PC-Compounds ::= { { id { id cid 4797684 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 12, 13, 13, 14, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 19, 14, 25, 15, 26, 11, 7, 11, 31, 12, 17, 8, 27, 28, 10, 13, 11, 12, 29, 30, 14, 32, 19, 16, 33, 15, 16, 34, 18, 20, 21, 35, 22, 36, 23, 37, 24, 38, 24, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { -36328, 10, -4 }, { 31261, 10, -4 }, { 35663, 10, -4 }, { 8367, 10, -4 }, { 13581, 10, -4 }, { -21997, 10, -4 }, { 27674, 10, -4 }, { 29798, 10, -4 }, { -927, 10, -3 }, { 29543, 10, -4 }, { 5032, 10, -4 }, { -19135, 10, -4 }, { 31999, 10, -4 }, { 31511, 10, -4 }, { 33723, 10, -4 }, { 33967, 10, -4 }, { -30936, 10, -4 }, { -364, 10, -2 }, { -25916, 10, -4 }, { -35665, 10, -4 }, { -42408, 10, -4 }, { -40941, 10, -4 }, { -47684, 10, -4 }, { -4695, 10, -3 }, { 43653, 10, -4 }, { 37858, 10, -4 }, { 32918, 10, -4 }, { 31495, 10, -4 }, { -10005, 10, -4 }, { -11568, 10, -4 }, { 9913, 10, -4 }, { 27866, 10, -4 }, { 32189, 10, -4 }, { 35623, 10, -4 }, { -25295, 10, -4 }, { -31055, 10, -4 }, { -43066, 10, -4 }, { -40373, 10, -4 }, { -5231, 10, -3 }, { -51045, 10, -4 }, { 41829, 10, -4 }, { 4768, 10, -3 }, { 50884, 10, -4 }, { 29146, 10, -4 }, { 47071, 10, -4 }, { 39206, 10, -4 } }, y { { -14998, 10, -4 }, { 11713, 10, -4 }, { 3007, 10, -3 }, { -32176, 10, -4 }, { -26937, 10, -4 }, { -11874, 10, -4 }, { -24446, 10, -4 }, { -998, 10, -3 }, { -32777, 10, -4 }, { -5791, 10, -4 }, { -3063, 10, -3 }, { -24359, 10, -4 }, { -834, 10, -4 }, { 7679, 10, -4 }, { 16891, 10, -4 }, { 12635, 10, -4 }, { -6032, 10, -4 }, { 7137, 10, -4 }, { -2782, 10, -3 }, { 12969, 10, -4 }, { 14041, 10, -4 }, { 25707, 10, -4 }, { 26778, 10, -4 }, { 3261, 10, -3 }, { 11595, 10, -4 }, { 3883, 10, -3 }, { -27223, 10, -4 }, { -30876, 10, -4 }, { -30953, 10, -4 }, { -43409, 10, -4 }, { -2573, 10, -3 }, { -12918, 10, -4 }, { -4044, 10, -4 }, { 19218, 10, -4 }, { -3695, 10, -3 }, { 7775, 10, -4 }, { 10202, 10, -4 }, { 30249, 10, -4 }, { 32189, 10, -4 }, { 42533, 10, -4 }, { 15143, 10, -4 }, { 143, 10, -3 }, { 18272, 10, -4 }, { 39234, 10, -4 }, { 36325, 10, -4 }, { 48897, 10, -4 } }, z { { 15731, 10, -4 }, { 21731, 10, -4 }, { 1328, 10, -4 }, { 9162, 10, -4 }, { -12853, 10, -4 }, { -5556, 10, -4 }, { -10861, 10, -4 }, { -7589, 10, -4 }, { -744, 10, -3 }, { 5677, 10, -4 }, { -256, 10, -3 }, { -385, 10, -4 }, { -17841, 10, -4 }, { 8722, 10, -4 }, { -1515, 10, -4 }, { -14798, 10, -4 }, { 2122, 10, -4 }, { -87, 10, -4 }, { 11114, 10, -4 }, { -12737, 10, -4 }, { 10438, 10, -4 }, { -14861, 10, -4 }, { 8314, 10, -4 }, { -4336, 10, -4 }, { 28792, 10, -4 }, { -9712, 10, -4 }, { -2007, 10, -3 }, { -2849, 10, -4 }, { -18225, 10, -4 }, { -6008, 10, -4 }, { -22246, 10, -4 }, { 13709, 10, -4 }, { -28222, 10, -4 }, { -23256, 10, -4 }, { 16866, 10, -4 }, { -21103, 10, -4 }, { 20572, 10, -4 }, { -2471, 10, -3 }, { 16518, 10, -4 }, { -5985, 10, -4 }, { 38972, 10, -4 }, { 29295, 10, -4 }, { 24001, 10, -4 }, { -16338, 10, -4 }, { -15082, 10, -4 }, { -5618, 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 "004934F40000005A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 779207, 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 { 40602, 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 { "10439779 11 17980189786612313370", "10670039 82 17980490271583657572", "10764073 3 11165166339029876463", "10842077 115 18341035389596742281", "10928967 22 9006771042439462629", "11059048 146 18269856275200402581", "11595378 159 17897440829236960618", "12100795 323 18335701663027449717", "12633257 1 17313375695480871831", "12769317 202 17976824181920799231", "12788726 201 17977093892517758351", "12925494 130 17760931741287640209", "12978246 48 18337951319552175249", "13965767 371 17894625937936244422", "14251764 38 18410008849270919767", "14347329 18 18336839666489385100", "14468879 13 18334864922120669515", "14674994 50 13390246537926250492", "14848178 96 18339925900970577077", "14918310 93 13892548958793748151", "14950920 106 15936411113477505185", "150020 26 16664289851074182779", "151778 21 18337400335472527605", "15274700 34 17676769873163342077", "15322535 138 18267861864197394548", "15961568 22 16686529067347689136", "16992727 255 18117868593450681676", "17093844 170 18339358535848927468", "1768 85 18266476317102238417", "17868525 174 18118688703849023378", "17921350 177 18042109990953602060", "17974551 9 15361594031930109964", "20567600 299 17622153573455276413", "21049683 118 17096653094157118697", "21315764 21 18270125586844841291", "21458453 9 17972915586072889369", "21475661 188 18337392630301257047", "21860390 5 17840870664057152351", "21864079 5 18337956812926025710", "22956985 138 8492049079427748455", "23559900 14 18341055094969499812", "3187 122 17969514886517822651", "325973 47 18265903449457849093", "3298306 158 18337105641087750077", "4371632 12 17845633924970398521", "469060 322 17546460332261963810", "508706 21 18340206396404775751", "5252454 2 17915477179403764466", "54672768 99 18411703153771246108", "550186 83 17459191781264682308", "6475588 51 17039518457873340444", "7808743 9 17908713078759380462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51135, 10, -2 }, { 1128, 10, -2 }, { 525, 10, -2 }, { 195, 10, -2 }, { 371, 10, -2 }, { 2, 10, -2 }, { 98, 10, -2 }, { -1092, 10, -2 }, { 154, 10, -2 }, { 79, 10, -2 }, { -93, 10, -2 }, { -179, 10, -2 }, { -53, 10, -2 }, { 172, 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 { 108394, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2884, 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 { 90, 104, 122, 48, 239, 223, 69, 179, 52, 8, 4, 29, 161, 153, 184, 97, 230, 141, 207, 166, 11, 195, 22, 158, 107, 152, 124, 117, 241, 137, 73, 66, 229, 86, 35, 206, 238, 188, 96, 205, 150, 187, 59, 215, 42, 171, 54, 95, 16, 123, 3, 193, 212, 24, 204, 224, 2, 170, 46, 159, 178, 23, 208, 136, 114, 118, 180, 200, 138, 134, 183, 113, 155, 197, 77, 214, 131, 105, 37, 240, 146, 132, 98, 222, 30, 154, 202, 101, 216, 199, 60, 65, 21, 1, 220, 225, 94, 164, 169, 44, 226, 121, 92, 127, 145, 63, 20, 41, 19, 234, 186, 17, 109, 89, 110, 55, 28, 82, 147, 25, 83, 162, 57, 93, 27, 227, 160, 140, 26, 157, 168, 84, 6, 129, 106, 76, 128, 62, 172, 75, 130, 194, 209, 78, 135, 51, 142, 68, 50, 192, 149, 39, 5, 139, 151, 181, 71, 58, 119, 99, 80, 211, 49, 102, 177, 87, 56, 14, 61, 32, 165, 15, 72, 64, 163, 74, 175, 31, 237, 91, 148, 196, 40, 103, 218, 174, 126, 182, 176, 116, 185, 133, 81, 108, 210, 203, 144, 79, 100, 43, 34, 38, 45, 18, 235, 120, 228, 70, 198, 143, 236, 10, 36, 201, 189, 13, 156, 231, 190, 111, 232, 53, 191, 167, 67, 173, 112, 85, 233, 12, 33, 219, 217, 115, 7, 88, 47, 213, 221, 125, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 -0.15", "11 0.57", "12 0.05", "13 -0.15", "14 0.08", "15 0.08", "16 -0.15", "17 0.33", "18 0.05", "19 -0.11", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "3 -0.36", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.73", "6 -0.57", "7 0.44", "8 -0.14", "9 0.24" } }, { 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 { 8, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 6 12 17 19 rings", "6 18 20 21 22 23 24 rings", "6 8 10 13 14 15 16 rings" } } }, count { heavy-atom 26, 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 2 } } }