PC-Compounds ::= { { id { id cid 3240101 }, 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, 67 }, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 35 }, aid2 { 22, 16, 21, 33, 35, 16, 17, 18, 15, 21, 22, 19, 20, 23, 22, 25, 56, 11, 12, 15, 36, 13, 14, 16, 37, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 46, 47, 19, 48, 49, 20, 50, 51, 52, 53, 54, 55, 24, 26, 27, 25, 28, 29, 30, 57, 31, 58, 32, 59, 34, 60, 33, 61, 33, 62, 34, 63, 64, 65, 66, 67 }, order { double, 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, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 64728, 10, -4 }, { -9328, 10, -4 }, { 39384, 10, -4 }, { -96318, 10, -4 }, { -22174, 10, -4 }, { 50611, 10, -4 }, { -47394, 10, -4 }, { 69353, 10, -4 }, { 30016, 10, -4 }, { 832, 10, -4 }, { 21831, 10, -4 }, { 21251, 10, -4 }, { 9507, 10, -4 }, { 8918, 10, -4 }, { 42, 10, -1 }, { -10589, 10, -4 }, { -23689, 10, -4 }, { -33736, 10, -4 }, { -34719, 10, -4 }, { -46907, 10, -4 }, { 48373, 10, -4 }, { 61277, 10, -4 }, { -59599, 10, -4 }, { 57462, 10, -4 }, { 67709, 10, -4 }, { -71188, 10, -4 }, { -60924, 10, -4 }, { 55857, 10, -4 }, { 76427, 10, -4 }, { -83412, 10, -4 }, { -73148, 10, -4 }, { 64559, 10, -4 }, { -84392, 10, -4 }, { 74833, 10, -4 }, { -107409, 10, -4 }, { 33583, 10, -4 }, { -2864, 10, -4 }, { 18566, 10, -4 }, { 27697, 10, -4 }, { 18055, 10, -4 }, { 27064, 10, -4 }, { 12751, 10, -4 }, { 3846, 10, -4 }, { 2662, 10, -4 }, { 12248, 10, -4 }, { 4738, 10, -3 }, { 38401, 10, -4 }, { -26065, 10, -4 }, { -14372, 10, -4 }, { -32818, 10, -4 }, { -33434, 10, -4 }, { -31905, 10, -4 }, { -35654, 10, -4 }, { -47976, 10, -4 }, { -551, 10, -2 }, { 76953, 10, -4 }, { -70759, 10, -4 }, { -52408, 10, -4 }, { 4793, 10, -3 }, { 84469, 10, -4 }, { -91736, 10, -4 }, { -73861, 10, -4 }, { 63324, 10, -4 }, { 81592, 10, -4 }, { -109903, 10, -4 }, { -116062, 10, -4 }, { -105784, 10, -4 } }, y { { 26878, 10, -4 }, { 33441, 10, -4 }, { -13545, 10, -4 }, { -23743, 10, -4 }, { 16146, 10, -4 }, { 5391, 10, -4 }, { 2244, 10, -4 }, { 1376, 10, -4 }, { 18331, 10, -4 }, { 19876, 10, -4 }, { 5878, 10, -4 }, { 28734, 10, -4 }, { 9469, 10, -4 }, { 32314, 10, -4 }, { 14543, 10, -4 }, { 23851, 10, -4 }, { 4821, 10, -4 }, { 19352, 10, -4 }, { -4848, 10, -4 }, { 16285, 10, -4 }, { -8663, 10, -4 }, { 1052, 10, -3 }, { -4241, 10, -4 }, { -17772, 10, -4 }, { -12461, 10, -4 }, { 2819, 10, -4 }, { -18161, 10, -4 }, { -31645, 10, -4 }, { -20903, 10, -4 }, { -3673, 10, -4 }, { -24652, 10, -4 }, { -40092, 10, -4 }, { -17408, 10, -4 }, { -34731, 10, -4 }, { -15733, 10, -4 }, { 22817, 10, -4 }, { 15776, 10, -4 }, { 636, 10, -4 }, { -1074, 10, -4 }, { 24886, 10, -4 }, { 37832, 10, -4 }, { 13379, 10, -4 }, { 36, 10, -3 }, { 39356, 10, -4 }, { 37632, 10, -4 }, { 23469, 10, -4 }, { 977, 10, -3 }, { 9058, 10, -4 }, { -772, 10, -4 }, { 13356, 10, -4 }, { 29889, 10, -4 }, { -9804, 10, -4 }, { -12546, 10, -4 }, { 22717, 10, -4 }, { 18582, 10, -4 }, { 4897, 10, -4 }, { 13513, 10, -4 }, { -24108, 10, -4 }, { -36061, 10, -4 }, { -16836, 10, -4 }, { 2547, 10, -4 }, { -35347, 10, -4 }, { -50863, 10, -4 }, { -41323, 10, -4 }, { -8196, 10, -4 }, { -22388, 10, -4 }, { -11324, 10, -4 } }, z { { -2016, 10, -4 }, { -14891, 10, -4 }, { 16472, 10, -4 }, { 3682, 10, -4 }, { -6183, 10, -4 }, { 8291, 10, -4 }, { -3246, 10, -4 }, { -6224, 10, -4 }, { 6457, 10, -4 }, { 1599, 10, -4 }, { 2794, 10, -4 }, { 13562, 10, -4 }, { -548, 10, -3 }, { 5296, 10, -4 }, { 15141, 10, -4 }, { -7239, 10, -4 }, { 298, 10, -3 }, { -14512, 10, -4 }, { -1331, 10, -4 }, { -7419, 10, -4 }, { 9657, 10, -4 }, { 221, 10, -4 }, { -1521, 10, -4 }, { 242, 10, -3 }, { -5319, 10, -4 }, { 2484, 10, -4 }, { -3695, 10, -4 }, { 3287, 10, -4 }, { -12244, 10, -4 }, { 4217, 10, -4 }, { -1964, 10, -4 }, { -3626, 10, -4 }, { 1994, 10, -4 }, { -11379, 10, -4 }, { 7737, 10, -4 }, { -2908, 10, -4 }, { 11059, 10, -4 }, { 11855, 10, -4 }, { -3281, 10, -4 }, { 2333, 10, -3 }, { 15486, 10, -4 }, { -15221, 10, -4 }, { -7692, 10, -4 }, { 1092, 10, -3 }, { -3715, 10, -4 }, { 18471, 10, -4 }, { 2435, 10, -3 }, { 12817, 10, -4 }, { 3955, 10, -4 }, { -23653, 10, -4 }, { -17482, 10, -4 }, { -10704, 10, -4 }, { 6426, 10, -4 }, { 14, 10, -2 }, { -14341, 10, -4 }, { -11978, 10, -4 }, { 443, 10, -3 }, { -6922, 10, -4 }, { 9263, 10, -4 }, { -18321, 10, -4 }, { 733, 10, -3 }, { -374, 10, -3 }, { -2962, 10, -4 }, { -16748, 10, -4 }, { 191, 10, -4 }, { 8587, 10, -4 }, { 17631, 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 "003170A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 115599, 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 { 55849, 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 { "10209105 3 18336542734389735967", "10258705 36 18410860936476384343", "10280341 67 11527678441017156979", "10533779 1 10953754326178913022", "10533779 47 18341901827146487203", "10740516 88 18411146809488705631", "11408170 108 18339922715118135095", "11409948 8 18200578248044882586", "11411753 3 18266438963207993940", "11607047 74 17970638616733666796", "11621639 208 18189903200429086802", "117089 54 18410858732898587618", "12013929 2 18408038508657185993", "12013929 27 18116156554962460926", "12124843 1 17969510308246443182", "12342043 65 18341039749147030712", "12522641 68 11819576809043686816", "12661589 4 18263353721464998130", "12728208 25 18272368703010516779", "13008946 119 17626930222305351520", "13248334 5 18122063375575935677", "1361 4 18410571816388392338", "13617811 41 17312820498291638372", "13782708 43 18341320132890500140", "14040221 304 12540688236916899723", "14344974 52 9439404619806974091", "15064986 96 17560806485650761149", "15347591 1 18339643339589602352", "15352257 5 18409728452125180983", "16067689 302 18341897389570037927", "1818759 1 18041001774255117027", "18335252 98 18410853279192604468", "19301679 30 17988932119618794472", "19303781 99 18124013665165259310", "19315958 150 18200026377629952544", "19841028 212 18412262826759813458", "20609170 94 10954615252747377289", "20715895 44 8862939498852144176", "20721686 146 8357954690857954194", "20737093 207 17387679520253502954", "20982279 24 18041012760871508411", "21095086 4 18340487772813496950", "21130935 74 18271804696452513609", "21267235 1 18334293202113327437", "21362857 166 17749104466452831586", "22149856 69 18273496750010688792", "22899556 105 18190745220504320546", "24204213 62 17755312502683596988", "25269216 80 16443351936437943317", "255183 451 18259705618397214389", "335507 130 18336260236894577420", "3504750 166 18272646875579051413", "3711267 37 11314573292028886583", "3862424 121 18408606933517387150", "397638 26 13039185909819062125", "439807 62 18338518543562129702", "44880168 125 17988629796876104303", "484989 97 18339361860681148310", "57676310 108 17845389786798896918", "5937810 71 11458686302740939591", "636775 8 18199191699062056318", "9831232 110 18337103450622462406" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6866, 10, -1 }, { 322, 10, -1 }, { 451, 10, -2 }, { 116, 10, -2 }, { 5152, 10, -2 }, { 128, 10, -2 }, { 3, 10, -2 }, { 331, 10, -1 }, { 79, 10, -2 }, { -676, 10, -2 }, { -57, 10, -2 }, { -88, 10, -2 }, { -31, 10, -2 }, { 282, 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 { 1465822, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3818, 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 { 1, 80, 31, 48, 74, 29, 104, 73, 129, 44, 108, 47, 91, 54, 100, 28, 96, 122, 99, 25, 41, 17, 39, 78, 58, 50, 101, 59, 77, 14, 87, 133, 124, 114, 37, 22, 13, 63, 112, 116, 55, 131, 120, 107, 38, 7, 69, 94, 53, 2, 110, 127, 75, 103, 9, 81, 35, 49, 27, 109, 32, 102, 128, 65, 19, 115, 12, 62, 79, 34, 11, 76, 66, 130, 51, 123, 97, 26, 45, 111, 52, 121, 86, 84, 60, 10, 118, 57, 64, 56, 23, 43, 119, 46, 89, 21, 8, 16, 68, 85, 6, 42, 40, 5, 24, 98, 15, 93, 92, 18, 88, 36, 72, 106, 95, 113, 3, 126, 90, 83, 82, 105, 70, 132, 30, 61, 125, 117, 67, 33, 71, 4, 20 } } } } }, 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 -0.38", "10 0.06", "15 0.3", "16 0.57", "17 0.3", "18 0.3", "19 0.37", "2 -0.57", "20 0.37", "21 0.54", "22 0.5", "23 0.1", "24 0.09", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 0.28", "4 -0.36", "5 -0.66", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.42", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.84", "8 -0.55" } }, { 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 { 84, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 8 donor", "6 23 26 27 30 31 33 rings", "6 24 25 28 29 32 34 rings", "6 5 7 17 18 19 20 rings", "6 6 8 21 22 24 25 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 35, 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 3 } } }