PC-Compounds ::= { { id { id cid 60551529 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 26, 19, 30, 33, 32, 34, 11, 12, 13, 15, 19, 50, 24, 26, 9, 10, 14, 35, 11, 36, 37, 12, 38, 39, 40, 41, 42, 43, 15, 16, 44, 45, 46, 47, 48, 49, 17, 18, 20, 51, 21, 52, 23, 22, 53, 22, 54, 55, 24, 56, 57, 25, 58, 27, 28, 29, 30, 59, 31, 60, 32, 32, 61, 62, 63, 64, 65, 66, 67 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 15, bottom 16, below 44, parity any, 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, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 32958, 10, -4 }, { -16873, 10, -4 }, { 30632, 10, -4 }, { 48875, 10, -4 }, { -33068, 10, -4 }, { -16511, 10, -4 }, { 14134, 10, -4 }, { -61259, 10, -4 }, { -5096, 10, -3 }, { -54202, 10, -4 }, { -39541, 10, -4 }, { -42679, 10, -4 }, { -21857, 10, -4 }, { -72084, 10, -4 }, { -27114, 10, -4 }, { -12283, 10, -4 }, { -13603, 10, -4 }, { -2169, 10, -4 }, { -12217, 10, -4 }, { -4808, 10, -4 }, { 6624, 10, -4 }, { 5306, 10, -4 }, { -987, 10, -4 }, { 11388, 10, -4 }, { 20449, 10, -4 }, { 25268, 10, -4 }, { 3134, 10, -3 }, { 28054, 10, -4 }, { 40493, 10, -4 }, { 33922, 10, -4 }, { 46359, 10, -4 }, { 43075, 10, -4 }, { 21197, 10, -4 }, { 4214, 10, -3 }, { -6609, 10, -3 }, { -55808, 10, -4 }, { -46847, 10, -4 }, { -5032, 10, -3 }, { -6138, 10, -3 }, { -43624, 10, -4 }, { -32247, 10, -4 }, { -38059, 10, -4 }, { -47374, 10, -4 }, { -16, 10, -1 }, { -6785, 10, -3 }, { -77258, 10, -4 }, { -7955, 10, -3 }, { -34064, 10, -4 }, { -32325, 10, -4 }, { -12159, 10, -4 }, { -21362, 10, -4 }, { -1056, 10, -4 }, { -5849, 10, -4 }, { 14475, 10, -4 }, { 12151, 10, -4 }, { -4725, 10, -4 }, { 1584, 10, -4 }, { 20354, 10, -4 }, { 20909, 10, -4 }, { 43273, 10, -4 }, { 53438, 10, -4 }, { 11421, 10, -4 }, { 25028, 10, -4 }, { 19755, 10, -4 }, { 47932, 10, -4 }, { 32141, 10, -4 }, { 41438, 10, -4 } }, y { { -30389, 10, -4 }, { -29132, 10, -4 }, { 24015, 10, -4 }, { 32218, 10, -4 }, { 777, 10, -3 }, { -25674, 10, -4 }, { -21969, 10, -4 }, { 15143, 10, -4 }, { 16933, 10, -4 }, { 15356, 10, -4 }, { 6828, 10, -4 }, { 5298, 10, -4 }, { -1587, 10, -4 }, { 25877, 10, -4 }, { -15945, 10, -4 }, { 2494, 10, -4 }, { -3014, 10, -4 }, { 11746, 10, -4 }, { -31537, 10, -4 }, { 727, 10, -4 }, { 15489, 10, -4 }, { 9978, 10, -4 }, { -41444, 10, -4 }, { -35138, 10, -4 }, { -4137, 10, -3 }, { -18405, 10, -4 }, { -5337, 10, -4 }, { 317, 10, -3 }, { -1219, 10, -4 }, { 15795, 10, -4 }, { 11408, 10, -4 }, { 19914, 10, -4 }, { 19046, 10, -4 }, { 42956, 10, -4 }, { 5361, 10, -4 }, { 15744, 10, -4 }, { 27111, 10, -4 }, { 2542, 10, -3 }, { 13044, 10, -4 }, { -3133, 10, -4 }, { 9003, 10, -4 }, { 6335, 10, -4 }, { -4584, 10, -4 }, { -1161, 10, -4 }, { 35907, 10, -4 }, { 25512, 10, -4 }, { 24397, 10, -4 }, { -18586, 10, -4 }, { -18035, 10, -4 }, { -28405, 10, -4 }, { -10117, 10, -4 }, { 16139, 10, -4 }, { -3535, 10, -4 }, { 2272, 10, -3 }, { 12898, 10, -4 }, { -49329, 10, -4 }, { -46121, 10, -4 }, { -51509, 10, -4 }, { -482, 10, -4 }, { -7223, 10, -4 }, { 14582, 10, -4 }, { 17237, 10, -4 }, { 10253, 10, -4 }, { 26881, 10, -4 }, { 52097, 10, -4 }, { 44376, 10, -4 }, { 41052, 10, -4 } }, z { { -9461, 10, -4 }, { 22324, 10, -4 }, { 228, 10, -2 }, { 3498, 10, -4 }, { 1284, 10, -4 }, { -634, 10, -4 }, { 6128, 10, -4 }, { 45, 10, -2 }, { 15706, 10, -4 }, { -9101, 10, -4 }, { 14437, 10, -4 }, { -9547, 10, -4 }, { 415, 10, -4 }, { 5234, 10, -4 }, { -1116, 10, -4 }, { -10648, 10, -4 }, { -23396, 10, -4 }, { -8062, 10, -4 }, { 11215, 10, -4 }, { -33556, 10, -4 }, { -18223, 10, -4 }, { -30969, 10, -4 }, { 8812, 10, -4 }, { 2996, 10, -4 }, { -5327, 10, -4 }, { 117, 10, -4 }, { 1021, 10, -4 }, { 11576, 10, -4 }, { -8664, 10, -4 }, { 12447, 10, -4 }, { -7796, 10, -4 }, { 276, 10, -3 }, { 32272, 10, -4 }, { -3043, 10, -4 }, { 5757, 10, -4 }, { 25471, 10, -4 }, { 1543, 10, -3 }, { -11159, 10, -4 }, { -17064, 10, -4 }, { 16453, 10, -4 }, { 22337, 10, -4 }, { -19403, 10, -4 }, { -8977, 10, -4 }, { 9718, 10, -4 }, { 4041, 10, -4 }, { 14878, 10, -4 }, { -264, 10, -3 }, { 6913, 10, -4 }, { -10492, 10, -4 }, { -9398, 10, -4 }, { -26007, 10, -4 }, { 1815, 10, -4 }, { -43492, 10, -4 }, { -16222, 10, -4 }, { -38879, 10, -4 }, { 2172, 10, -4 }, { 18385, 10, -4 }, { -907, 10, -3 }, { 1888, 10, -3 }, { -17271, 10, -4 }, { -15405, 10, -4 }, { 27672, 10, -4 }, { 37563, 10, -4 }, { 39785, 10, -4 }, { -1476, 10, -4 }, { 1177, 10, -4 }, { -138, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039BF16900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 945105, 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 { 50752, 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 18261684683914025102", "10816530 23 18191873533428156192", "11112241 14 18409729573702450097", "11513181 2 18125449858978786262", "12422481 6 17530963600641168924", "12522641 24 18197502831815772545", "12633257 1 18335686227183857138", "13533116 47 18269837515352348717", "13583140 156 18059571429740496517", "13726171 33 17679043701231396460", "13965767 371 17968088742326329942", "14279260 333 17988381303944594598", "14840074 17 17313668264595329732", "15297060 5 18043839609133888390", "15420108 30 17679601191812035844", "15840311 113 18267026047388863821", "19319366 153 18201997729486265456", "1979834 28 17968385554414840829", "21033648 29 18115300082348174821", "394071 54 18114465582881833125", "469060 322 16084437440875849094", "57527293 21 17458899461822414624", "653340 110 18048884283845022946", "7064713 232 18188212134021624174" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 671, 10, 0 }, { 1187, 10, -2 }, { 52, 10, -1 }, { 257, 10, -2 }, { 1704, 10, -2 }, { 315, 10, -2 }, { -65, 10, -2 }, { -1231, 10, -2 }, { 265, 10, -2 }, { -544, 10, -2 }, { 178, 10, -2 }, { -21, 10, -2 }, { -104, 10, -2 }, { 96, 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 { 1414401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3805, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 203, 172, 170, 22, 144, 65, 204, 32, 180, 134, 129, 8, 39, 160, 157, 167, 46, 88, 118, 111, 165, 11, 76, 143, 97, 198, 192, 195, 98, 34, 148, 173, 116, 5, 49, 131, 17, 135, 25, 64, 37, 152, 217, 93, 197, 16, 63, 57, 99, 10, 187, 132, 166, 73, 66, 30, 208, 74, 19, 130, 78, 207, 133, 24, 79, 213, 156, 162, 128, 115, 175, 68, 84, 193, 181, 220, 196, 59, 154, 77, 125, 149, 113, 70, 201, 86, 47, 214, 95, 200, 101, 110, 138, 92, 164, 123, 20, 6, 218, 184, 40, 104, 107, 145, 2, 194, 179, 209, 140, 219, 72, 168, 45, 169, 44, 150, 75, 206, 96, 91, 33, 38, 119, 106, 103, 210, 189, 178, 205, 71, 109, 141, 212, 26, 61, 159, 81, 36, 15, 23, 112, 183, 43, 122, 186, 202, 89, 185, 171, 215, 60, 102, 190, 136, 174, 80, 121, 3, 55, 18, 151, 90, 14, 41, 42, 105, 54, 146, 216, 176, 211, 21, 100, 31, 48, 83, 94, 199, 56, 85, 139, 27, 35, 161, 62, 114, 108, 67, 137, 124, 52, 120, 28, 9, 191, 69, 126, 155, 51, 29, 158, 182, 13, 117, 82, 153, 7, 53, 163, 58, 142, 87, 147, 177, 127, 50, 188, 4, 12 } } } } }, 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 -0.08", "11 0.27", "12 0.27", "13 0.41", "15 0.3", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.24", "24 0.05", "25 -0.11", "26 0.33", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 0.08", "33 0.28", "34 0.28", "4 -0.36", "5 -0.81", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "7 -0.57" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 24 25 26 rings", "6 16 17 18 20 21 22 rings", "6 27 28 29 30 31 32 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }