028, 10, -4 }, { 1231, 10, -3 }, { -2112, 10, -4 }, { 19158, 10, -4 }, { -4325, 10, -4 }, { 1236, 10, -4 }, { -16277, 10, -4 }, { -10655, 10, -4 }, { 5365, 10, -4 }, { 377, 10, -3 }, { -13173, 10, -4 }, { 314, 10, -3 }, { 12692, 10, -4 }, { 1134, 10, -4 }, { -1518, 10, -4 }, { 773, 10, -3 }, { -2744, 10, -3 }, { 24821, 10, -4 }, { -22032, 10, -4 }, { -43595, 10, -4 }, { -14485, 10, -4 }, { 1908, 10, -4 } }, z { { -13673, 10, -4 }, { 20864, 10, -4 }, { -23845, 10, -4 }, { -9839, 10, -4 }, { 9389, 10, -4 }, { 4909, 10, -4 }, { -1208, 10, -4 }, { 1226, 10, -4 }, { 6113, 10, -4 }, { -8254, 10, -4 }, { -3085, 10, -4 }, { -4182, 10, -4 }, { -13412, 10, -4 }, { -566, 10, -4 }, { 3732, 10, -4 }, { -5679, 10, -4 }, { 9732, 10, -4 }, { 751, 10, -3 }, { -1394, 10, -3 }, { 3336, 10, -4 }, { 11725, 10, -4 }, { 18196, 10, -4 }, { -5263, 10, -4 }, { 1611, 10, -3 }, { -735, 10, -3 }, { 6336, 10, -4 }, { -934, 10, -4 }, { 1195, 10, -4 }, { -3393, 10, -4 }, { 1822, 10, -4 }, { 796, 10, -4 }, { -8368, 10, -4 }, { 685, 10, -3 }, { 13705, 10, -4 }, { 4871, 10, -4 }, { -6703, 10, -4 }, { -15563, 10, -4 }, { -9875, 10, -4 }, { 19411, 10, -4 }, { 16634, 10, -4 }, { 28212, 10, -4 }, { -13789, 10, -4 }, { -8219, 10, -4 }, { 24706, 10, -4 }, { -17336, 10, -4 }, { 1943, 10, -4 }, { -22289, 10, -4 }, { -116, 10, -2 }, { -6888, 10, -4 }, { -16629, 10, -4 }, { -14054, 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 "0000179500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 906449, 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 { 96714, 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 { "10319688 67 14261341445439956118", "11135609 127 18264772241989670292", "11315181 36 18040435534414768993", "11719270 70 17703792505313271294", "12082328 90 18261394477363818239", "12089408 11 18412263943983903897", "12522641 33 18114187484735178396", "13008946 282 15482090783182706090", "13692114 37 14620790526870084900", "15183329 4 18343305872406953969", "15461852 350 18336826498726342775", "15475509 8 17748831800142594252", "1577012 14 16805876390371483435", "1754908 1 11527947872240294823", "17852330 31 10087638145202876668", "195137 175 17967816076438586237", "19841028 212 18270117908599512706", "20105231 36 18341332293335878515", "3711267 37 14996005428026192534", "474113 269 17917430883102373390", "59682541 35 11887952172698632847", "6081469 158 18341609313586964317", "6438161 24 18131627873001755754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58846, 10, -2 }, { 329, 10, -1 }, { 248, 10, -2 }, { 148, 10, -2 }, { 176, 10, -1 }, { 175, 10, -2 }, { 2, 10, -2 }, { 789, 10, -2 }, { -1236, 10, -2 }, { -538, 10, -2 }, { -58, 10, -2 }, { -185, 10, -2 }, { -53, 10, -2 }, { -144, 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 { 1261273, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3195, 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, 27, 59, 25, 52, 9, 55, 43, 5, 49, 56, 53, 37, 12, 39, 58, 32, 41, 40, 11, 10, 13, 42, 36, 16, 15, 30, 3, 50, 19, 51, 28, 18, 60, 54, 34, 46, 22, 45, 8, 35, 57, 38, 31, 48, 24, 29, 14, 26, 23, 21, 7, 33, 47, 20, 2, 44, 17, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.65", "10 -0.55", "11 -0.62", "12 -0.66", "13 -0.85", "14 0.36", "16 0.06", "17 0.54", "18 0.09", "19 0.66", "2 -0.57", "20 0.1", "21 0.51", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.17", "27 0.66", "28 0.4", "29 0.41", "3 -0.57", "30 0.16", "31 0.69", "32 0.55", "38 0.37", "4 -0.65", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "48 0.4", "49 0.5", "5 -0.57", "50 0.4", "51 0.4", "6 -0.57", "7 -0.73", "8 -0.87", "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 { 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 { "19", "1 1 acceptor", "1 10 donor", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "1 9 acceptor", "3 1 3 19 anion", "3 10 11 29 cation", "3 4 5 27 anion", "6 10 12 28 29 31 32 rings", "6 18 20 22 23 24 25 rings", "6 9 11 26 28 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } } }