PC-Compound ::= { id { id cid 53393835 }, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34 }, aid2 { 23, 24, 31, 34, 32, 34, 11, 20, 24, 14, 23, 56, 8, 9, 26, 27, 10, 27, 12, 13, 35, 15, 36, 37, 16, 38, 39, 18, 19, 40, 17, 41, 42, 17, 43, 44, 45, 46, 22, 49, 50, 21, 47, 48, 23, 25, 51, 22, 54, 55, 52, 53, 26, 57, 58, 59, 60, 61, 28, 29, 30, 31, 62, 33, 63, 32, 33, 64, 65, 66 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 23, bottom 25, below 51, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 53039, 10, -4 }, { 8216, 10, -4 }, { -56875, 10, -4 }, { -76563, 10, -4 }, { 27948, 10, -4 }, { 32642, 10, -4 }, { -8352, 10, -4 }, { -16782, 10, -4 }, { -13799, 10, -4 }, { -2671, 10, -3 }, { 3594, 10, -3 }, { 31579, 10, -4 }, { 35222, 10, -4 }, { 36043, 10, -4 }, { 39546, 10, -4 }, { 4317, 10, -3 }, { 38832, 10, -4 }, { 32075, 10, -4 }, { 28056, 10, -4 }, { 35311, 10, -4 }, { 14724, 10, -4 }, { 17211, 10, -4 }, { 41553, 10, -4 }, { 14078, 10, -4 }, { 45954, 10, -4 }, { 6408, 10, -4 }, { -28164, 10, -4 }, { -4085, 10, -3 }, { -417, 10, -2 }, { -52337, 10, -4 }, { -54129, 10, -4 }, { -65371, 10, -4 }, { -64806, 10, -4 }, { -71108, 10, -4 }, { 46474, 10, -4 }, { 2097, 10, -3 }, { 32952, 10, -4 }, { 39149, 10, -4 }, { 24966, 10, -4 }, { 46805, 10, -4 }, { 35745, 10, -4 }, { 50023, 10, -4 }, { 53858, 10, -4 }, { 41902, 10, -4 }, { 45188, 10, -4 }, { 28562, 10, -4 }, { 33185, 10, -4 }, { 26692, 10, -4 }, { 34103, 10, -4 }, { 37562, 10, -4 }, { 28635, 10, -4 }, { 14403, 10, -4 }, { 11189, 10, -4 }, { 7081, 10, -4 }, { 11096, 10, -4 }, { 23143, 10, -4 }, { 5402, 10, -3 }, { 41502, 10, -4 }, { 50701, 10, -4 }, { 6966, 10, -4 }, { 10033, 10, -4 }, { -3307, 10, -3 }, { -51815, 10, -4 }, { -73688, 10, -4 }, { -76079, 10, -4 }, { -73208, 10, -4 } }, y { { -10038, 10, -4 }, { 18128, 10, -4 }, { -16429, 10, -4 }, { -4327, 10, -4 }, { 9759, 10, -4 }, { -20397, 10, -4 }, { 9611, 10, -4 }, { 2966, 10, -4 }, { 19178, 10, -4 }, { 18952, 10, -4 }, { 14677, 10, -4 }, { 8255, 10, -4 }, { 29949, 10, -4 }, { -33151, 10, -4 }, { 13724, 10, -4 }, { 35394, 10, -4 }, { 2895, 10, -3 }, { -33877, 10, -4 }, { -44544, 10, -4 }, { 2665, 10, -4 }, { -44555, 10, -4 }, { -37332, 10, -4 }, { -9767, 10, -4 }, { 12016, 10, -4 }, { 11548, 10, -4 }, { 65, 10, -2 }, { 9168, 10, -4 }, { 5928, 10, -4 }, { -4209, 10, -4 }, { 12989, 10, -4 }, { -6967, 10, -4 }, { -56, 10, -4 }, { 9995, 10, -4 }, { -14702, 10, -4 }, { 12056, 10, -4 }, { 9839, 10, -4 }, { -2585, 10, -4 }, { 34319, 10, -4 }, { 3364, 10, -3 }, { -34775, 10, -4 }, { 9416, 10, -4 }, { 106, 10, -2 }, { 33526, 10, -4 }, { 46261, 10, -4 }, { 32571, 10, -4 }, { 32013, 10, -4 }, { -54066, 10, -4 }, { -435, 10, -2 }, { -24729, 10, -4 }, { -42037, 10, -4 }, { -546, 10, -4 }, { -43487, 10, -4 }, { -28179, 10, -4 }, { -39225, 10, -4 }, { -54765, 10, -4 }, { -19043, 10, -4 }, { 14362, 10, -4 }, { 20778, 10, -4 }, { 6355, 10, -4 }, { -4412, 10, -4 }, { 10925, 10, -4 }, { -988, 10, -3 }, { 20903, 10, -4 }, { 15416, 10, -4 }, { -24163, 10, -4 }, { -12211, 10, -4 } }, z { { 501, 10, -3 }, { -3777, 10, -4 }, { -18211, 10, -4 }, { -11379, 10, -4 }, { 5072, 10, -4 }, { 8907, 10, -4 }, { 16706, 10, -4 }, { 8677, 10, -4 }, { 2435, 10, -3 }, { 21273, 10, -4 }, { -589, 10, -3 }, { -19085, 10, -4 }, { -6622, 10, -4 }, { 3098, 10, -4 }, { -30901, 10, -4 }, { -18463, 10, -4 }, { -316, 10, -2 }, { -11591, 10, -4 }, { 932, 10, -3 }, { 15581, 10, -4 }, { 186, 10, -3 }, { -11384, 10, -4 }, { 9379, 10, -4 }, { 52, 10, -2 }, { 21834, 10, -4 }, { 17127, 10, -4 }, { 11892, 10, -4 }, { 6072, 10, -4 }, { -3502, 10, -4 }, { 10056, 10, -4 }, { -8822, 10, -4 }, { -4922, 10, -4 }, { 4513, 10, -4 }, { -19779, 10, -4 }, { -4519, 10, -4 }, { -21233, 10, -4 }, { -1858, 10, -3 }, { 2642, 10, -4 }, { -7563, 10, -4 }, { 4325, 10, -4 }, { -40234, 10, -4 }, { -29992, 10, -4 }, { -16843, 10, -4 }, { -19085, 10, -4 }, { -39759, 10, -4 }, { -33942, 10, -4 }, { 7486, 10, -4 }, { 20132, 10, -4 }, { -17199, 10, -4 }, { -16462, 10, -4 }, { 2361, 10, -3 }, { -19989, 10, -4 }, { -11791, 10, -4 }, { 7632, 10, -4 }, { 287, 10, -4 }, { 12225, 10, -4 }, { 14999, 10, -4 }, { 25708, 10, -4 }, { 30241, 10, -4 }, { 17474, 10, -4 }, { 26454, 10, -4 }, { -6837, 10, -4 }, { 17499, 10, -4 }, { 7555, 10, -4 }, { -17347, 10, -4 }, { -30244, 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 "032EB9AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710727, 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 { 55979, 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 { "10622 236 18198055872789427619", "10677351 27 18201173117541229487", "11069576 57 18339928121394907078", "11135609 149 17754152220602901002", "11796584 16 17346880018698680129", "12539747 167 17466513725968643346", "13150687 139 18191043355827555524", "13533116 47 18272930475398801699", "1361 2 18410852148946254186", "13782708 43 13758089480376168437", "15001296 14 18201427078408906595", "15183329 4 18335135415061254085", "15250474 111 18272649052510460551", "15264996 154 18202287970217707655", "15705408 1 18047501962112155708", "15799311 1 18130792265766134947", "15803439 3 17977419275704597558", "16989713 51 17112137340113116182", "18365409 1 18198336446261063646", "21033648 29 14201392824377246769", "21223535 225 17169259352723867877", "21304303 282 17542231602989903284", "21599406 157 18259982700313003415", "25222932 49 17417511605788883177", "3004659 81 18340761568277789499", "3044373 193 17095245843452946615", "34797466 226 17458345260864860681", "376196 1 16953396864838611928", "4093350 32 17967532385110817749", "46194498 28 17967533449866860196", "463206 1 18130212848586626563", "474144 1 18271529706338863167", "513532 50 17632580435827619342", "5223283 242 17535175654258307413", "54076057 255 9078833060499064306", "59682541 52 18259700095395714725", "60123966 16 17240205451826733860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64634, 10, -2 }, { 1706, 10, -2 }, { 495, 10, -2 }, { 266, 10, -2 }, { 3662, 10, -2 }, { 579, 10, -2 }, { -94, 10, -2 }, { -64, 10, -2 }, { -685, 10, -2 }, { -934, 10, -2 }, { -175, 10, -2 }, { -16, 10, -1 }, { -18, 10, -1 }, { -465, 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 { 1383279, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3568, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 95, 143, 20, 45, 36, 128, 82, 76, 72, 119, 22, 127, 64, 148, 65, 31, 93, 124, 2, 147, 32, 71, 108, 67, 26, 51, 129, 120, 68, 101, 54, 40, 78, 23, 152, 91, 59, 134, 83, 16, 17, 18, 113, 21, 133, 10, 66, 14, 136, 4, 106, 150, 56, 116, 19, 62, 61, 105, 99, 24, 107, 102, 138, 75, 50, 58, 12, 137, 100, 29, 115, 80, 69, 8, 90, 34, 146, 55, 63, 131, 114, 25, 7, 44, 111, 41, 79, 70, 57, 60, 52, 35, 130, 49, 39, 140, 77, 149, 89, 47, 6, 104, 37, 98, 145, 42, 3, 103, 151, 30, 11, 28, 123, 121, 142, 97, 86, 122, 96, 46, 81, 125, 139, 135, 126, 27, 88, 53, 132, 84, 43, 74, 33, 109, 85, 13, 112, 73, 38, 87, 117, 48, 144, 5, 15, 9, 94, 110, 141, 118, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.57", "10 -0.23", "11 0.3", "14 0.3", "2 -0.57", "20 0.36", "23 0.57", "24 0.57", "26 0.32", "27 0.46", "28 0.05", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.08", "33 -0.15", "34 0.56", "4 -0.36", "5 -0.66", "56 0.37", "6 -0.73", "62 0.15", "63 0.15", "64 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 118, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 8 10 27 cation", "5 14 18 19 21 22 rings", "5 3 4 31 32 34 rings", "5 7 8 9 10 27 rings", "6 11 12 13 15 16 17 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 34, 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 2 } }