PC-Compounds ::= { { id { id cid 5126877 }, 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 { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 12, 19, 7, 8, 28, 29, 28, 13, 19, 7, 10, 11, 30, 31, 15, 16, 17, 18, 22, 20, 32, 21, 33, 13, 24, 25, 20, 21, 28, 17, 34, 18, 35, 36, 37, 23, 38, 39, 23, 40, 41, 26, 42, 27, 43, 27, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 22, ltop 9, lbottom 40, right 23, rtop 19, rbottom 41, parity any, type planar } }, 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 { { 64151, 10, -4 }, { -24265, 10, -4 }, { -92912, 10, -4 }, { -94221, 10, -4 }, { 60696, 10, -4 }, { -46528, 10, -4 }, { -31945, 10, -4 }, { -10734, 10, -4 }, { 16807, 10, -4 }, { -52891, 10, -4 }, { -53545, 10, -4 }, { 78253, 10, -4 }, { 74391, 10, -4 }, { -73549, 10, -4 }, { -2641, 10, -4 }, { -4958, 10, -4 }, { 11229, 10, -4 }, { 8912, 10, -4 }, { 54393, 10, -4 }, { -66446, 10, -4 }, { -67099, 10, -4 }, { 31468, 10, -4 }, { 40363, 10, -4 }, { 9176, 10, -3 }, { 84423, 10, -4 }, { 101488, 10, -4 }, { 97889, 10, -4 }, { -87687, 10, -4 }, { -106801, 10, -4 }, { -29535, 10, -4 }, { -30087, 10, -4 }, { -4745, 10, -3 }, { -48613, 10, -4 }, { -7094, 10, -4 }, { -10606, 10, -4 }, { 17093, 10, -4 }, { 13277, 10, -4 }, { -71278, 10, -4 }, { -72222, 10, -4 }, { 35073, 10, -4 }, { 36708, 10, -4 }, { 94644, 10, -4 }, { 81724, 10, -4 }, { 112002, 10, -4 }, { 105595, 10, -4 }, { -109446, 10, -4 }, { -112878, 10, -4 }, { -108662, 10, -4 } }, y { { -18601, 10, -4 }, { -1962, 10, -4 }, { -732, 10, -4 }, { -8908, 10, -4 }, { 6925, 10, -4 }, { 5848, 10, -4 }, { 9281, 10, -4 }, { -522, 10, -4 }, { 2401, 10, -4 }, { 182, 10, -4 }, { 8349, 10, -4 }, { -8684, 10, -4 }, { 4735, 10, -4 }, { -541, 10, -4 }, { -1113, 10, -3 }, { 11558, 10, -4 }, { -9658, 10, -4 }, { 13031, 10, -4 }, { -4578, 10, -4 }, { -3021, 10, -4 }, { 5144, 10, -4 }, { 3959, 10, -4 }, { -6264, 10, -4 }, { -12504, 10, -4 }, { 14662, 10, -4 }, { -2483, 10, -4 }, { 1093, 10, -3 }, { -3863, 10, -4 }, { -3555, 10, -4 }, { 11928, 10, -4 }, { 17969, 10, -4 }, { -1818, 10, -4 }, { 12749, 10, -4 }, { -20544, 10, -4 }, { 20208, 10, -4 }, { -18099, 10, -4 }, { 22493, 10, -4 }, { -7446, 10, -4 }, { 725, 10, -3 }, { 14228, 10, -4 }, { -1649, 10, -3 }, { -22956, 10, -4 }, { 2517, 10, -3 }, { -5224, 10, -4 }, { 18586, 10, -4 }, { -523, 10, -4 }, { 2156, 10, -4 }, { -14282, 10, -4 } }, z { { -281, 10, -4 }, { 5, 10, -3 }, { 11166, 10, -4 }, { -10313, 10, -4 }, { 1016, 10, -4 }, { -3394, 10, -4 }, { -4215, 10, -4 }, { 208, 10, -4 }, { 524, 10, -4 }, { -14383, 10, -4 }, { 8345, 10, -4 }, { 22, 10, -4 }, { 732, 10, -4 }, { -1878, 10, -4 }, { 4273, 10, -4 }, { -3698, 10, -4 }, { 4433, 10, -4 }, { -3539, 10, -4 }, { 533, 10, -4 }, { -13622, 10, -4 }, { 9107, 10, -4 }, { 685, 10, -4 }, { 625, 10, -4 }, { -343, 10, -4 }, { 1089, 10, -4 }, { 24, 10, -4 }, { 73, 10, -3 }, { -1085, 10, -4 }, { 13189, 10, -4 }, { -14596, 10, -4 }, { 2242, 10, -4 }, { -23572, 10, -4 }, { 16969, 10, -4 }, { 7377, 10, -4 }, { -6997, 10, -4 }, { 791, 10, -3 }, { -6628, 10, -4 }, { -22293, 10, -4 }, { 18453, 10, -4 }, { 709, 10, -4 }, { 258, 10, -4 }, { -894, 10, -4 }, { 1641, 10, -4 }, { -248, 10, -4 }, { 1006, 10, -4 }, { 23353, 10, -4 }, { 6108, 10, -4 }, { 12109, 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 "004E3ADD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 887444, 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 { 35595, 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 { "10076449 9 18187082845138119837", "10162869 55 14345796054487179522", "10299344 5 17989485217233217356", "11315181 36 18272651247544470097", "11409948 35 12031524159772389068", "12089408 11 17775282768076987205", "12522641 33 17775286053833094566", "12664476 115 15626222399640116105", "14118638 360 16878216455913687448", "14150022 121 16773523170161330889", "14251764 18 18130786755106484652", "14251764 46 18260548926524266985", "14344974 52 15430044287510507316", "14937079 2 18113620118786075612", "15061470 23 18131349700353963233", "15065858 18 17603580824596359396", "15131766 46 14637156839624050406", "15247644 1 17458348537424476099", "15328684 2 17345195498129158202", "15510794 2 17313104133657926474", "15840311 113 17312827113179480676", "15849732 13 17603304851968835326", "16120349 18 18408322216410599404", "16728433 110 18113337535601910989", "18335252 98 18335701616172796430", "21150785 3 18410853265405154798", "21267235 1 18333450933219601629", "21362267 2 17895463843349816652", "21362267 20 18409447020632355371", "21362267 313 18191581956967349176", "21772524 286 17201934630493444513", "21792961 116 17240483589940831377", "232437 2 18342739611487427694", "249057 3 16443069417077297910", "3092352 35 17704071798135177246", "335352 9 18333733529029529446", "335507 130 18341894090850226732", "33684 2 18410855460128161792", "395649 100 18337388344430849911", "4874694 18 14851604379843684801", "59520757 100 16226341404042621914", "59521270 166 15140955155236133051", "6081469 158 12031791358118804874", "636775 8 14996575014985870025", "6691757 9 16845298271922005175", "67123 10 18413388739445627086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57807, 10, -2 }, { 4193, 10, -2 }, { 13, 10, -1 }, { 96, 10, -2 }, { 761, 10, -2 }, { 8, 10, -2 }, { -6, 10, -2 }, { 401, 10, -2 }, { 389, 10, -2 }, { -229, 10, -2 }, { -1, 10, -2 }, { 241, 10, -2 }, { 4, 10, -2 }, { -6, 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 { 1255552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 317, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 134, 100, 142, 118, 64, 39, 115, 80, 47, 123, 55, 138, 136, 132, 78, 88, 82, 91, 65, 141, 95, 86, 139, 113, 58, 105, 75, 69, 53, 93, 17, 79, 151, 87, 102, 66, 125, 33, 112, 22, 154, 34, 21, 81, 94, 83, 117, 89, 70, 148, 51, 62, 152, 145, 96, 12, 128, 45, 103, 4, 84, 135, 109, 49, 106, 23, 72, 120, 7, 146, 110, 61, 36, 41, 107, 13, 71, 31, 124, 143, 29, 38, 104, 90, 16, 76, 155, 37, 14, 126, 77, 27, 153, 15, 8, 50, 28, 54, 99, 122, 57, 133, 149, 18, 30, 147, 129, 92, 52, 85, 97, 46, 127, 73, 116, 74, 56, 20, 111, 42, 3, 60, 19, 35, 63, 10, 98, 131, 48, 24, 9, 59, 137, 6, 68, 44, 114, 119, 5, 144, 40, 130, 43, 11, 101, 67, 121, 140, 150, 32, 108, 25, 26, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.04", "13 0.23", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.33", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.18", "23 -0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.63", "29 0.28", "3 -0.43", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.14", "7 0.42", "8 0.08", "9 0.03" } }, { 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 { 7, 10, 0 } }, { 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 12 13 19 rings", "6 12 13 24 25 26 27 rings", "6 6 10 11 14 20 21 rings", "6 8 9 15 16 17 18 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }