PC-Compounds ::= { { id { id cid 156422 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 39, 39, 39 }, aid2 { 14, 15, 20, 23, 28, 10, 11, 13, 6, 21, 22, 12, 21, 28, 62, 26, 28, 67, 12, 16, 17, 18, 14, 40, 41, 15, 42, 43, 19, 20, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 21, 59, 60, 61, 29, 30, 24, 27, 25, 32, 26, 33, 31, 31, 63, 34, 64, 35, 65, 66, 37, 68, 38, 69, 36, 70, 36, 71, 39, 38, 72, 73, 74, 75, 76 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 86159, 10, -4 }, { 50847, 10, -4 }, { -11154, 10, -4 }, { 7303, 10, -3 }, { -49244, 10, -4 }, { -59934, 10, -4 }, { -25238, 10, -4 }, { -2767, 10, -4 }, { -63539, 10, -4 }, { 70262, 10, -4 }, { 86773, 10, -4 }, { -54775, 10, -4 }, { 7086, 10, -3 }, { 72716, 10, -4 }, { 8883, 10, -3 }, { -63538, 10, -4 }, { -59349, 10, -4 }, { -78764, 10, -4 }, { -409, 10, -2 }, { 5602, 10, -3 }, { -37597, 10, -4 }, { -50818, 10, -4 }, { 378, 10, -2 }, { 34246, 10, -4 }, { 20589, 10, -4 }, { 10887, 10, -4 }, { 28029, 10, -4 }, { -12946, 10, -4 }, { -47453, 10, -4 }, { -55748, 10, -4 }, { 14598, 10, -4 }, { 43947, 10, -4 }, { 17035, 10, -4 }, { -49016, 10, -4 }, { -57311, 10, -4 }, { -53945, 10, -4 }, { 40236, 10, -4 }, { 26805, 10, -4 }, { -55633, 10, -4 }, { 59866, 10, -4 }, { 76751, 10, -4 }, { 93964, 10, -4 }, { 88707, 10, -4 }, { 75566, 10, -4 }, { 7541, 10, -3 }, { 71251, 10, -4 }, { 65779, 10, -4 }, { 82433, 10, -4 }, { 99225, 10, -4 }, { -70115, 10, -4 }, { -66911, 10, -4 }, { -53458, 10, -4 }, { -49124, 10, -4 }, { -59656, 10, -4 }, { -65966, 10, -4 }, { -80058, 10, -4 }, { -83004, 10, -4 }, { -84657, 10, -4 }, { -34352, 10, -4 }, { 54737, 10, -4 }, { 50589, 10, -4 }, { -25168, 10, -4 }, { 3073, 10, -3 }, { -43693, 10, -4 }, { -58376, 10, -4 }, { 7341, 10, -4 }, { -5588, 10, -4 }, { 54519, 10, -4 }, { 6758, 10, -4 }, { -46366, 10, -4 }, { -61136, 10, -4 }, { 47838, 10, -4 }, { 23933, 10, -4 }, { -46465, 10, -4 }, { -63921, 10, -4 }, { -57907, 10, -4 } }, y { { -5029, 10, -4 }, { 9487, 10, -4 }, { 20334, 10, -4 }, { 7849, 10, -4 }, { 668, 10, -4 }, { 8445, 10, -4 }, { 1628, 10, -4 }, { -1295, 10, -4 }, { 32357, 10, -4 }, { 11569, 10, -4 }, { 2797, 10, -4 }, { 20766, 10, -4 }, { 19212, 10, -4 }, { -403, 10, -4 }, { -8974, 10, -4 }, { 42469, 10, -4 }, { 40549, 10, -4 }, { 29084, 10, -4 }, { 20854, 10, -4 }, { 21216, 10, -4 }, { 7612, 10, -4 }, { -1318, 10, -3 }, { 6373, 10, -4 }, { -578, 10, -3 }, { -8548, 10, -4 }, { 917, 10, -4 }, { 15663, 10, -4 }, { 8214, 10, -4 }, { -19941, 10, -4 }, { -20258, 10, -4 }, { 1294, 10, -3 }, { -15246, 10, -4 }, { -20701, 10, -4 }, { -3378, 10, -3 }, { -34096, 10, -4 }, { -40859, 10, -4 }, { -27269, 10, -4 }, { -29991, 10, -4 }, { -55653, 10, -4 }, { 14729, 10, -4 }, { 19866, 10, -4 }, { 10739, 10, -4 }, { -581, 10, -4 }, { 17123, 10, -4 }, { 28415, 10, -4 }, { 252, 10, -3 }, { -8624, 10, -4 }, { -17479, 10, -4 }, { -12372, 10, -4 }, { 51024, 10, -4 }, { 37541, 10, -4 }, { 46359, 10, -4 }, { 44369, 10, -4 }, { 34215, 10, -4 }, { 49126, 10, -4 }, { 22567, 10, -4 }, { 23912, 10, -4 }, { 38168, 10, -4 }, { 29429, 10, -4 }, { 2961, 10, -3 }, { 23663, 10, -4 }, { -8503, 10, -4 }, { 24994, 10, -4 }, { -14596, 10, -4 }, { -15154, 10, -4 }, { 2027, 10, -3 }, { -10886, 10, -4 }, { -13492, 10, -4 }, { -23371, 10, -4 }, { -38935, 10, -4 }, { -39504, 10, -4 }, { -34507, 10, -4 }, { -39346, 10, -4 }, { -60666, 10, -4 }, { -59044, 10, -4 }, { -58808, 10, -4 } }, z { { 23302, 10, -4 }, { -16197, 10, -4 }, { -3521, 10, -4 }, { 1578, 10, -4 }, { 1542, 10, -4 }, { 3956, 10, -4 }, { -2503, 10, -4 }, { -6579, 10, -4 }, { 6374, 10, -4 }, { 15522, 10, -4 }, { 347, 10, -4 }, { 399, 10, -3 }, { -7352, 10, -4 }, { 24663, 10, -4 }, { 984, 10, -3 }, { -5643, 10, -4 }, { 191, 10, -2 }, { 8698, 10, -4 }, { 1617, 10, -4 }, { -9982, 10, -4 }, { 66, 10, -4 }, { 774, 10, -4 }, { -13628, 10, -4 }, { -7553, 10, -4 }, { -5081, 10, -4 }, { -8759, 10, -4 }, { -17216, 10, -4 }, { -4121, 10, -4 }, { -10954, 10, -4 }, { 11737, 10, -4 }, { -14786, 10, -4 }, { -3876, 10, -4 }, { 993, 10, -4 }, { -11718, 10, -4 }, { 10972, 10, -4 }, { -755, 10, -4 }, { 2151, 10, -4 }, { 4581, 10, -4 }, { -1579, 10, -4 }, { 16825, 10, -4 }, { 18619, 10, -4 }, { 274, 10, -3 }, { -9899, 10, -4 }, { -17053, 10, -4 }, { -3492, 10, -4 }, { 3511, 10, -3 }, { 22518, 10, -4 }, { 718, 10, -3 }, { 9368, 10, -4 }, { -3737, 10, -4 }, { -14835, 10, -4 }, { -7486, 10, -4 }, { 18106, 10, -4 }, { 28041, 10, -4 }, { 20755, 10, -4 }, { 17418, 10, -4 }, { 12, 10, -4 }, { 10398, 10, -4 }, { 1136, 10, -4 }, { -16918, 10, -4 }, { -776, 10, -4 }, { -3132, 10, -4 }, { -22088, 10, -4 }, { -19645, 10, -4 }, { 20972, 10, -4 }, { -18156, 10, -4 }, { -4877, 10, -4 }, { -5691, 10, -4 }, { 3254, 10, -4 }, { -20912, 10, -4 }, { 19588, 10, -4 }, { 494, 10, -3 }, { 9295, 10, -4 }, { 1681, 10, -4 }, { 4729, 10, -4 }, { -11819, 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 "0002630600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1359886, 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 { 66049, 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 { "11135926 11 18334290942311365631", "12107183 9 18119250567518330707", "12373685 5 18334850602578313415", "13782708 43 16515674555633003446", "13947934 56 18335701625147742623", "14294032 229 18271527602226770622", "15064981 113 11675149419668035715", "15250474 111 18407478864911256559", "15400415 2 18194973946392476933", "1577012 14 18113908182279236316", "20511986 3 18336828589779550909", "21130935 74 18410011057617313350", "21792965 169 10087629400512077585", "21814621 53 17560253444202826246", "23522609 53 17823726176782432876", "24771293 8 18333732429813489508", "3504750 166 18187077352006882309", "4073 2 18187660119033852129", "4093350 32 17774440470047275750", "4403749 210 18131344220054762871", "4616759 239 18131070420411379449", "4625314 4 18341050710341082030", "4874694 18 18340764854354850335", "5104073 3 18335706009491778227", "5265222 85 18341334371877879993", "68570916 9 18334577966712830884", "99344 41 18408324371734731942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76009, 10, -2 }, { 2836, 10, -2 }, { 568, 10, -2 }, { 16, 10, -1 }, { 3029, 10, -2 }, { 348, 10, -2 }, { -55, 10, -2 }, { -736, 10, -2 }, { -1186, 10, -2 }, { -1792, 10, -2 }, { -6, 10, -1 }, { 242, 10, -2 }, { -49, 10, -2 }, { -302, 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 { 1639247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4178, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 42, 41, 30, 10, 40, 21, 9, 32, 6, 35, 37, 14, 19, 43, 24, 8, 13, 31, 17, 5, 29, 44, 38, 18, 11, 20, 26, 39, 1, 27, 23, 25, 3, 15, 22, 16, 33, 34, 7, 36, 12, 4, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.56", "10 0.27", "11 0.27", "12 0.11", "13 0.27", "14 0.28", "15 0.28", "19 -0.15", "2 -0.36", "20 0.28", "21 -0.09", "22 -0.02", "23 0.08", "26 0.12", "27 -0.15", "28 0.69", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.14", "37 -0.15", "38 -0.15", "39 0.14", "4 -0.81", "5 0.59", "59 0.15", "6 -0.71", "62 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.37", "68 0.15", "69 0.15", "7 -0.49", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.55", "9 0.18" } }, { 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 { 112, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 acceptor", "1 7 donor", "1 8 donor", "4 9 16 17 18 hydrophobe", "5 5 6 12 19 21 rings", "6 1 4 10 11 14 15 rings", "6 22 29 30 34 35 36 rings", "6 23 24 25 26 27 31 rings", "6 24 25 32 33 37 38 rings" } } }, count { heavy-atom 39, 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 7 } } }