PC-Compounds ::= { { id { id cid 23641054 }, 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 }, element { br, cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 34, 34, 35 }, aid2 { 32, 33, 14, 16, 17, 18, 10, 13, 18, 14, 16, 20, 17, 18, 22, 11, 15, 17, 12, 14, 36, 13, 16, 37, 19, 38, 21, 39, 40, 23, 24, 25, 26, 27, 41, 42, 43, 30, 31, 28, 44, 29, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 32, 55, 32, 56, 33, 57, 34, 58, 35, 35, 59, 60 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 14, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 13, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 19, below 38, parity clockwise, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 33163, 10, -4 }, { -51618, 10, -4 }, { 5022, 10, -4 }, { 41262, 10, -4 }, { -20785, 10, -4 }, { -14582, 10, -4 }, { -2376, 10, -4 }, { 24922, 10, -4 }, { -22351, 10, -4 }, { -4562, 10, -4 }, { 8962, 10, -4 }, { 19194, 10, -4 }, { 11316, 10, -4 }, { 12224, 10, -4 }, { -8796, 10, -4 }, { 301, 10, -2 }, { -16775, 10, -4 }, { -13491, 10, -4 }, { 1665, 10, -3 }, { 32219, 10, -4 }, { -14107, 10, -4 }, { -34877, 10, -4 }, { 2613, 10, -3 }, { 12086, 10, -4 }, { 35235, 10, -4 }, { 2368, 10, -3 }, { 45365, 10, -4 }, { 31046, 10, -4 }, { 17003, 10, -4 }, { -36895, 10, -4 }, { -45086, 10, -4 }, { 26484, 10, -4 }, { -4912, 10, -3 }, { -57313, 10, -4 }, { -59329, 10, -4 }, { 10948, 10, -4 }, { 23246, 10, -4 }, { 10983, 10, -4 }, { -16588, 10, -4 }, { -352, 10, -4 }, { -7518, 10, -4 }, { -15075, 10, -4 }, { -24103, 10, -4 }, { 29776, 10, -4 }, { 5037, 10, -4 }, { 25976, 10, -4 }, { 41267, 10, -4 }, { 40755, 10, -4 }, { 14536, 10, -4 }, { 21547, 10, -4 }, { 29317, 10, -4 }, { 52369, 10, -4 }, { 43553, 10, -4 }, { 5054, 10, -3 }, { 38438, 10, -4 }, { 13419, 10, -4 }, { -29005, 10, -4 }, { -43995, 10, -4 }, { -6529, 10, -3 }, { -68913, 10, -4 } }, y { { -53165, 10, -4 }, { -34667, 10, -4 }, { 23596, 10, -4 }, { 6677, 10, -4 }, { 25573, 10, -4 }, { -16622, 10, -4 }, { 311, 10, -3 }, { 14818, 10, -4 }, { 3383, 10, -4 }, { 17135, 10, -4 }, { 21944, 10, -4 }, { 12725, 10, -4 }, { -178, 10, -4 }, { 20202, 10, -4 }, { 24182, 10, -4 }, { 11075, 10, -4 }, { 16117, 10, -4 }, { -4837, 10, -4 }, { -13126, 10, -4 }, { 13015, 10, -4 }, { 38068, 10, -4 }, { -773, 10, -4 }, { -20503, 10, -4 }, { -17688, 10, -4 }, { -1883, 10, -4 }, { 18174, 10, -4 }, { 20872, 10, -4 }, { -32442, 10, -4 }, { -29627, 10, -4 }, { -14135, 10, -4 }, { 8539, 10, -4 }, { -37003, 10, -4 }, { -18182, 10, -4 }, { 4493, 10, -4 }, { -8867, 10, -4 }, { 32463, 10, -4 }, { 1762, 10, -3 }, { -1056, 10, -4 }, { 1848, 10, -3 }, { 24818, 10, -4 }, { 43893, 10, -4 }, { 43577, 10, -4 }, { 3782, 10, -3 }, { -17032, 10, -4 }, { -12015, 10, -4 }, { -7673, 10, -4 }, { -6202, 10, -4 }, { -3486, 10, -4 }, { 12339, 10, -4 }, { 28906, 10, -4 }, { 17005, 10, -4 }, { 16886, 10, -4 }, { 31388, 10, -4 }, { 20632, 10, -4 }, { -38064, 10, -4 }, { -3299, 10, -3 }, { -21521, 10, -4 }, { 1895, 10, -3 }, { 11729, 10, -4 }, { -1188, 10, -3 } }, z { { 5611, 10, -4 }, { 14381, 10, -4 }, { 17106, 10, -4 }, { -6095, 10, -4 }, { 4037, 10, -4 }, { -14411, 10, -4 }, { -13929, 10, -4 }, { 8538, 10, -4 }, { -4203, 10, -4 }, { -11684, 10, -4 }, { -6837, 10, -4 }, { -14019, 10, -4 }, { -17838, 10, -4 }, { 7834, 10, -4 }, { -24651, 10, -4 }, { -3701, 10, -4 }, { -2629, 10, -4 }, { -1131, 10, -3 }, { -1211, 10, -3 }, { 20938, 10, -4 }, { -2182, 10, -3 }, { 1296, 10, -4 }, { -19201, 10, -4 }, { 256, 10, -4 }, { 22924, 10, -4 }, { 32568, 10, -4 }, { 20269, 10, -4 }, { -13924, 10, -4 }, { 5533, 10, -4 }, { 4757, 10, -4 }, { 3192, 10, -4 }, { -1557, 10, -4 }, { 10117, 10, -4 }, { 855, 10, -3 }, { 12013, 10, -4 }, { -9197, 10, -4 }, { -22944, 10, -4 }, { -28778, 10, -4 }, { -29882, 10, -4 }, { -31627, 10, -4 }, { -15322, 10, -4 }, { -31243, 10, -4 }, { -17382, 10, -4 }, { -28832, 10, -4 }, { 6257, 10, -4 }, { 23649, 10, -4 }, { 14887, 10, -4 }, { 32262, 10, -4 }, { 34131, 10, -4 }, { 31923, 10, -4 }, { 41931, 10, -4 }, { 1287, 10, -3 }, { 17752, 10, -4 }, { 29931, 10, -4 }, { -19569, 10, -4 }, { 15228, 10, -4 }, { 3728, 10, -4 }, { 318, 10, -4 }, { 9958, 10, -4 }, { 16162, 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 "0168BBDE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1313953, 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 { 61599, 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 { "10165383 225 18200883984442560468", "10794284 68 16964646114325942976", "11578080 2 18120090585569586804", "11796584 16 17313111903807477347", "12156800 1 15794298273889108250", "12293681 25 18115848738449371541", "12422481 6 18340470232050957458", "12633257 1 17843948463227680496", "12788726 201 17603305921384692973", "13140716 1 18125437768001794845", "14178342 30 18054786462468763799", "14725015 67 18044941165235279075", "15420108 30 17632285834882330206", "15475509 84 17843412773457911425", "15664445 248 17822869665597720285", "15775530 1 18193819471224448949", "1813 80 17749395888362777517", "18681886 176 17974869550372254125", "19315092 285 17988915687548979267", "1979834 28 18339087106874686075", "20028762 73 17908430499734456295", "20691752 17 18195514007995601804", "20739085 24 18117001198265842909", "20764821 26 17472712798080193259", "20775530 9 18266187132042098463", "21033648 29 18131356332405862777", "21421861 104 18040439862829173753", "22182313 1 18263630780434561205", "23419403 2 18126270948697087484", "23559900 14 18335428924404219231", "24893989 43 16088171416803286907", "25222932 49 16807303646400362587", "35225 105 17405654567406454210", "392239 28 17703229653921947497", "469060 322 18122316216030759077", "5104073 3 18130244687811733883", "5265222 85 18339919446452726832", "58260988 521 18411415159624920258", "6823239 73 18334868194469251131", "7288768 16 16984031478959035224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68968, 10, -2 }, { 987, 10, -2 }, { 533, 10, -2 }, { 251, 10, -2 }, { 1369, 10, -2 }, { 537, 10, -2 }, { 8, 10, -1 }, { 609, 10, -2 }, { 581, 10, -2 }, { -355, 10, -2 }, { -2, 10, -1 }, { -204, 10, -2 }, { -159, 10, -2 }, { 346, 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 { 1506181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3858, 10, -1 } } } } }, 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, 7, 3, 6, 2, 8, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.11", "10 0.36", "11 0.06", "12 0.06", "13 0.44", "14 0.57", "16 0.57", "17 0.57", "18 0.69", "19 -0.14", "2 -0.18", "20 0.3", "22 0.12", "23 -0.15", "24 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.11", "33 0.18", "34 -0.15", "35 -0.15", "4 -0.57", "44 0.15", "45 0.15", "5 -0.57", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.66", "8 -0.42", "9 -0.24" } }, { 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 { 46, 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 { "12", "1 1 hydrophobe", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "4 20 25 26 27 hydrophobe", "5 7 10 11 12 13 rings", "5 7 9 10 17 18 rings", "5 8 11 12 14 16 rings", "6 19 23 24 28 29 32 rings", "6 22 30 31 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }