PC-Compounds ::= { { id { id cid 70325566 }, 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 { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 15, 15, 17, 30, 7, 18, 9, 37, 38, 19, 41, 42, 7, 10, 11, 9, 12, 13, 15, 16, 12, 25, 13, 26, 27, 28, 16, 18, 21, 29, 19, 20, 31, 22, 23, 32, 33, 34, 35, 24, 36, 24, 39, 40 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -24284, 10, -4 }, { -28432, 10, -4 }, { 42139, 10, -4 }, { 35226, 10, -4 }, { -41998, 10, -4 }, { 21578, 10, -4 }, { 35826, 10, -4 }, { -5898, 10, -4 }, { 42194, 10, -4 }, { 12828, 10, -4 }, { 16588, 10, -4 }, { -91, 10, -3 }, { 2851, 10, -4 }, { 62771, 10, -4 }, { -20219, 10, -4 }, { 55924, 10, -4 }, { -4258, 10, -3 }, { 55482, 10, -4 }, { -49205, 10, -4 }, { -49897, 10, -4 }, { 77458, 10, -4 }, { -63145, 10, -4 }, { -63837, 10, -4 }, { -7046, 10, -3 }, { 16571, 10, -4 }, { 23276, 10, -4 }, { -7269, 10, -4 }, { -823, 10, -4 }, { 61305, 10, -4 }, { -23886, 10, -4 }, { 60252, 10, -4 }, { -45587, 10, -4 }, { 82409, 10, -4 }, { 81905, 10, -4 }, { 79589, 10, -4 }, { -68439, 10, -4 }, { 40254, 10, -4 }, { 25253, 10, -4 }, { -69549, 10, -4 }, { -81315, 10, -4 }, { -47073, 10, -4 }, { -31924, 10, -4 } }, y { { -21939, 10, -4 }, { 939, 10, -4 }, { -6522, 10, -4 }, { 13244, 10, -4 }, { 25893, 10, -4 }, { -3062, 10, -4 }, { -584, 10, -4 }, { -7843, 10, -4 }, { 7221, 10, -4 }, { 5553, 10, -4 }, { -14069, 10, -4 }, { 3164, 10, -4 }, { -1646, 10, -3 }, { 3101, 10, -4 }, { -10334, 10, -4 }, { 9049, 10, -4 }, { 1626, 10, -4 }, { -4519, 10, -4 }, { 13835, 10, -4 }, { -10157, 10, -4 }, { 4854, 10, -4 }, { 14262, 10, -4 }, { -973, 10, -3 }, { 2479, 10, -4 }, { 14125, 10, -4 }, { -20874, 10, -4 }, { 9924, 10, -4 }, { -25064, 10, -4 }, { 15116, 10, -4 }, { 9962, 10, -4 }, { -9404, 10, -4 }, { -2001, 10, -3 }, { 5321, 10, -4 }, { -3536, 10, -4 }, { 14088, 10, -4 }, { 23707, 10, -4 }, { 18849, 10, -4 }, { 11995, 10, -4 }, { -18899, 10, -4 }, { 281, 10, -3 }, { 346, 10, -2 }, { 26062, 10, -4 } }, z { { -2365, 10, -4 }, { 799, 10, -4 }, { 11175, 10, -4 }, { -19359, 10, -4 }, { 3374, 10, -4 }, { 433, 10, -4 }, { 8, 10, -2 }, { -266, 10, -4 }, { -8715, 10, -4 }, { 7051, 10, -4 }, { -6534, 10, -4 }, { 6701, 10, -4 }, { -6884, 10, -4 }, { 3036, 10, -4 }, { -633, 10, -4 }, { -7504, 10, -4 }, { 604, 10, -4 }, { 12026, 10, -4 }, { 1865, 10, -4 }, { -883, 10, -4 }, { 4596, 10, -4 }, { 1641, 10, -4 }, { -1109, 10, -4 }, { 153, 10, -4 }, { 12599, 10, -4 }, { -11751, 10, -4 }, { 12338, 10, -4 }, { -12416, 10, -4 }, { -14751, 10, -4 }, { 1517, 10, -4 }, { 20467, 10, -4 }, { -1857, 10, -4 }, { -5163, 10, -4 }, { 10054, 10, -4 }, { 1007, 10, -3 }, { 2614, 10, -4 }, { -26115, 10, -4 }, { -20412, 10, -4 }, { -2252, 10, -4 }, { -2, 10, -3 }, { 4295, 10, -4 }, { 3851, 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 "0431153E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1040048, 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 { 50749, 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 { "10 15 18409167718638732827", "10554248 39 18335970978925469431", "10730089 173 18413671305702967441", "11315181 36 17967814968742666547", "11646440 116 17418380220069779027", "11719270 70 18131348575294311518", "12236239 1 18260828207184191586", "12596602 18 17240488031021340457", "13167372 99 18186519878052262972", "13533116 47 17988923319842916514", "13785724 45 17758952628715405010", "14251764 18 18186518817479768022", "14849402 71 17241337987727373604", "15183329 4 18410300206883060436", "15348495 7 14924521834977128389", "15419008 145 18114451268141054672", "15419008 47 17275380997642079736", "15461852 350 17845933034455065918", "18336668 15 18186523207264263165", "18608769 82 18272090556691592635", "19611394 137 17970924469220106763", "20281389 69 18335417967520855152", "21033648 29 17845353596987014442", "21150785 3 15554445206188175637", "22224240 67 15502374547499736296", "23035841 295 9511461130474010601", "23536379 177 18114179730926687818", "23559900 14 13254499990289212014", "23569914 152 15475662745569175925", "23569943 247 16082473476605885642", "246663 6 13912319063294017858", "2838139 119 18411132550407824941", "3004659 81 18339646642434679694", "3009799 131 16845573119167280042", "34797466 226 17489314121650900372", "3545911 37 17918274259880948611", "397830 11 14057584434088651093", "4073 2 18041003981251700562", "4325135 7 18333731312641937765", "4340502 62 17313103047041997066", "5104073 3 13335555931474780157", "54446538 1 18260550034636807717", "59755656 215 17703792504832878631", "59755656 520 17313382361845388635", "6669772 16 17060627671985937463" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46812, 10, -2 }, { 2037, 10, -2 }, { 17, 10, -1 }, { 99, 10, -2 }, { 83, 10, -2 }, { 16, 10, -2 }, { 18, 10, -2 }, { 587, 10, -2 }, { -167, 10, -2 }, { 207, 10, -2 }, { 19, 10, -2 }, { -141, 10, -2 }, { 13, 10, -2 }, { -88, 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 { 1026674, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2513, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 9, 6, 4, 11, 7, 2, 10, 3, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.54", "16 -0.15", "17 0.12", "18 0.16", "19 0.1", "2 -0.55", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.37", "31 0.15", "32 0.15", "36 0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.9", "40 0.15", "41 0.4", "42 0.4", "5 -0.9", "7 0.31", "8 0.09", "9 0.1" } }, { 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 { 4, 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 { "10", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "6 17 19 20 22 23 24 rings", "6 3 7 9 14 16 18 rings", "6 6 8 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 5 } } }