PC-Compounds ::= { { id { id cid 6603828 }, 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 }, element { s, s, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 24, 25, 25, 25 }, aid2 { 5, 6, 9, 13, 12, 14, 22, 23, 21, 25, 26, 11, 29, 26, 41, 42, 12, 27, 28, 30, 31, 15, 16, 17, 18, 19, 32, 20, 33, 23, 34, 22, 35, 24, 36, 24, 37, 22, 23, 38, 26, 39, 40 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 42872, 10, -4 }, { 15887, 10, -4 }, { -14745, 10, -4 }, { -25721, 10, -4 }, { 5018, 10, -3 }, { 48935, 10, -4 }, { -31328, 10, -4 }, { -52559, 10, -4 }, { 3736, 10, -3 }, { -66576, 10, -4 }, { 2932, 10, -3 }, { 25394, 10, -4 }, { 277, 10, -2 }, { 1716, 10, -4 }, { 21447, 10, -4 }, { 22354, 10, -4 }, { -6628, 10, -4 }, { -104, 10, -3 }, { 9476, 10, -4 }, { 10382, 10, -4 }, { -20486, 10, -4 }, { -12141, 10, -4 }, { -17729, 10, -4 }, { 3945, 10, -4 }, { -43595, 10, -4 }, { -54419, 10, -4 }, { 20365, 10, -4 }, { 35308, 10, -4 }, { 34998, 10, -4 }, { 19671, 10, -4 }, { 34397, 10, -4 }, { 25537, 10, -4 }, { 27189, 10, -4 }, { -4729, 10, -4 }, { 5341, 10, -4 }, { 4447, 10, -4 }, { 6059, 10, -4 }, { -5391, 10, -4 }, { -46565, 10, -4 }, { -42424, 10, -4 }, { -67831, 10, -4 }, { -74764, 10, -4 } }, y { { -5636, 10, -4 }, { 31465, 10, -4 }, { -8882, 10, -4 }, { 2079, 10, -3 }, { -6902, 10, -4 }, { -9871, 10, -4 }, { -188, 10, -3 }, { -17127, 10, -4 }, { 10348, 10, -4 }, { -5475, 10, -4 }, { 16576, 10, -4 }, { 30795, 10, -4 }, { -14559, 10, -4 }, { 21444, 10, -4 }, { -19409, 10, -4 }, { -16528, 10, -4 }, { 25078, 10, -4 }, { 9967, 10, -4 }, { -26449, 10, -4 }, { -23569, 10, -4 }, { 576, 10, -3 }, { 2124, 10, -4 }, { 17236, 10, -4 }, { -2853, 10, -3 }, { 1351, 10, -4 }, { -8116, 10, -4 }, { 10672, 10, -4 }, { 16804, 10, -4 }, { 13447, 10, -4 }, { 35421, 10, -4 }, { 36863, 10, -4 }, { -17815, 10, -4 }, { -12703, 10, -4 }, { 34018, 10, -4 }, { 6985, 10, -4 }, { -30288, 10, -4 }, { -25168, 10, -4 }, { -33987, 10, -4 }, { 11607, 10, -4 }, { 359, 10, -4 }, { 2052, 10, -4 }, { -11057, 10, -4 } }, z { { -314, 10, -4 }, { -10463, 10, -4 }, { -17921, 10, -4 }, { 17421, 10, -4 }, { 12151, 10, -4 }, { -1279, 10, -3 }, { 2885, 10, -4 }, { 9097, 10, -4 }, { -2025, 10, -4 }, { -4951, 10, -4 }, { 8727, 10, -4 }, { 4986, 10, -4 }, { 1332, 10, -4 }, { -6439, 10, -4 }, { -10024, 10, -4 }, { 13946, 10, -4 }, { 413, 10, -3 }, { -13871, 10, -4 }, { -8725, 10, -4 }, { 15244, 10, -4 }, { -165, 10, -4 }, { -10734, 10, -4 }, { 7267, 10, -4 }, { 3909, 10, -4 }, { -3647, 10, -4 }, { 972, 10, -4 }, { 10761, 10, -4 }, { 17898, 10, -4 }, { -11541, 10, -4 }, { 13089, 10, -4 }, { 3521, 10, -4 }, { -19952, 10, -4 }, { 22883, 10, -4 }, { 10015, 10, -4 }, { -22151, 10, -4 }, { -17552, 10, -4 }, { 25078, 10, -4 }, { 4916, 10, -4 }, { -1163, 10, -4 }, { -14501, 10, -4 }, { -11644, 10, -4 }, { -2774, 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 "0064C43400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 503056, 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 { 40622, 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 { "10316853 100 18042127707799407843", "10366900 7 18114192899560161410", "10675989 125 16468660855731716015", "1100329 8 18337952419079691991", "11578080 2 17460308850628860309", "12011746 2 18261118478074706254", "12467345 10 18202566159448535529", "12596599 1 17841160956632830450", "12633257 1 17762902065232064835", "12778500 126 16629979723957925563", "128993 33 17697587802236006774", "13140716 1 18265886050945570970", "13402501 40 18261111898021265530", "13464513 79 18411135827451839450", "13533116 47 18270964656162374849", "14787075 74 18260276247604032238", "14955137 171 18343869921840445423", "15209289 33 18341049632356687476", "15927050 60 17835243720096557884", "17492 54 18042140859315912900", "20028762 73 18272650168638072710", "20737093 15 18055601089891925247", "21197605 99 17976546331770243251", "21421861 104 18269293330290554545", "23559900 14 18261108617162318237", "2818148 4 17909560458495455054", "338550 245 18045783643985322775", "3797600 57 18200588099401899530", "392239 28 18409172133881268891", "463206 1 18268427005147996071", "5265222 85 17108204923395172788", "6287921 2 18131349700501409118", "6443956 14 18335138691557207997" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49478, 10, -2 }, { 101, 10, -1 }, { 38, 10, -1 }, { 142, 10, -2 }, { 125, 10, -1 }, { 105, 10, -2 }, { 0, 10, 0 }, { -372, 10, -2 }, { -65, 10, -2 }, { -227, 10, -2 }, { -34, 10, -2 }, { -34, 10, -2 }, { -13, 10, -2 }, { -13, 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 { 1013665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2882, 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 { 1, 30, 205, 226, 112, 17, 111, 101, 178, 2, 129, 55, 122, 18, 144, 56, 59, 189, 147, 110, 43, 73, 90, 91, 172, 76, 103, 39, 12, 8, 216, 188, 99, 152, 180, 131, 141, 50, 84, 36, 64, 62, 86, 4, 179, 168, 42, 153, 27, 207, 3, 13, 159, 135, 37, 19, 53, 120, 34, 145, 92, 202, 182, 72, 32, 14, 162, 213, 33, 134, 228, 184, 25, 85, 106, 93, 20, 109, 125, 154, 40, 116, 87, 222, 70, 156, 183, 133, 71, 157, 23, 186, 11, 97, 191, 166, 194, 113, 7, 58, 221, 225, 107, 63, 203, 57, 175, 74, 48, 108, 137, 105, 240, 47, 15, 128, 192, 121, 98, 81, 161, 230, 215, 65, 46, 164, 22, 68, 26, 77, 52, 169, 114, 224, 143, 124, 149, 119, 60, 198, 132, 31, 199, 238, 160, 78, 45, 118, 158, 208, 232, 209, 127, 196, 80, 10, 217, 176, 49, 237, 234, 236, 177, 187, 193, 235, 227, 66, 174, 44, 104, 38, 28, 139, 16, 239, 21, 190, 54, 6, 165, 61, 163, 24, 96, 95, 231, 79, 89, 151, 171, 9, 233, 155, 51, 100, 69, 82, 67, 126, 29, 35, 102, 148, 5, 204, 75, 219, 181, 117, 214, 88, 94, 200, 197, 140, 211, 212, 138, 229, 83, 150, 142, 173, 115, 41, 185, 136, 220, 167, 206, 201, 218, 195, 223, 130, 170, 146, 210, 123 } } } } }, 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 1.45", "10 -0.8", "11 0.36", "12 0.23", "13 -0.01", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.33", "20 -0.15", "21 0.08", "22 0.19", "23 0.19", "24 -0.15", "25 0.34", "26 0.57", "29 0.42", "3 -0.19", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.19", "41 0.37", "42 0.37", "5 -0.65", "6 -0.65", "7 -0.36", "8 -0.57", "9 -0.91" } }, { 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 { 9, 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 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 13 15 16 19 20 24 rings", "6 14 17 18 21 22 23 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 } } }