PC-Compounds ::= { { id { id cid 208928 }, 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 }, element { o, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25 }, aid2 { 19, 23, 10, 11, 12, 13, 14, 18, 8, 17, 19, 18, 21, 18, 20, 24, 19, 23, 25, 13, 26, 27, 14, 28, 29, 15, 30, 31, 32, 33, 34, 35, 16, 36, 37, 17, 38, 39, 40, 41, 22, 42, 22, 43, 45, 24, 44, 46, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, 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, double, single, single, 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 }, conformers { { x { { -4408, 10, -3 }, { -82629, 10, -4 }, { 16203, 10, -4 }, { 43697, 10, -4 }, { -45391, 10, -4 }, { 65582, 10, -4 }, { 6149, 10, -3 }, { -5192, 10, -3 }, { -63733, 10, -4 }, { 20129, 10, -4 }, { 25234, 10, -4 }, { 2349, 10, -4 }, { 34432, 10, -4 }, { 397, 10, -2 }, { -7086, 10, -4 }, { -21668, 10, -4 }, { -31483, 10, -4 }, { 57367, 10, -4 }, { -50521, 10, -4 }, { 74729, 10, -4 }, { 78695, 10, -4 }, { 83892, 10, -4 }, { -71163, 10, -4 }, { -6401, 10, -3 }, { -69815, 10, -4 }, { 13999, 10, -4 }, { 19283, 10, -4 }, { 24612, 10, -4 }, { 22347, 10, -4 }, { 1054, 10, -4 }, { -381, 10, -4 }, { 3706, 10, -3 }, { 34982, 10, -4 }, { 40816, 10, -4 }, { 45966, 10, -4 }, { -5154, 10, -4 }, { -5941, 10, -4 }, { -22796, 10, -4 }, { -24196, 10, -4 }, { -30676, 10, -4 }, { -29282, 10, -4 }, { 77874, 10, -4 }, { 85127, 10, -4 }, { -6975, 10, -3 }, { 94459, 10, -4 }, { -80098, 10, -4 }, { -63814, 10, -4 }, { -6969, 10, -3 } }, y { { 20084, 10, -4 }, { -5958, 10, -4 }, { -9099, 10, -4 }, { -1505, 10, -4 }, { -322, 10, -4 }, { -5862, 10, -4 }, { 11487, 10, -4 }, { -11595, 10, -4 }, { 8024, 10, -4 }, { 4957, 10, -4 }, { -15774, 10, -4 }, { -10074, 10, -4 }, { 611, 10, -3 }, { -1532, 10, -3 }, { -3741, 10, -4 }, { -4749, 10, -4 }, { 1183, 10, -4 }, { 1473, 10, -4 }, { 9955, 10, -4 }, { 14087, 10, -4 }, { -2729, 10, -4 }, { 7241, 10, -4 }, { -3204, 10, -4 }, { -13097, 10, -4 }, { 18428, 10, -4 }, { 10217, 10, -4 }, { 10349, 10, -4 }, { -11095, 10, -4 }, { -26292, 10, -4 }, { -5266, 10, -4 }, { -20636, 10, -4 }, { 1676, 10, -3 }, { 2415, 10, -4 }, { -21442, 10, -4 }, { -19802, 10, -4 }, { 6927, 10, -4 }, { -8649, 10, -4 }, { 315, 10, -4 }, { -15288, 10, -4 }, { -3921, 10, -4 }, { 11784, 10, -4 }, { 22094, 10, -4 }, { -8655, 10, -4 }, { -22125, 10, -4 }, { 9539, 10, -4 }, { 15967, 10, -4 }, { 19729, 10, -4 }, { 2784, 10, -3 } }, z { { -3898, 10, -4 }, { -5386, 10, -4 }, { 476, 10, -4 }, { -1047, 10, -4 }, { 6769, 10, -4 }, { -8768, 10, -4 }, { 7449, 10, -4 }, { 10316, 10, -4 }, { -5267, 10, -4 }, { 2055, 10, -4 }, { -898, 10, -3 }, { -4106, 10, -4 }, { 7387, 10, -4 }, { -4008, 10, -4 }, { 6119, 10, -4 }, { 1522, 10, -4 }, { 11575, 10, -4 }, { -782, 10, -4 }, { -952, 10, -4 }, { 7461, 10, -4 }, { -8259, 10, -4 }, { -259, 10, -4 }, { -2165, 10, -4 }, { 6207, 10, -4 }, { -1346, 10, -3 }, { 9413, 10, -4 }, { -7475, 10, -4 }, { -18899, 10, -4 }, { -10144, 10, -4 }, { -13892, 10, -4 }, { -5286, 10, -4 }, { 7501, 10, -4 }, { 17706, 10, -4 }, { 5034, 10, -4 }, { -11807, 10, -4 }, { 7522, 10, -4 }, { 15863, 10, -4 }, { -8148, 10, -4 }, { -211, 10, -4 }, { 21245, 10, -4 }, { 13265, 10, -4 }, { 14069, 10, -4 }, { -14675, 10, -4 }, { 8834, 10, -4 }, { -5, 10, -3 }, { -16222, 10, -4 }, { -22522, 10, -4 }, { -7872, 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 "0003302000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 569238, 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 { 45673, 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 18409165523884167954", "10066227 49 15123244178427011148", "10299344 5 13901910007281499724", "10835480 77 18410009893412118317", "11089746 13 16515408482129161669", "11315181 36 18273497863066139825", "11524674 6 11458429042109342273", "11719270 70 18342737391222100290", "12082328 90 17489874808736571489", "12091667 2 17894635864043638547", "125118 31 17967536787758530572", "13673619 4 11095879358756885051", "14123256 10 17632578253408933939", "14170010 4 18131351934396008752", "14251764 18 17022901254967528074", "14251764 46 18408605872291387714", "14617042 71 14418714618634862990", "14729087 3 17967812734800691797", "14933364 13 18413109458970396912", "150020 25 18413387622575061541", "15183329 4 18413109428990074368", "15419008 47 18411132541528493609", "15461852 350 18187369861092081959", "15716309 27 12685091492839210250", "1577012 14 17632022944366031907", "15849732 13 18341896307432945108", "18335252 114 17846495938060703824", "18335252 98 18343305881693623119", "19489759 90 17821731629035841139", "20157964 124 17704078391806534854", "20281389 69 18411138039570844200", "21095086 128 15410897357569777615", "21150785 3 16559031588744382014", "21315759 40 14620801491842358658", "21792961 116 18131357380345994098", "220451 1 14117520913352550023", "22224240 67 16660362606409753106", "23035841 295 12535344597600094291", "23081809 10 16773803541278451179", "246663 6 12175622888551617607", "335352 9 17917438632003597262", "3545911 37 18131353015873237755", "4073 2 17676776404964840627", "4325135 7 17846499240521022999", "4339292 15 16661218074481856931", "5758199 1 16660362580133410824", "5937810 71 18200032838121141257", "636775 72 18186799141859918509", "6691757 9 16660372480718902161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46788, 10, -2 }, { 2904, 10, -2 }, { 156, 10, -2 }, { 101, 10, -2 }, { 199, 10, -2 }, { 23, 10, -2 }, { -2, 10, -2 }, { 657, 10, -2 }, { -375, 10, -2 }, { -8, 10, -1 }, { -24, 10, -2 }, { -47, 10, -2 }, { 8, 10, -2 }, { 237, 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 { 971661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2641, 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, 130, 146, 219, 235, 102, 22, 168, 15, 132, 17, 67, 156, 18, 10, 179, 185, 153, 209, 218, 202, 199, 114, 26, 106, 206, 169, 188, 38, 116, 56, 85, 8, 223, 123, 242, 11, 175, 2, 222, 174, 21, 66, 90, 164, 104, 135, 221, 25, 139, 148, 35, 52, 69, 237, 192, 29, 138, 79, 7, 46, 167, 64, 244, 13, 20, 220, 33, 236, 233, 96, 54, 230, 189, 51, 31, 137, 159, 143, 140, 125, 181, 89, 162, 37, 200, 243, 231, 176, 101, 40, 28, 214, 238, 113, 14, 23, 43, 155, 213, 109, 128, 59, 121, 41, 82, 12, 161, 217, 171, 80, 105, 110, 16, 142, 186, 205, 84, 44, 149, 208, 127, 48, 226, 172, 131, 120, 112, 62, 53, 45, 141, 122, 36, 87, 57, 157, 182, 225, 55, 150, 61, 190, 58, 115, 76, 30, 198, 65, 100, 81, 83, 228, 73, 246, 184, 183, 216, 4, 97, 177, 195, 70, 152, 234, 165, 163, 232, 77, 154, 93, 151, 173, 24, 210, 118, 19, 239, 5, 133, 158, 86, 241, 194, 49, 32, 9, 224, 99, 107, 227, 98, 245, 178, 180, 27, 126, 215, 88, 111, 3, 50, 39, 72, 136, 204, 160, 42, 229, 71, 124, 134, 34, 170, 211, 193, 75, 147, 129, 191, 203, 119, 201, 240, 92, 94, 74, 6, 108, 196, 166, 187, 145, 68, 144, 47, 207, 212, 60, 95, 91, 103, 197, 117, 63, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 0.27", "11 0.27", "12 0.27", "13 0.37", "14 0.37", "17 0.3", "18 0.72", "19 0.69", "2 -0.57", "20 0.16", "21 0.16", "22 -0.15", "23 0.63", "24 0.39", "25 0.3", "3 -0.81", "4 -0.84", "42 0.15", "43 0.15", "44 0.06", "45 0.15", "5 -0.3", "6 -0.62", "7 -0.62", "8 -0.51", "9 -0.42" } }, { 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 { 72, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 7 acceptor", "1 8 acceptor", "4 4 6 7 18 cation", "6 3 4 10 11 13 14 rings", "6 5 8 9 19 23 24 rings", "6 6 7 18 20 21 22 rings" } } }, count { heavy-atom 25, 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 1 } } }