PC-Compounds ::= { { id { id cid 40854449 }, 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 }, element { s, s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 33, 33, 33 }, aid2 { 3, 4, 9, 17, 20, 25, 16, 23, 33, 28, 32, 30, 32, 12, 15, 16, 20, 41, 20, 24, 13, 16, 34, 14, 35, 36, 15, 37, 38, 39, 40, 18, 19, 21, 42, 22, 43, 23, 44, 23, 45, 25, 26, 46, 27, 29, 28, 47, 30, 31, 48, 31, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 16, below 34, 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 }, conformers { { x { { 33034, 10, -4 }, { -19047, 10, -4 }, { 3687, 10, -3 }, { 25228, 10, -4 }, { -36, 10, -3 }, { 8261, 10, -3 }, { -85001, 10, -4 }, { -85526, 10, -4 }, { 25534, 10, -4 }, { -1078, 10, -4 }, { -24675, 10, -4 }, { 19681, 10, -4 }, { 23597, 10, -4 }, { 26304, 10, -4 }, { 32884, 10, -4 }, { 4954, 10, -4 }, { 4783, 10, -3 }, { 59238, 10, -4 }, { 48111, 10, -4 }, { -14819, 10, -4 }, { 70924, 10, -4 }, { 59798, 10, -4 }, { 71206, 10, -4 }, { -36494, 10, -4 }, { -35448, 10, -4 }, { -49026, 10, -4 }, { -60808, 10, -4 }, { -72615, 10, -4 }, { -49334, 10, -4 }, { -72915, 10, -4 }, { -61426, 10, -4 }, { -93131, 10, -4 }, { 93901, 10, -4 }, { 23381, 10, -4 }, { 32827, 10, -4 }, { 15948, 10, -4 }, { 16873, 10, -4 }, { 32661, 10, -4 }, { 31786, 10, -4 }, { 43457, 10, -4 }, { 471, 10, -3 }, { 59269, 10, -4 }, { 39391, 10, -4 }, { 79419, 10, -4 }, { 59963, 10, -4 }, { -43071, 10, -4 }, { -60998, 10, -4 }, { -40204, 10, -4 }, { -6171, 10, -3 }, { -98421, 10, -4 }, { -100521, 10, -4 }, { 102073, 10, -4 }, { 91958, 10, -4 }, { 97288, 10, -4 } }, y { { -13892, 10, -4 }, { 29354, 10, -4 }, { -27593, 10, -4 }, { -6292, 10, -4 }, { -12725, 10, -4 }, { 16556, 10, -4 }, { 8263, 10, -4 }, { -14721, 10, -4 }, { -13155, 10, -4 }, { 10506, 10, -4 }, { 4312, 10, -4 }, { -15, 10, -3 }, { 1525, 10, -4 }, { -12658, 10, -4 }, { -19027, 10, -4 }, { -1712, 10, -4 }, { -4791, 10, -4 }, { -11425, 10, -4 }, { 9014, 10, -4 }, { 13012, 10, -4 }, { -425, 10, -3 }, { 16187, 10, -4 }, { 9556, 10, -4 }, { 10959, 10, -4 }, { 24572, 10, -4 }, { 4011, 10, -4 }, { 10614, 10, -4 }, { 3516, 10, -4 }, { -9397, 10, -4 }, { -9608, 10, -4 }, { -16357, 10, -4 }, { -3347, 10, -4 }, { 9146, 10, -4 }, { 8275, 10, -4 }, { 7413, 10, -4 }, { 6488, 10, -4 }, { -17738, 10, -4 }, { -13006, 10, -4 }, { -29905, 10, -4 }, { -16455, 10, -4 }, { 18858, 10, -4 }, { -22178, 10, -4 }, { 144, 10, -2 }, { -10026, 10, -4 }, { 26937, 10, -4 }, { 3189, 10, -3 }, { 20895, 10, -4 }, { -14586, 10, -4 }, { -26692, 10, -4 }, { -6118, 10, -4 }, { -765, 10, -4 }, { 16285, 10, -4 }, { 4471, 10, -4 }, { 1907, 10, -4 } }, z { { 11419, 10, -4 }, { 1757, 10, -4 }, { 14271, 10, -4 }, { 21004, 10, -4 }, { -7263, 10, -4 }, { 571, 10, -4 }, { -3875, 10, -4 }, { 3355, 10, -4 }, { -3827, 10, -4 }, { -359, 10, -3 }, { -1321, 10, -4 }, { -8116, 10, -4 }, { -22755, 10, -4 }, { -27488, 10, -4 }, { -15364, 10, -4 }, { -6294, 10, -4 }, { 8155, 10, -4 }, { 3632, 10, -4 }, { 10131, 10, -4 }, { -1328, 10, -4 }, { 1084, 10, -4 }, { 7583, 10, -4 }, { 3058, 10, -4 }, { 131, 10, -3 }, { 3259, 10, -4 }, { 1959, 10, -4 }, { -1612, 10, -4 }, { -832, 10, -4 }, { 6179, 10, -4 }, { 3297, 10, -4 }, { 6876, 10, -4 }, { -1203, 10, -4 }, { -4032, 10, -4 }, { -2242, 10, -4 }, { -23454, 10, -4 }, { -28807, 10, -4 }, { -29827, 10, -4 }, { -3638, 10, -3 }, { -15494, 10, -4 }, { -15481, 10, -4 }, { -3167, 10, -4 }, { 2075, 10, -4 }, { 13722, 10, -4 }, { -2399, 10, -4 }, { 9154, 10, -4 }, { 5551, 10, -4 }, { -5073, 10, -4 }, { 9022, 10, -4 }, { 10137, 10, -4 }, { -10394, 10, -4 }, { 6468, 10, -4 }, { -5499, 10, -4 }, { -13745, 10, -4 }, { 3458, 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 "026F63B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 801035, 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 { 61074, 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 { "10 15 18272651255343263543", "10165383 225 17203609307382558028", "106641 1 18334856134548847236", "10939801 23 18410008849155245443", "11315181 36 18412827980859444129", "11408170 108 15357965717380119544", "12522641 126 18116716424654405237", "12596602 18 18260825947762459712", "13811026 1 18411138017964385655", "13914758 101 15864066551484336573", "14068700 686 18057891242887453573", "14150022 121 17489594416424592505", "14394314 77 18334576798983217777", "1454969 45 18343015601611384445", "14856354 85 15554441921092361645", "15183329 4 12179846074101514701", "15347591 1 18119805820431168368", "15392192 104 14764628621568990941", "15721738 202 17989486316386649968", "15728490 51 18335982047029485254", "15840311 113 18260551143650766188", "18365409 1 17968663842806308794", "19302320 297 18196637697024027064", "19315092 285 17169810203780524416", "19611394 137 18339648948330458058", "19841028 212 17385997317752061443", "20737093 133 17688873455327811788", "21223535 225 14056989478967192959", "21781055 127 12035712212088494957", "22224240 67 17385441034346784360", "24771293 8 18272658930919715993", "249057 3 14851608799602297913", "3004659 81 18113909243220190407", "3178227 256 17060331929918594306", "3383291 50 18411144658807408043", "3418910 222 18272661133763815617", "4149490 64 16805900605592556217", "4325135 7 18343864428635341156", "4461854 278 17988930010869201567", "4625314 4 18343582949326473628", "5104073 3 17915751881480410385", "563151 40 15625933266045770204", "59682541 35 18273213127244030345", "6081469 158 11746925487849112184", "6126387 218 15936403446754880445", "6523845 18 15697997431557655144", "9663363 56 13695585564857960188" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63666, 10, -2 }, { 2875, 10, -2 }, { 23, 10, -1 }, { 147, 10, -2 }, { 1914, 10, -2 }, { 53, 10, -2 }, { 64, 10, -2 }, { 103, 10, -2 }, { -345, 10, -2 }, { -21, 10, -2 }, { -23, 10, -2 }, { -209, 10, -2 }, { -75, 10, -2 }, { 75, 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 { 1373401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3541, 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, 98, 63, 116, 142, 119, 29, 18, 77, 66, 163, 143, 99, 124, 88, 146, 8, 80, 69, 154, 126, 96, 103, 39, 120, 109, 101, 58, 125, 121, 100, 34, 87, 74, 67, 115, 113, 123, 157, 153, 112, 82, 86, 68, 21, 36, 147, 44, 129, 59, 56, 139, 145, 107, 40, 162, 95, 127, 37, 25, 155, 134, 10, 94, 41, 165, 131, 27, 84, 81, 118, 164, 3, 108, 85, 64, 83, 159, 149, 62, 136, 14, 33, 140, 23, 76, 38, 150, 47, 137, 55, 15, 90, 133, 106, 42, 49, 105, 104, 45, 152, 43, 92, 17, 158, 53, 57, 71, 75, 79, 141, 24, 78, 6, 70, 20, 156, 91, 73, 111, 46, 122, 50, 52, 32, 138, 65, 16, 151, 13, 102, 60, 130, 160, 54, 9, 19, 89, 61, 148, 4, 117, 110, 135, 31, 11, 2, 128, 144, 26, 5, 93, 97, 48, 72, 161, 30, 7, 35, 28, 114, 51, 12, 132, 22 } } } } }, 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 1.45", "10 -0.49", "11 -0.57", "12 0.42", "15 0.36", "16 0.57", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.44", "21 -0.15", "22 -0.15", "23 0.08", "24 0.17", "25 -0.11", "26 0.05", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.65", "30 0.08", "31 -0.15", "32 0.56", "33 0.28", "4 -0.65", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.36", "7 -0.36", "8 -0.36", "9 -0.85" } }, { 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 { 86, 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 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 11 20 24 25 rings", "5 7 8 28 30 32 rings", "5 9 12 13 14 15 rings", "6 17 18 19 21 22 23 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }