PC-Compounds ::= { { id { id cid 24881407 }, 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 }, element { o, o, o, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 15, 17, 6, 58, 15, 16, 44, 7, 19, 20, 17, 52, 8, 26, 10, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 17, 42, 43, 21, 22, 19, 23, 24, 26, 25, 45, 46, 23, 47, 24, 48, 49, 50, 27, 28, 51, 29, 53, 30, 54, 31, 55, 31, 56, 57 }, order { double, double, single, 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, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -11191, 10, -4 }, { -108875, 10, -4 }, { -117185, 10, -4 }, { -3675, 10, -4 }, { 60832, 10, -4 }, { -104666, 10, -4 }, { 73622, 10, -4 }, { 73728, 10, -4 }, { -52196, 10, -4 }, { -63054, 10, -4 }, { -38319, 10, -4 }, { -76896, 10, -4 }, { -2723, 10, -3 }, { -87916, 10, -4 }, { -13202, 10, -4 }, { 1038, 10, -3 }, { -101599, 10, -4 }, { 38086, 10, -4 }, { 52412, 10, -4 }, { 57569, 10, -4 }, { 16103, 10, -4 }, { 1851, 10, -3 }, { 29956, 10, -4 }, { 32363, 10, -4 }, { 52046, 10, -4 }, { 60818, 10, -4 }, { 39518, 10, -4 }, { 59466, 10, -4 }, { 3441, 10, -3 }, { 54357, 10, -4 }, { 41829, 10, -4 }, { -54268, 10, -4 }, { -52355, 10, -4 }, { -63035, 10, -4 }, { -60865, 10, -4 }, { -3808, 10, -3 }, { -36394, 10, -4 }, { -79176, 10, -4 }, { -76837, 10, -4 }, { -28787, 10, -4 }, { -27649, 10, -4 }, { -88364, 10, -4 }, { -85692, 10, -4 }, { -7034, 10, -4 }, { 50518, 10, -4 }, { 66644, 10, -4 }, { 10481, 10, -4 }, { 14179, 10, -4 }, { 34269, 10, -4 }, { 38564, 10, -4 }, { 58333, 10, -4 }, { -99353, 10, -4 }, { 33621, 10, -4 }, { 6928, 10, -3 }, { 24652, 10, -4 }, { 60142, 10, -4 }, { 37853, 10, -4 }, { -114647, 10, -4 } }, y { { -613, 10, -4 }, { -5644, 10, -4 }, { 10914, 10, -4 }, { -15236, 10, -4 }, { -5555, 10, -4 }, { 1252, 10, -3 }, { -7735, 10, -4 }, { -17986, 10, -4 }, { -6974, 10, -4 }, { 618, 10, -4 }, { -4236, 10, -4 }, { -1869, 10, -4 }, { -1142, 10, -3 }, { 5827, 10, -4 }, { -8354, 10, -4 }, { -15008, 10, -4 }, { 351, 10, -3 }, { -14561, 10, -4 }, { -14324, 10, -4 }, { 5078, 10, -4 }, { -726, 10, -3 }, { -22534, 10, -4 }, { -7036, 10, -4 }, { -22309, 10, -4 }, { 17361, 10, -4 }, { -22137, 10, -4 }, { 22303, 10, -4 }, { 2378, 10, -3 }, { 33661, 10, -4 }, { 35139, 10, -4 }, { 4008, 10, -3 }, { -17737, 10, -4 }, { -3963, 10, -4 }, { -2506, 10, -4 }, { 11363, 10, -4 }, { -7349, 10, -4 }, { 6566, 10, -4 }, { -12598, 10, -4 }, { 1011, 10, -4 }, { -22262, 10, -4 }, { -856, 10, -3 }, { 2785, 10, -4 }, { 16567, 10, -4 }, { -21183, 10, -4 }, { 1027, 10, -4 }, { 7774, 10, -4 }, { -1192, 10, -4 }, { -28611, 10, -4 }, { -955, 10, -4 }, { -28223, 10, -4 }, { -3041, 10, -3 }, { 20783, 10, -4 }, { 17401, 10, -4 }, { 20136, 10, -4 }, { 37502, 10, -4 }, { 40148, 10, -4 }, { 48924, 10, -4 }, { 5697, 10, -4 } }, z { { 11886, 10, -4 }, { 5873, 10, -4 }, { -13885, 10, -4 }, { -4874, 10, -4 }, { -445, 10, -3 }, { -78, 10, -2 }, { -988, 10, -4 }, { 7463, 10, -4 }, { -71, 10, -3 }, { 6952, 10, -4 }, { 5168, 10, -4 }, { 888, 10, -4 }, { -2511, 10, -4 }, { 8152, 10, -4 }, { 2588, 10, -4 }, { -3233, 10, -4 }, { 2079, 10, -4 }, { -7, 10, -4 }, { 1669, 10, -4 }, { -13635, 10, -4 }, { 6856, 10, -4 }, { -11707, 10, -4 }, { 847, 10, -3 }, { -10095, 10, -4 }, { -6838, 10, -4 }, { 9194, 10, -4 }, { -10472, 10, -4 }, { 3076, 10, -4 }, { -4191, 10, -4 }, { 9358, 10, -4 }, { 5725, 10, -4 }, { -378, 10, -4 }, { -11255, 10, -4 }, { 17464, 10, -4 }, { 6756, 10, -4 }, { 15686, 10, -4 }, { 5064, 10, -4 }, { 1158, 10, -4 }, { -97, 10, -2 }, { -1921, 10, -4 }, { -13094, 10, -4 }, { 18678, 10, -4 }, { 8077, 10, -4 }, { -12421, 10, -4 }, { -20987, 10, -4 }, { -19179, 10, -4 }, { 13811, 10, -4 }, { -19611, 10, -4 }, { 16389, 10, -4 }, { -1679, 10, -3 }, { 15677, 10, -4 }, { -10293, 10, -4 }, { -18173, 10, -4 }, { 5978, 10, -4 }, { -7014, 10, -4 }, { 17065, 10, -4 }, { 10615, 10, -4 }, { -21687, 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 "017BA8FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 652598, 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 { 45671, 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 { "10162869 55 18202562865688699667", "10673678 19 18129388253461919066", "11135609 127 18272929466250389184", "11211813 74 18410291428650649081", "11966995 178 18342750623282460564", "12013929 2 17968378944423930963", "12522641 24 17822285752151403802", "12664476 115 18113335310249520084", "13617811 41 15769785653646912681", "14142895 15 18271526494520639127", "14429380 56 18341895199399954053", "15145343 6 18410014339320520409", "15840311 113 18408044026540142253", "16120349 18 18412262839944992391", "17686467 74 18186523238166985289", "20554085 129 16805040739996376769", "20812841 46 18260267447347502112", "21033648 29 17458908270757874714", "21344244 78 18263628582429514930", "21362267 2 18337940269614867589", "21792934 111 18260543420339523521", "232437 2 9799400128351251819", "335507 130 18131630059292888805", "3711267 37 17846227635801457809", "4625314 4 18409450306597905471", "4760202 170 18409724080830357317", "59520647 33 17842568348829441209", "59521099 67 18060139834936049616", "60111433 81 17416112022784180152", "9937071 3 10592043562393822333" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59545, 10, -2 }, { 3456, 10, -2 }, { 357, 10, -2 }, { 111, 10, -2 }, { 1339, 10, -1 }, { 378, 10, -2 }, { 13, 10, -2 }, { 1093, 10, -2 }, { 155, 10, -2 }, { -1004, 10, -2 }, { -9, 10, -2 }, { -21, 10, -2 }, { 7, 10, -2 }, { 49, 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 { 1248191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3352, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 64, 118, 66, 82, 77, 105, 36, 107, 32, 115, 61, 106, 72, 120, 12, 73, 57, 8, 116, 60, 33, 16, 47, 71, 80, 5, 50, 70, 76, 27, 28, 34, 101, 100, 54, 10, 43, 108, 2, 91, 39, 111, 41, 109, 90, 84, 113, 4, 99, 17, 49, 31, 53, 11, 93, 104, 92, 95, 40, 98, 102, 75, 110, 56, 89, 3, 69, 24, 67, 114, 22, 112, 7, 117, 87, 85, 96, 35, 86, 97, 51, 30, 94, 37, 74, 59, 78, 68, 83, 55, 119, 81, 25, 65, 29, 58, 38, 14, 45, 88, 48, 20, 9, 21, 79, 52, 23, 44, 18, 63, 19, 103, 46, 26, 62, 15, 13, 6 } } } } }, 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 -0.57", "13 0.06", "14 0.06", "15 0.57", "16 0.12", "17 0.57", "18 0.05", "19 -0.2", "2 -0.57", "20 0.4", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.44", "30 -0.15", "31 -0.15", "4 -0.55", "44 0.37", "47 0.15", "48 0.15", "49 0.15", "5 0.31", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "6 -0.39", "7 -0.42", "8 -0.23" } }, { 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 { 13, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 6 donor", "3 10 12 14 hydrophobe", "3 9 11 13 hydrophobe", "5 5 7 8 19 26 rings", "6 16 18 21 22 23 24 rings", "6 25 27 28 29 30 31 rings" } } }, count { heavy-atom 31, 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 9 } } }