PC-Compounds ::= { { id { id cid 11294991 }, 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 }, element { s, f, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 3, 6, 22, 29, 22, 26, 69, 27, 70, 64, 8, 9, 12, 15, 10, 13, 36, 11, 14, 37, 11, 38, 39, 40, 41, 16, 42, 43, 18, 20, 44, 17, 19, 45, 46, 47, 17, 48, 49, 50, 51, 52, 53, 54, 21, 55, 22, 56, 23, 57, 24, 25, 26, 58, 59, 27, 30, 28, 60, 28, 61, 62, 63, 31, 32, 65, 66, 33, 67, 34, 68, 35, 71, 35, 72, 73 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 9, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 11, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 8, top 20, bottom 18, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 28, bottom 24, below 60, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 5, top 28, bottom 25, below 61, parity counterclockwise, type tetrahedral }, planar { left 14, ltop 9, lbottom 17, right 19, rtop 55, rbottom 21, parity opposite, type planar }, planar { left 20, ltop 13, lbottom 56, right 22, rtop 1, rbottom 2, parity same, type planar }, planar { left 21, ltop 19, lbottom 57, right 23, rtop 24, rbottom 25, parity same, type planar } }, 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 }, conformers { { x { { 58373, 10, -4 }, { 41697, 10, -4 }, { 68329, 10, -4 }, { -9304, 10, -3 }, { -62065, 10, -4 }, { 56858, 10, -4 }, { -884, 10, -4 }, { 13044, 10, -4 }, { -7127, 10, -4 }, { 10006, 10, -4 }, { -3851, 10, -4 }, { -576, 10, -4 }, { 21403, 10, -4 }, { -2114, 10, -3 }, { -8542, 10, -4 }, { -14593, 10, -4 }, { -2184, 10, -3 }, { 24137, 10, -4 }, { -32026, 10, -4 }, { 34459, 10, -4 }, { -45274, 10, -4 }, { 4362, 10, -3 }, { -56182, 10, -4 }, { -69954, 10, -4 }, { -55703, 10, -4 }, { -80079, 10, -4 }, { -6597, 10, -3 }, { -80006, 10, -4 }, { 62516, 10, -4 }, { -47119, 10, -4 }, { 53575, 10, -4 }, { 74508, 10, -4 }, { 5681, 10, -3 }, { 77743, 10, -4 }, { 68894, 10, -4 }, { 18572, 10, -4 }, { -1406, 10, -4 }, { 9818, 10, -4 }, { 17612, 10, -4 }, { -3683, 10, -4 }, { -11068, 10, -4 }, { 606, 10, -3 }, { 3147, 10, -4 }, { 16228, 10, -4 }, { -7984, 10, -4 }, { -4538, 10, -4 }, { -19176, 10, -4 }, { -13701, 10, -4 }, { -20733, 10, -4 }, { -16927, 10, -4 }, { -31822, 10, -4 }, { 2642, 10, -3 }, { 32704, 10, -4 }, { 15746, 10, -4 }, { -3054, 10, -3 }, { 36181, 10, -4 }, { -4691, 10, -3 }, { -69883, 10, -4 }, { -73327, 10, -4 }, { -7779, 10, -3 }, { -66334, 10, -4 }, { -83869, 10, -4 }, { -86951, 10, -4 }, { 53068, 10, -4 }, { -47151, 10, -4 }, { -40196, 10, -4 }, { 44137, 10, -4 }, { 81587, 10, -4 }, { -9934, 10, -3 }, { -53291, 10, -4 }, { 49919, 10, -4 }, { 87159, 10, -4 }, { 71414, 10, -4 } }, y { { -3324, 10, -4 }, { -9547, 10, -4 }, { -13723, 10, -4 }, { 688, 10, -4 }, { 17, 10, -3 }, { 4371, 10, -4 }, { -14884, 10, -4 }, { -10343, 10, -4 }, { -1048, 10, -4 }, { 2023, 10, -4 }, { 7144, 10, -4 }, { -23105, 10, -4 }, { -20817, 10, -4 }, { -2421, 10, -4 }, { -22764, 10, -4 }, { -24433, 10, -4 }, { -10969, 10, -4 }, { -32813, 10, -4 }, { 3213, 10, -4 }, { -1483, 10, -3 }, { 1689, 10, -4 }, { -9563, 10, -4 }, { 733, 10, -3 }, { 517, 10, -3 }, { 15601, 10, -4 }, { 936, 10, -4 }, { 12328, 10, -4 }, { 10728, 10, -4 }, { 9661, 10, -4 }, { 25831, 10, -4 }, { 19955, 10, -4 }, { 8927, 10, -4 }, { 30097, 10, -4 }, { 1907, 10, -3 }, { 29654, 10, -4 }, { -6689, 10, -4 }, { 3652, 10, -4 }, { -387, 10, -4 }, { 9773, 10, -4 }, { 1789, 10, -3 }, { 5472, 10, -4 }, { -18317, 10, -4 }, { -33246, 10, -4 }, { -24421, 10, -4 }, { -17913, 10, -4 }, { -32884, 10, -4 }, { -23845, 10, -4 }, { -29229, 10, -4 }, { -31143, 10, -4 }, { -5373, 10, -4 }, { -13246, 10, -4 }, { -29902, 10, -4 }, { -3861, 10, -3 }, { -39809, 10, -4 }, { 8621, 10, -4 }, { -15084, 10, -4 }, { -4207, 10, -4 }, { -2338, 10, -4 }, { 1446, 10, -3 }, { -9213, 10, -4 }, { 20067, 10, -4 }, { 20468, 10, -4 }, { 7071, 10, -4 }, { -1279, 10, -4 }, { 31866, 10, -4 }, { 28878, 10, -4 }, { 20419, 10, -4 }, { 843, 10, -4 }, { -2002, 10, -4 }, { 1594, 10, -4 }, { 38336, 10, -4 }, { 18736, 10, -4 }, { 3755, 10, -3 } }, z { { -12887, 10, -4 }, { 7361, 10, -4 }, { -10776, 10, -4 }, { 6665, 10, -4 }, { -23349, 10, -4 }, { -26269, 10, -4 }, { 2673, 10, -4 }, { -2334, 10, -4 }, { 5745, 10, -4 }, { -11105, 10, -4 }, { -6754, 10, -4 }, { 15718, 10, -4 }, { -9547, 10, -4 }, { 11053, 10, -4 }, { -8263, 10, -4 }, { 21942, 10, -4 }, { 23544, 10, -4 }, { -442, 10, -4 }, { 5634, 10, -4 }, { -14222, 10, -4 }, { 11111, 10, -4 }, { -6, 10, -1 }, { 5686, 10, -4 }, { 11442, 10, -4 }, { -6351, 10, -4 }, { 774, 10, -4 }, { -16949, 10, -4 }, { -11018, 10, -4 }, { -1349, 10, -4 }, { -7779, 10, -4 }, { 452, 10, -4 }, { 5344, 10, -4 }, { 9468, 10, -4 }, { 14358, 10, -4 }, { 16424, 10, -4 }, { 6446, 10, -4 }, { 13924, 10, -4 }, { -21796, 10, -4 }, { -9622, 10, -4 }, { -4656, 10, -4 }, { -14826, 10, -4 }, { 23032, 10, -4 }, { 14232, 10, -4 }, { -18521, 10, -4 }, { -18061, 10, -4 }, { -9435, 10, -4 }, { -5912, 10, -4 }, { 31765, 10, -4 }, { 15813, 10, -4 }, { 31621, 10, -4 }, { 27251, 10, -4 }, { 9862, 10, -4 }, { -4112, 10, -4 }, { -484, 10, -4 }, { -3597, 10, -4 }, { -24951, 10, -4 }, { 20029, 10, -4 }, { 19449, 10, -4 }, { 16244, 10, -4 }, { -2696, 10, -4 }, { -24707, 10, -4 }, { -7738, 10, -4 }, { -18686, 10, -4 }, { -3392, 10, -3 }, { -16805, 10, -4 }, { 0, 10, 0 }, { -489, 10, -3 }, { 3884, 10, -4 }, { -236, 10, -4 }, { -273, 10, -2 }, { 11075, 10, -4 }, { 19762, 10, -4 }, { 23441, 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 "00AC590F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 922377, 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 { 50806, 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 { "10319688 67 17749104512932353912", "10533779 1 17559383864372922688", "10653451 467 18334289898497993637", "11136131 41 16733817563762870723", "11386260 185 18060428998020043540", "12144603 126 17060065814035051969", "12838862 33 17676199170661653613", "12925494 130 18057317491476411304", "13673619 4 10159701291499121050", "13811026 1 18334861631827489507", "13878862 14 18343582941754735460", "13947947 74 18186801336951871925", "14202776 33 16056608608108541201", "14347424 109 13767933433611865638", "14429380 56 18202279199967522772", "14556957 393 16630256830647078080", "14767858 380 16845573106198118331", "15352257 5 9727630609531701084", "15669420 48 11239994578083941682", "15684393 108 16200153179671939605", "15840311 113 18201726145344321788", "17686467 74 18334861632998594889", "19301679 30 12035438437887762550", "20105231 36 11815895665514739269", "20511986 3 18260827098571692938", "20554085 129 17894629257756112282", "20737093 193 13392380003017496058", "21033648 29 18334858372854445734", "21150785 3 16559031592870797488", "21521721 280 18272936003433291139", "21792934 111 17749382633845385624", "23516275 100 18342734161454940080", "23522609 53 16342882961674800147", "23528521 120 18271515473771980613", "249057 25 16414930651755545642", "2838139 119 18200320922397411528", "34797466 226 17846223223920231615", "3552219 110 16702031876831134457", "4173938 306 18040987449521112245", "4258327 124 17703792573937373316", "437795 51 18341889692825034941", "44249763 50 18334860554081192531", "5470011 282 16988847159383723941", "57527293 21 16515969302380782254", "58902169 19 17275102817316455228", "6058803 2 15695498121348245266", "6201320 215 13623792910357679919", "70634741 139 17917708063285952759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69427, 10, -2 }, { 2596, 10, -2 }, { 303, 10, -2 }, { 2, 10, 0 }, { 1358, 10, -2 }, { 16, 10, -2 }, { -4, 10, -2 }, { -1906, 10, -2 }, { -173, 10, -2 }, { -424, 10, -2 }, { 76, 10, -2 }, { 3, 10, -2 }, { 24, 10, -2 }, { 397, 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 { 1462334, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3926, 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 { 3, 20, 13, 2, 22, 7, 21, 5, 10, 9, 19, 15, 4, 14, 17, 6, 18, 1, 12, 8, 16, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.27", "13 0.14", "14 -0.28", "17 0.14", "19 -0.15", "2 -0.15", "20 -0.29", "21 -0.15", "22 0.13", "23 -0.14", "24 0.14", "25 -0.14", "26 0.28", "27 0.42", "29 -0.01", "3 -0.65", "30 -0.3", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.68", "5 -0.68", "55 0.15", "56 0.15", "57 0.15", "6 -0.99", "64 0.4", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.4", "70 0.4", "71 0.15", "72 0.15", "73 0.15", "9 0.14" } }, { 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 { 7, 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 { "10", "1 18 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "5 7 8 9 10 11 rings", "6 23 24 25 26 27 28 rings", "6 29 31 32 33 34 35 rings", "6 7 9 12 14 16 17 rings" } } }, count { heavy-atom 35, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }