PC-Compounds ::= { { id { id cid 42936960 }, 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 }, element { s, o, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 15, 14, 17, 14, 22, 24, 29, 11, 16, 8, 9, 11, 30, 10, 14, 31, 12, 32, 33, 13, 34, 35, 13, 36, 37, 16, 18, 19, 22, 38, 39, 20, 40, 21, 41, 21, 42, 43, 23, 24, 25, 26, 27, 44, 28, 45, 28, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 30, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 14, below 31, parity any, 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 }, conformers { { x { { -29456, 10, -4 }, { 1031, 10, -3 }, { 5406, 10, -4 }, { 2678, 10, -3 }, { 49084, 10, -4 }, { -41526, 10, -4 }, { -18644, 10, -4 }, { -1211, 10, -3 }, { -21765, 10, -4 }, { -1981, 10, -3 }, { -30434, 10, -4 }, { -26221, 10, -4 }, { -25478, 10, -4 }, { 2067, 10, -4 }, { -45253, 10, -4 }, { -50125, 10, -4 }, { 24174, 10, -4 }, { -52789, 10, -4 }, { -63, 10, -1 }, { -65498, 10, -4 }, { -70557, 10, -4 }, { 3218, 10, -3 }, { 46979, 10, -4 }, { 54781, 10, -4 }, { 53002, 10, -4 }, { 68606, 10, -4 }, { 66828, 10, -4 }, { 7463, 10, -3 }, { 57838, 10, -4 }, { -11198, 10, -4 }, { -11578, 10, -4 }, { -12755, 10, -4 }, { -29415, 10, -4 }, { -28126, 10, -4 }, { -13316, 10, -4 }, { -3029, 10, -3 }, { -29112, 10, -4 }, { 27672, 10, -4 }, { 25285, 10, -4 }, { -48903, 10, -4 }, { -67048, 10, -4 }, { -71496, 10, -4 }, { -80463, 10, -4 }, { 47363, 10, -4 }, { 75308, 10, -4 }, { 71524, 10, -4 }, { 85396, 10, -4 }, { 51627, 10, -4 }, { 62871, 10, -4 }, { 64884, 10, -4 } }, y { { -15461, 10, -4 }, { 7501, 10, -4 }, { 30001, 10, -4 }, { -13501, 10, -4 }, { -25676, 10, -4 }, { 3982, 10, -4 }, { 10052, 10, -4 }, { 13936, 10, -4 }, { 22486, 10, -4 }, { 24834, 10, -4 }, { 624, 10, -4 }, { 34596, 10, -4 }, { 35588, 10, -4 }, { 18361, 10, -4 }, { -18525, 10, -4 }, { -6898, 10, -4 }, { 10288, 10, -4 }, { -30363, 10, -4 }, { -7156, 10, -4 }, { -3035, 10, -3 }, { -18908, 10, -4 }, { -2583, 10, -4 }, { -1867, 10, -4 }, { -13426, 10, -4 }, { 10577, 10, -4 }, { -12542, 10, -4 }, { 1146, 10, -3 }, { -98, 10, -4 }, { -36933, 10, -4 }, { 4357, 10, -4 }, { 5204, 10, -4 }, { 25305, 10, -4 }, { 19968, 10, -4 }, { 20283, 10, -4 }, { 29491, 10, -4 }, { 42897, 10, -4 }, { 44606, 10, -4 }, { 16892, 10, -4 }, { 14917, 10, -4 }, { -39334, 10, -4 }, { 1725, 10, -4 }, { -39411, 10, -4 }, { -19086, 10, -4 }, { 19844, 10, -4 }, { -21067, 10, -4 }, { 21146, 10, -4 }, { 604, 10, -4 }, { -45819, 10, -4 }, { -38225, 10, -4 }, { -36503, 10, -4 } }, z { { 10716, 10, -4 }, { -387, 10, -3 }, { -2031, 10, -4 }, { -3634, 10, -4 }, { -2346, 10, -4 }, { -118, 10, -3 }, { 725, 10, -3 }, { -6212, 10, -4 }, { 1594, 10, -3 }, { -13816, 10, -4 }, { 4985, 10, -4 }, { 8286, 10, -4 }, { -5044, 10, -4 }, { -3784, 10, -4 }, { 4518, 10, -4 }, { -1528, 10, -4 }, { -1665, 10, -4 }, { 4973, 10, -4 }, { -7316, 10, -4 }, { -829, 10, -4 }, { -6899, 10, -4 }, { -2006, 10, -4 }, { -299, 10, -4 }, { -532, 10, -4 }, { 1553, 10, -4 }, { 109, 10, -3 }, { 3177, 10, -4 }, { 2945, 10, -4 }, { -2443, 10, -4 }, { 13023, 10, -4 }, { -12876, 10, -4 }, { 21538, 10, -4 }, { 23387, 10, -4 }, { -19333, 10, -4 }, { -21335, 10, -4 }, { 13988, 10, -4 }, { -9887, 10, -4 }, { -967, 10, -3 }, { 8199, 10, -4 }, { 9696, 10, -4 }, { -12083, 10, -4 }, { -585, 10, -4 }, { -1136, 10, -3 }, { 1828, 10, -4 }, { 1022, 10, -4 }, { 4626, 10, -4 }, { 421, 10, -3 }, { -3985, 10, -4 }, { 72, 10, -2 }, { -10818, 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 "028F2A8000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 69442, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40686, 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 11599734991029436863", "10391435 84 18263635319982728179", "10939801 23 18270961371055361702", "11410812 94 16588287372687849020", "11497681 19 18412265043332060278", "117089 54 18270688541727206894", "12202916 173 18410572924775623031", "12760667 363 18410576202040384657", "13540713 5 18265074546782481789", "1361 4 18412263917797953374", "13631057 29 18409446990107277424", "13782708 43 18130507453293801894", "13885169 86 9511462238454948767", "14068700 675 18409166649318768621", "14118638 360 18410575064095818194", "14211702 104 18340774758307134046", "14347332 77 18409729543088968320", "14461889 52 18411129248205345418", "1454969 45 18335708299421698500", "14866123 147 18339368449224219281", "15131766 46 15695154227711789953", "15183329 4 15647046084037931791", "15188451 53 18114174238423080336", "15274700 208 16844157056609613530", "15361156 5 17897467012090963060", "15510800 12 18042129919834153179", "15728490 51 18199747106535635486", "15927050 60 17975129843223920361", "20691028 202 8935004758911512071", "21033650 10 16732968822633283261", "21130935 74 18268424643538787834", "21197605 99 18413108377652209318", "21223535 225 14923933523394637335", "21236236 1 18410293566763432912", "21703447 108 18338506551407525272", "21756936 100 9583519802744363401", "23559900 14 18338791316851365273", "23622692 118 18335423482095690349", "255183 313 18124054351322194553", "2838139 119 8862949355211154275", "3004659 81 17895187865682245361", "3383291 50 18114749338586626403", "4073 2 18336829680954341208", "437815 12 18334572499467259551", "497634 4 18409731716490717372", "50009960 94 17970894567695728434", "5104073 3 18271520876465987552", "5718773 13 18410290337095732343", "5924683 9 18410297969221066385", "5969126 39 18412256251381141381", "6138700 20 18334574677053114915", "6376802 137 18202009854062709953", "6431902 208 18410854377986781687", "6698420 124 17838901430089759577", "7970288 3 18338517551151027075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5722, 10, -1 }, { 2096, 10, -2 }, { 438, 10, -2 }, { 97, 10, -2 }, { 1742, 10, -2 }, { 37, 10, -2 }, { 11, 10, -2 }, { -1881, 10, -2 }, { -73, 10, -2 }, { -316, 10, -2 }, { -5, 10, -2 }, { -87, 10, -2 }, { 38, 10, -2 }, { 32, 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 { 1230098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 315, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 4, 24, 104, 83, 69, 101, 67, 81, 149, 71, 40, 144, 133, 39, 139, 130, 85, 148, 14, 60, 33, 63, 19, 107, 147, 143, 118, 97, 126, 58, 22, 84, 98, 122, 29, 18, 41, 127, 76, 145, 9, 113, 132, 137, 34, 62, 17, 109, 94, 156, 65, 99, 13, 37, 21, 12, 100, 93, 61, 53, 35, 125, 158, 110, 66, 154, 141, 116, 142, 30, 105, 151, 136, 135, 54, 79, 95, 74, 47, 51, 111, 134, 6, 129, 150, 146, 96, 32, 92, 128, 38, 140, 59, 117, 102, 87, 155, 25, 106, 120, 78, 115, 36, 43, 27, 49, 55, 86, 46, 52, 8, 20, 56, 160, 121, 112, 7, 70, 42, 57, 44, 89, 114, 131, 45, 1, 28, 10, 5, 72, 68, 77, 2, 73, 26, 15, 88, 31, 123, 82, 161, 90, 16, 75, 159, 11, 64, 103, 50, 119, 138, 91, 23, 153, 80, 108, 152, 48, 124, 157 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.14", "11 0.2", "12 -0.29", "13 -0.29", "14 0.66", "15 0.04", "16 0.23", "17 0.34", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.42", "23 0.09", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "6 -0.57", "7 0.18", "8 0.06", "9 0.14" } }, { 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 { 78, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 6 11 15 16 rings", "6 15 16 18 19 20 21 rings", "6 23 24 25 26 27 28 rings", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }