PC-Compounds ::= { { id { id cid 6278271 }, 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 41, rbottom 19, parity opposite, 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 }, { -10607, 10, -4 }, { 17093, 10, -4 }, { 13277, 10, -4 }, { -71278, 10, -4 }, { -72221, 10, -4 }, { 35073, 10, -4 }, { 36708, 10, -4 }, { 94644, 10, -4 }, { 81724, 10, -4 }, { 112002, 10, -4 }, { 105595, 10, -4 }, { -108663, 10, -4 }, { -112879, 10, -4 }, { -109446, 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 }, { 183, 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 }, { 1275, 10, -3 }, { -20544, 10, -4 }, { 20207, 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 }, { -14281, 10, -4 }, { 2156, 10, -4 }, { -523, 10, -4 } }, z { { -281, 10, -4 }, { 5, 10, -3 }, { 11165, 10, -4 }, { -10313, 10, -4 }, { 1016, 10, -4 }, { -3394, 10, -4 }, { -4214, 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 }, { 624, 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 }, { -6998, 10, -4 }, { 791, 10, -3 }, { -6628, 10, -4 }, { -22293, 10, -4 }, { 18452, 10, -4 }, { 709, 10, -4 }, { 258, 10, -4 }, { -894, 10, -4 }, { 1641, 10, -4 }, { -248, 10, -4 }, { 1006, 10, -4 }, { 1211, 10, -3 }, { 6109, 10, -4 }, { 23353, 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 "005FCC7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 887442, 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 18186801370161402693", "10162869 55 14273738460443983314", "10299344 5 17917709098172006582", "11315181 36 18272651247533920601", "11409948 35 12103300278833593388", "12089408 11 17775282768082255445", "12522641 33 17775286049538127262", "12664476 115 15626222399634828353", "14118638 360 16878216455913687448", "14150022 121 16773523170161337385", "14251764 18 18130786755095922164", "14251764 46 18410575084668360185", "14344974 52 15430044287510507316", "14937079 2 18113620118786075612", "15061470 23 18131349700353963233", "15065858 18 17603580824596359396", "15131766 46 14637156839624043910", "15247644 1 17458065962957217219", "15328684 2 17345195498129158202", "15510794 2 17313385608634630634", "15840311 113 17312827113179487172", "15849732 13 17603304851968835326", "16120349 18 18408322216410599404", "16728433 110 18113337535601910997", "18335252 98 18335420145485778310", "21150785 3 18410853265405154798", "21267235 1 18333450933219601629", "21362267 2 17895744218825455524", "21362267 20 18409447020642904875", "21362267 313 18191581956967349176", "21772524 286 17130439986419461417", "21792961 116 17240483589935556625", "232437 2 18342739611497970710", "249057 3 16371011823155401534", "3092352 35 17704353273111881414", "335352 9 18333733529029529446", "335507 130 18342738515817301428", "33684 2 18410855460133436544", "395649 100 18337669819360074863", "4874694 18 14923943448863591657", "59520757 100 16226059929060610530", "59521270 166 15140673680259415907", "6081469 158 11959734863603041234", "636775 8 14996293540009165873", "6691757 9 16845298271916723927", "67123 10 18413388739445627094" } }, { 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, 132, 92, 84, 40, 94, 38, 115, 123, 17, 102, 100, 139, 66, 113, 56, 34, 50, 89, 76, 73, 79, 26, 59, 125, 105, 151, 118, 90, 8, 141, 154, 107, 80, 88, 70, 54, 142, 87, 82, 147, 49, 71, 46, 81, 22, 145, 93, 99, 104, 83, 12, 52, 4, 112, 95, 33, 67, 128, 48, 16, 63, 136, 152, 135, 86, 117, 21, 74, 23, 44, 109, 106, 13, 146, 37, 7, 58, 155, 103, 85, 153, 14, 62, 110, 36, 31, 51, 120, 15, 126, 18, 124, 29, 143, 138, 77, 55, 122, 98, 78, 149, 133, 30, 53, 65, 27, 91, 72, 20, 129, 45, 75, 127, 57, 96, 116, 41, 111, 64, 35, 47, 137, 114, 97, 131, 19, 39, 9, 60, 3, 10, 42, 119, 5, 28, 144, 43, 69, 130, 6, 148, 61, 11, 101, 68, 121, 140, 24, 32, 108, 150, 25, 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 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }