PC-Compounds ::= { { id { id cid 40195443 }, 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 }, element { s, o, o, o, 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, 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, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29 }, aid2 { 3, 4, 5, 21, 14, 12, 13, 15, 16, 19, 14, 20, 47, 26, 29, 10, 11, 14, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 17, 39, 40, 18, 41, 42, 18, 43, 44, 45, 46, 20, 22, 23, 24, 26, 25, 48, 27, 49, 28, 50, 27, 51, 52, 53, 29, 54, 55 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, 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, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 44987, 10, -4 }, { -15355, 10, -4 }, { 4709, 10, -3 }, { 51976, 10, -4 }, { 28176, 10, -4 }, { -40274, 10, -4 }, { -23043, 10, -4 }, { 54487, 10, -4 }, { 349, 10, -4 }, { 9871, 10, -4 }, { 4962, 10, -4 }, { 2428, 10, -3 }, { 19454, 10, -4 }, { -13517, 10, -4 }, { -37214, 10, -4 }, { -37124, 10, -4 }, { -29047, 10, -4 }, { -34652, 10, -4 }, { -45484, 10, -4 }, { -37121, 10, -4 }, { 48193, 10, -4 }, { -59333, 10, -4 }, { -42606, 10, -4 }, { 47172, 10, -4 }, { -64819, 10, -4 }, { 51853, 10, -4 }, { -56456, 10, -4 }, { 49805, 10, -4 }, { 5339, 10, -3 }, { 402, 10, -4 }, { 9376, 10, -4 }, { 6893, 10, -4 }, { -1464, 10, -4 }, { 3972, 10, -4 }, { 25083, 10, -4 }, { 3077, 10, -3 }, { 22423, 10, -4 }, { 20252, 10, -4 }, { -31501, 10, -4 }, { -46507, 10, -4 }, { -45328, 10, -4 }, { -28108, 10, -4 }, { -18452, 10, -4 }, { -29908, 10, -4 }, { -44141, 10, -4 }, { -27877, 10, -4 }, { -19751, 10, -4 }, { -65963, 10, -4 }, { -36864, 10, -4 }, { 44328, 10, -4 }, { -75602, 10, -4 }, { 52841, 10, -4 }, { -60744, 10, -4 }, { 49066, 10, -4 }, { 55544, 10, -4 } }, y { { -12955, 10, -4 }, { -28129, 10, -4 }, { -11586, 10, -4 }, { -23056, 10, -4 }, { -14329, 10, -4 }, { 16212, 10, -4 }, { -6078, 10, -4 }, { 15319, 10, -4 }, { -10487, 10, -4 }, { -18956, 10, -4 }, { -10116, 10, -4 }, { -14167, 10, -4 }, { -5484, 10, -4 }, { -16098, 10, -4 }, { 2533, 10, -3 }, { 22154, 10, -4 }, { 36406, 10, -4 }, { 3687, 10, -3 }, { 3559, 10, -4 }, { -7503, 10, -4 }, { 271, 10, -3 }, { 1906, 10, -4 }, { -2022, 10, -3 }, { 14486, 10, -4 }, { -1081, 10, -3 }, { 3659, 10, -4 }, { -21874, 10, -4 }, { 26678, 10, -4 }, { 26556, 10, -4 }, { -277, 10, -4 }, { -29497, 10, -4 }, { -18594, 10, -4 }, { -3427, 10, -4 }, { -20093, 10, -4 }, { -4046, 10, -4 }, { -20844, 10, -4 }, { -5969, 10, -4 }, { 4899, 10, -4 }, { 20454, 10, -4 }, { 29329, 10, -4 }, { 21032, 10, -4 }, { 17519, 10, -4 }, { 33582, 10, -4 }, { 45955, 10, -4 }, { 4237, 10, -3 }, { 41644, 10, -4 }, { 3464, 10, -4 }, { 10446, 10, -4 }, { -29288, 10, -4 }, { 1438, 10, -3 }, { -12097, 10, -4 }, { -512, 10, -3 }, { -3177, 10, -3 }, { 35984, 10, -4 }, { 35801, 10, -4 } }, z { { -8153, 10, -4 }, { 453, 10, -3 }, { -224, 10, -2 }, { -509, 10, -4 }, { -5101, 10, -4 }, { -1357, 10, -4 }, { 1648, 10, -4 }, { 18965, 10, -4 }, { 2301, 10, -4 }, { 10753, 10, -4 }, { -12278, 10, -4 }, { 9306, 10, -4 }, { -13373, 10, -4 }, { 2993, 10, -4 }, { 9638, 10, -4 }, { -14325, 10, -4 }, { 3021, 10, -4 }, { -11086, 10, -4 }, { 299, 10, -4 }, { 1791, 10, -4 }, { -678, 10, -4 }, { 472, 10, -4 }, { 3455, 10, -4 }, { -8001, 10, -4 }, { 2136, 10, -4 }, { 12652, 10, -4 }, { 3628, 10, -4 }, { -1855, 10, -4 }, { 11527, 10, -4 }, { 6355, 10, -4 }, { 7712, 10, -4 }, { 21303, 10, -4 }, { -18132, 10, -4 }, { -16762, 10, -4 }, { 13402, 10, -4 }, { 15062, 10, -4 }, { -23896, 10, -4 }, { -9993, 10, -4 }, { 17605, 10, -4 }, { 13848, 10, -4 }, { -21489, 10, -4 }, { -18484, 10, -4 }, { 2732, 10, -4 }, { 8279, 10, -4 }, { -1115, 10, -3 }, { -18218, 10, -4 }, { 361, 10, -4 }, { -68, 10, -3 }, { 4679, 10, -4 }, { -18482, 10, -4 }, { 2271, 10, -4 }, { 18954, 10, -4 }, { 4924, 10, -4 }, { -7365, 10, -4 }, { 16785, 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 "0265557300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 851671, 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 { 50765, 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 { "10670039 82 18261965054614518862", "10864689 126 17903354805930706828", "10939801 23 18047185539114235160", "11101153 10 18410574011612637261", "11135609 149 16198485122286406796", "11991303 11 17274820306852044735", "12107183 9 17394441404002787915", "12422481 6 16733533910973509038", "12596602 18 17313098700371186353", "12616971 3 14764347098435146046", "12664476 115 18343023276823710300", "12925494 130 18193269698642583181", "13402501 40 18270961353385187529", "13561361 72 18334289851738481268", "13911987 19 16845300487333500943", "14223995 32 17973996255120565516", "14251764 38 18412548686961696136", "14739800 52 18335126592744540306", "14840074 17 14979963587947895609", "15001296 14 18114746052472303273", "15419008 145 18188755186072597584", "15537594 2 13398636034894666471", "15961568 22 18337673117314417149", "16067690 210 17749383788833808720", "17844677 252 18411706456553773290", "20511986 3 17604698977273724111", "20691028 202 18126567808790588841", "21315763 129 18410292493501455362", "21315764 268 18410291397936641964", "22956985 138 16960989113182791635", "23516275 100 18193553591470168972", "23559900 14 18055917589393308606", "23569914 2 17765101268967018216", "2747138 104 18115041787420458115", "34797466 226 17988651812651635990", "3552219 110 18059870480546257595", "373842 8 18336828709543230652", "3918712 181 18260548965259016940", "4112364 45 17488162959795780858", "4144715 1 18336834100212269666", "44249763 50 17773303746300652738", "46194498 28 17988935448487260502", "469060 322 17022904536607606837", "497634 4 17846509119093393281", "5104073 3 18260266304717825699", "5223283 242 17054175578934724605", "5283173 99 18411984628721388184", "6086070 43 18197503922516373802", "653340 110 18261107418291794069" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56312, 10, -2 }, { 1718, 10, -2 }, { 403, 10, -2 }, { 137, 10, -2 }, { 227, 10, -2 }, { 344, 10, -2 }, { -21, 10, -2 }, { 327, 10, -2 }, { 161, 10, -2 }, { -215, 10, -2 }, { 11, 10, -2 }, { 171, 10, -2 }, { 28, 10, -2 }, { 219, 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 { 1189429, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3159, 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 { 4, 97, 61, 59, 117, 139, 129, 113, 3, 94, 140, 33, 119, 84, 82, 91, 122, 116, 22, 55, 35, 89, 67, 64, 95, 34, 130, 25, 125, 1, 68, 110, 79, 57, 58, 141, 133, 14, 45, 124, 41, 77, 20, 131, 28, 73, 60, 17, 29, 132, 27, 105, 111, 36, 9, 142, 16, 85, 71, 123, 74, 43, 147, 2, 39, 56, 12, 100, 134, 81, 26, 107, 118, 76, 127, 80, 120, 50, 63, 47, 30, 115, 137, 128, 75, 31, 49, 112, 101, 99, 126, 146, 104, 18, 86, 92, 114, 138, 62, 109, 72, 53, 136, 108, 143, 93, 69, 19, 11, 83, 98, 8, 15, 78, 66, 44, 144, 51, 37, 96, 88, 90, 10, 87, 13, 48, 21, 54, 103, 102, 38, 135, 145, 32, 65, 6, 106, 7, 46, 52, 5, 24, 42, 70, 40, 121, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.45", "12 0.36", "13 0.36", "14 0.57", "15 0.37", "16 0.37", "19 0.1", "2 -0.57", "20 0.12", "21 -0.01", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.65", "4 -0.65", "47 0.37", "48 0.15", "49 0.15", "5 -0.85", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.84", "7 -0.55", "8 -0.62", "9 0.06" } }, { 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 { 82, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "5 6 15 16 17 18 rings", "6 19 20 22 23 25 27 rings", "6 5 9 10 11 12 13 rings", "6 8 21 24 26 28 29 rings" } } }, count { heavy-atom 29, 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 } } }