PC-Compounds ::= { { id { id cid 49795515 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 9, 12, 14, 25, 30, 27, 30, 31, 14, 19, 39, 12, 18, 23, 31, 48, 10, 13, 14, 11, 33, 34, 12, 15, 35, 36, 37, 16, 17, 20, 21, 18, 38, 40, 22, 24, 23, 41, 26, 42, 25, 43, 28, 29, 44, 27, 28, 45, 29, 46, 47, 49, 50, 32, 51, 52, 53 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 13, below 14, 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, 51, 52, 53 }, conformers { { x { { 407, 10, -3 }, { 25176, 10, -4 }, { 63849, 10, -4 }, { 67878, 10, -4 }, { -5277, 10, -3 }, { 23519, 10, -4 }, { -16009, 10, -4 }, { -41298, 10, -4 }, { 7068, 10, -4 }, { -4564, 10, -4 }, { -14877, 10, -4 }, { -9435, 10, -4 }, { 9917, 10, -4 }, { 19658, 10, -4 }, { -28243, 10, -4 }, { -34583, 10, -4 }, { -35612, 10, -4 }, { -29124, 10, -4 }, { 34799, 10, -4 }, { -34879, 10, -4 }, { -40404, 10, -4 }, { 43501, 10, -4 }, { -40998, 10, -4 }, { 37147, 10, -4 }, { 54365, 10, -4 }, { -46524, 10, -4 }, { 56664, 10, -4 }, { -4682, 10, -3 }, { 48227, 10, -4 }, { 7238, 10, -3 }, { -46932, 10, -4 }, { -45144, 10, -4 }, { -7571, 10, -4 }, { -2389, 10, -4 }, { 11779, 10, -4 }, { 18632, 10, -4 }, { 1491, 10, -4 }, { -4618, 10, -3 }, { 17684, 10, -4 }, { -34561, 10, -4 }, { -30337, 10, -4 }, { -40255, 10, -4 }, { 42392, 10, -4 }, { 30347, 10, -4 }, { -51051, 10, -4 }, { -51731, 10, -4 }, { 50073, 10, -4 }, { -36838, 10, -4 }, { 82477, 10, -4 }, { 72787, 10, -4 }, { -49368, 10, -4 }, { -5028, 10, -3 }, { -34499, 10, -4 } }, y { { -33568, 10, -4 }, { -21119, 10, -4 }, { 7666, 10, -4 }, { 26194, 10, -4 }, { 44358, 10, -4 }, { -5373, 10, -4 }, { -41718, 10, -4 }, { 28487, 10, -4 }, { -22513, 10, -4 }, { -12407, 10, -4 }, { -20554, 10, -4 }, { -32242, 10, -4 }, { -28058, 10, -4 }, { -16394, 10, -4 }, { -18009, 10, -4 }, { -5922, 10, -4 }, { -27518, 10, -4 }, { -39041, 10, -4 }, { 2924, 10, -4 }, { 5449, 10, -4 }, { -5634, 10, -4 }, { 299, 10, -4 }, { 17109, 10, -4 }, { 13735, 10, -4 }, { 8657, 10, -4 }, { 6028, 10, -4 }, { 19238, 10, -4 }, { 17398, 10, -4 }, { 22044, 10, -4 }, { 18806, 10, -4 }, { 40989, 10, -4 }, { 50688, 10, -4 }, { -9356, 10, -4 }, { -349, 10, -3 }, { -2023, 10, -3 }, { -34714, 10, -4 }, { -34108, 10, -4 }, { -26136, 10, -4 }, { -2668, 10, -4 }, { -46638, 10, -4 }, { 525, 10, -3 }, { -14407, 10, -4 }, { -7779, 10, -4 }, { 15742, 10, -4 }, { 6242, 10, -4 }, { 2604, 10, -3 }, { 3039, 10, -3 }, { 27479, 10, -4 }, { 15025, 10, -4 }, { 25609, 10, -4 }, { 60407, 10, -4 }, { 4692, 10, -3 }, { 51936, 10, -4 } }, z { { 231, 10, -3 }, { 8755, 10, -4 }, { 15297, 10, -4 }, { 421, 10, -4 }, { -3757, 10, -4 }, { -8652, 10, -4 }, { 1203, 10, -3 }, { 9371, 10, -4 }, { -6567, 10, -4 }, { -6399, 10, -4 }, { 327, 10, -4 }, { 5148, 10, -4 }, { -20504, 10, -4 }, { -113, 10, -3 }, { 2589, 10, -4 }, { -2172, 10, -4 }, { 9628, 10, -4 }, { 14078, 10, -4 }, { -6608, 10, -4 }, { 59, 10, -2 }, { -14846, 10, -4 }, { 4, 10, -1 }, { 1301, 10, -4 }, { -15285, 10, -4 }, { 5588, 10, -4 }, { -19444, 10, -4 }, { -2906, 10, -4 }, { -11371, 10, -4 }, { -13456, 10, -4 }, { 11958, 10, -4 }, { 6492, 10, -4 }, { 17902, 10, -4 }, { -16471, 10, -4 }, { -415, 10, -4 }, { -27924, 10, -4 }, { -20356, 10, -4 }, { -24049, 10, -4 }, { 11713, 10, -4 }, { -16533, 10, -4 }, { 19605, 10, -4 }, { 1579, 10, -3 }, { -2127, 10, -3 }, { 1107, 10, -3 }, { -23532, 10, -4 }, { -29315, 10, -4 }, { -15619, 10, -4 }, { -20123, 10, -4 }, { 18466, 10, -4 }, { 9984, 10, -4 }, { 20543, 10, -4 }, { 15203, 10, -4 }, { 2679, 10, -3 }, { 20082, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D1BB00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 108101, 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 { 56092, 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 { "100830 2 18334586749921756804", "10439779 11 18410007750065714728", "10675989 125 17836088870855804449", "10937287 8 18265903462732316131", "11059845 2 18335128792384974040", "11135609 187 18262789676342499229", "11135609 201 18412829067058687921", "11135609 99 10374504061652673236", "11227688 84 11238561982181826229", "11297750 10 17105652949050678571", "11477941 20 17842827000264544119", "11479125 193 18053398604265251113", "11720765 8 17338732461201082542", "12107183 9 18115294593517088610", "12422481 6 17603856802695381302", "12988421 55 18186792557152021479", "131258 38 11967108252476428665", "13947947 63 18196920094315957280", "13965767 371 17678181499120428495", "14251764 75 18055080865613884249", "14347329 18 18341888610972922104", "14466204 15 18262797501339713292", "14849402 71 17903641783013633491", "14950920 106 15792014531955086860", "15119646 57 17346048788018962017", "15142526 21 18047482128132341531", "15326921 28 18270951453754277354", "15484559 13 15181852391314545050", "15513586 35 17547300354939404192", "16112460 7 18265613186845694644", "16708801 149 18340760520517512448", "16728433 281 18266761202500007396", "16992779 147 17763480413340055617", "17852330 28 13696409046399170681", "19246450 95 17464503457761645056", "19304671 126 17488191374282305493", "19309040 13 17917151564157099965", "20691028 202 18337398127933521605", "22956985 138 16241259869238983627", "23522609 53 17386583474368253068", "23559900 14 18337959974460617470", "23569943 247 16227979641965714602", "24771293 8 18198642085040527259", "2748736 6 18339070519500206228", "2838139 119 18201431489503115950", "3117164 225 18113607981245244706", "312425 83 17631455557948823047", "3525247 154 17774999128939024888", "376196 1 18269278967308506575", "4144715 1 18261964041625476210", "44280116 191 17478073574068874880", "5104073 3 17967809457883583490", "5372103 7 17606088777124697325", "57527585 21 18343857827982738623", "5951187 136 17697325018883180853", "6036956 94 18264775543964972237", "6058803 2 17982430626529705039", "6371009 1 18335415820163970725", "7288768 16 18188218606959384283", "9849439 229 18265901263656611905", "9961470 85 18266464204555712464", "9981440 41 18335139816981252947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61426, 10, -2 }, { 163, 10, -1 }, { 638, 10, -2 }, { 163, 10, -2 }, { 2348, 10, -2 }, { 301, 10, -2 }, { -32, 10, -2 }, { 2098, 10, -2 }, { 243, 10, -2 }, { -1009, 10, -2 }, { 288, 10, -2 }, { -42, 10, -2 }, { 11, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1372794, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3242, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 6, 64, 61, 111, 59, 95, 118, 94, 92, 47, 103, 55, 69, 99, 78, 76, 53, 58, 33, 72, 100, 65, 98, 70, 30, 110, 41, 52, 84, 114, 75, 93, 62, 25, 107, 29, 34, 71, 80, 91, 56, 68, 113, 60, 97, 63, 85, 88, 39, 82, 109, 77, 36, 66, 7, 67, 102, 20, 48, 108, 81, 54, 74, 2, 79, 50, 104, 117, 1, 44, 119, 116, 96, 87, 10, 57, 23, 101, 38, 42, 73, 5, 83, 112, 40, 9, 89, 86, 21, 37, 45, 35, 28, 43, 4, 12, 90, 46, 8, 27, 32, 106, 16, 105, 22, 18, 11, 14, 13, 115, 51, 26, 49, 31, 15, 19, 17, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.36", "10 0.14", "11 -0.14", "12 0.39", "14 0.57", "17 -0.15", "18 0.16", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.56", "31 0.57", "32 0.06", "38 0.15", "39 0.37", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "5 -0.57", "6 -0.55", "7 -0.62", "8 -0.55", "9 0.34" } }, { 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 { 72, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 1 9 10 11 12 rings", "5 3 4 25 27 30 rings", "6 16 20 21 23 26 28 rings", "6 19 22 24 25 27 29 rings", "6 7 11 12 15 17 18 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }