PC-Compounds ::= { { id { id cid 67228640 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 10, 16, 15, 17, 9, 15, 35, 15, 20, 6, 7, 9, 8, 12, 10, 27, 28, 11, 29, 30, 13, 11, 31, 14, 32, 14, 33, 34, 21, 36, 37, 18, 20, 19, 22, 23, 24, 38, 39, 40, 41, 25, 42, 26, 43, 44, 45, 46, 26, 47, 48 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -418, 10, -2 }, { 19445, 10, -4 }, { -3254, 10, -4 }, { 14977, 10, -4 }, { -2779, 10, -3 }, { -39736, 10, -4 }, { -27833, 10, -4 }, { -53222, 10, -4 }, { -15491, 10, -4 }, { -41429, 10, -4 }, { -52815, 10, -4 }, { -39156, 10, -4 }, { -15046, 10, -4 }, { -26876, 10, -4 }, { 10155, 10, -4 }, { -42115, 10, -4 }, { 31298, 10, -4 }, { 43156, 10, -4 }, { 45619, 10, -4 }, { 2854, 10, -3 }, { -42516, 10, -4 }, { 52307, 10, -4 }, { 57232, 10, -4 }, { 36043, 10, -4 }, { 63922, 10, -4 }, { 66385, 10, -4 }, { -22424, 10, -4 }, { -22567, 10, -4 }, { -5867, 10, -3 }, { -58893, 10, -4 }, { -62363, 10, -4 }, { -48322, 10, -4 }, { -5824, 10, -4 }, { -26557, 10, -4 }, { -4397, 10, -4 }, { -51013, 10, -4 }, { -33196, 10, -4 }, { 35481, 10, -4 }, { -33744, 10, -4 }, { -51331, 10, -4 }, { -42775, 10, -4 }, { 50558, 10, -4 }, { 59303, 10, -4 }, { 27095, 10, -4 }, { 33162, 10, -4 }, { 40508, 10, -4 }, { 71046, 10, -4 }, { 75426, 10, -4 } }, y { { -27607, 10, -4 }, { 97, 10, -3 }, { 6693, 10, -4 }, { 22845, 10, -4 }, { 7084, 10, -4 }, { 14413, 10, -4 }, { -7805, 10, -4 }, { 7777, 10, -4 }, { 13726, 10, -4 }, { -13994, 10, -4 }, { -6988, 10, -4 }, { 2824, 10, -3 }, { 27471, 10, -4 }, { 34726, 10, -4 }, { 10803, 10, -4 }, { -34737, 10, -4 }, { 7561, 10, -4 }, { -388, 10, -4 }, { -10974, 10, -4 }, { 2083, 10, -3 }, { -49577, 10, -4 }, { 2594, 10, -4 }, { -18579, 10, -4 }, { -14473, 10, -4 }, { -5011, 10, -4 }, { -15598, 10, -4 }, { -9857, 10, -4 }, { -12728, 10, -4 }, { 1249, 10, -3 }, { 954, 10, -3 }, { -12083, 10, -4 }, { 34027, 10, -4 }, { 3304, 10, -3 }, { 45432, 10, -4 }, { -3253, 10, -4 }, { -32029, 10, -4 }, { -32566, 10, -4 }, { 28975, 10, -4 }, { -52585, 10, -4 }, { -52076, 10, -4 }, { -55411, 10, -4 }, { 10793, 10, -4 }, { -26875, 10, -4 }, { -19253, 10, -4 }, { -5606, 10, -4 }, { -21476, 10, -4 }, { -2695, 10, -4 }, { -21522, 10, -4 } }, z { { 7007, 10, -4 }, { 1396, 10, -4 }, { 738, 10, -4 }, { -2208, 10, -4 }, { 986, 10, -4 }, { -87, 10, -4 }, { 3474, 10, -4 }, { 1203, 10, -4 }, { -285, 10, -4 }, { 4709, 10, -4 }, { 3688, 10, -4 }, { -2416, 10, -4 }, { -2591, 10, -4 }, { -3658, 10, -4 }, { -124, 10, -4 }, { -5198, 10, -4 }, { 13, 10, -3 }, { 1296, 10, -4 }, { -7445, 10, -4 }, { -2056, 10, -4 }, { -2231, 10, -4 }, { 11391, 10, -4 }, { -6091, 10, -4 }, { -18383, 10, -4 }, { 12746, 10, -4 }, { 4004, 10, -4 }, { 128, 10, -2 }, { -479, 10, -3 }, { 9474, 10, -4 }, { -8017, 10, -4 }, { 4699, 10, -4 }, { -3269, 10, -4 }, { -3641, 10, -4 }, { -5456, 10, -4 }, { 2424, 10, -4 }, { -11019, 10, -4 }, { -11197, 10, -4 }, { -3521, 10, -4 }, { 3594, 10, -4 }, { 3767, 10, -4 }, { -11477, 10, -4 }, { 1832, 10, -3 }, { -12801, 10, -4 }, { -14272, 10, -4 }, { -24129, 10, -4 }, { -25533, 10, -4 }, { 2061, 10, -3 }, { 5064, 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 "0401D3E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 71061, 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 { 35542, 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 18201424880112995792", "11135609 99 18193553369038723854", "11524674 6 17561361764808604367", "11796584 16 18339075987272577568", "12422481 6 17632023030118100718", "12760667 363 18413105061594039109", "14251751 18 18412265055763190242", "14347332 77 18335702775481578871", "14429380 30 18191586556408597395", "14844126 61 18335422374779514275", "14866123 147 18410859889326530539", "15042514 8 18410576223684019629", "15250474 111 18261108569506214994", "15348495 7 18201714063838818424", "15361156 5 18188224189709993526", "15684393 108 17241062001265250643", "15803439 3 17609177240936418101", "17492 89 18337391663812068604", "17844677 252 18336834108686269896", "17857418 61 18260828185429754320", "18927931 339 18261397732759020689", "19301676 85 17977377562925637527", "19958102 18 18191580861687541069", "21033648 29 17488158432230850824", "21133410 171 17543573942936348851", "21267235 1 18260836986192692953", "21623969 137 17632576012016312830", "23522609 53 17679893447884997084", "23559900 14 18410004464220723473", "23569914 152 12399900102586974258", "23572383 38 18201159841243157102", "249057 3 18260828155851066069", "3004659 81 18114469981312946364", "335352 9 18335701607863041053", "3383291 50 18411702059335151707", "338550 245 18408327704793144070", "3882209 13 17334744948970583062", "397830 11 18271792567544316296", "4073 2 18340768140115575328", "4214541 1 18336828593663373177", "437795 96 18272657796605706639", "44062 13 18410014325369857867", "508706 21 18341892961474294463", "5104073 3 18342460365198382920", "559249 180 18260827051785540209", "56633871 153 18267880552544001083", "59755656 215 18336543798655135789", "7970288 3 17978790439408400751", "8863177 126 18342458158091048506", "9709674 26 18189906481313640617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51337, 10, -2 }, { 1668, 10, -2 }, { 452, 10, -2 }, { 96, 10, -2 }, { 1596, 10, -2 }, { 382, 10, -2 }, { 12, 10, -2 }, { 1009, 10, -2 }, { -24, 10, -1 }, { -866, 10, -2 }, { 8, 10, -1 }, { 118, 10, -2 }, { 32, 10, -2 }, { 79, 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 { 1122155, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2779, 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, 64, 18, 68, 142, 111, 81, 40, 175, 3, 88, 48, 52, 59, 53, 110, 2, 144, 139, 49, 57, 93, 129, 42, 95, 102, 22, 101, 173, 26, 79, 158, 47, 28, 91, 127, 120, 155, 63, 31, 55, 168, 89, 117, 152, 150, 106, 23, 148, 107, 160, 162, 124, 119, 96, 87, 154, 166, 19, 14, 67, 30, 145, 20, 116, 153, 65, 171, 66, 27, 83, 17, 97, 133, 141, 8, 25, 151, 35, 165, 167, 13, 169, 172, 69, 11, 157, 121, 138, 71, 125, 118, 33, 12, 56, 9, 122, 44, 37, 15, 4, 94, 104, 92, 54, 77, 90, 16, 163, 5, 137, 84, 113, 146, 6, 85, 149, 156, 7, 50, 134, 82, 43, 164, 128, 32, 45, 72, 147, 161, 170, 10, 60, 109, 115, 39, 51, 131, 143, 140, 159, 70, 174, 41, 108, 46, 36, 76, 74, 34, 123, 29, 99, 105, 114, 130, 132, 86, 103, 80, 78, 112, 21, 24, 61, 100, 126, 58, 73, 62, 135, 75, 98, 136, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 -0.06", "11 -0.29", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.56", "16 0.28", "17 0.09", "18 0.05", "19 -0.14", "2 -0.28", "20 0.08", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "3 -0.58", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "5 -0.14", "6 -0.14", "7 0.28", "8 0.28", "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 { 54, 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 { "7", "1 1 acceptor", "1 3 donor", "3 3 4 15 cation", "5 2 4 15 17 20 rings", "6 18 19 22 23 25 26 rings", "6 5 6 7 8 10 11 rings", "6 5 6 9 12 13 14 rings" } } }, count { heavy-atom 26, 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 2 } } }