PC-Compounds ::= { { id { id cid 57392629 }, 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 }, element { cl, 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, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 27, 18, 23, 15, 24, 50, 24, 11, 13, 14, 9, 15, 41, 22, 23, 10, 11, 32, 12, 33, 34, 35, 36, 13, 37, 38, 39, 40, 16, 17, 18, 19, 42, 20, 43, 22, 21, 24, 21, 44, 45, 25, 26, 46, 47, 48, 27, 28, 29, 30, 49, 31, 51, 31, 52, 53 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 32, parity clockwise, 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 }, conformers { { x { { 37346, 10, -4 }, { 17558, 10, -4 }, { 7184, 10, -4 }, { -18429, 10, -4 }, { -34495, 10, -4 }, { -32396, 10, -4 }, { -5522, 10, -4 }, { 40907, 10, -4 }, { -18291, 10, -4 }, { -20971, 10, -4 }, { -29581, 10, -4 }, { -23916, 10, -4 }, { -35188, 10, -4 }, { -38158, 10, -4 }, { 6282, 10, -4 }, { -3152, 10, -3 }, { -5054, 10, -3 }, { 18588, 10, -4 }, { -37264, 10, -4 }, { -56284, 10, -4 }, { -49647, 10, -4 }, { 3173, 10, -3 }, { 34564, 10, -4 }, { -30347, 10, -4 }, { 36737, 10, -4 }, { 40834, 10, -4 }, { 4257, 10, -3 }, { 45206, 10, -4 }, { 48678, 10, -4 }, { 51314, 10, -4 }, { 53051, 10, -4 }, { -17802, 10, -4 }, { -12448, 10, -4 }, { -29603, 10, -4 }, { -26838, 10, -4 }, { -38718, 10, -4 }, { -26588, 10, -4 }, { -14845, 10, -4 }, { -36008, 10, -4 }, { -44688, 10, -4 }, { -5218, 10, -4 }, { -21797, 10, -4 }, { -56063, 10, -4 }, { -65943, 10, -4 }, { -54296, 10, -4 }, { 32171, 10, -4 }, { 47588, 10, -4 }, { 34523, 10, -4 }, { 43954, 10, -4 }, { -13845, 10, -4 }, { 5011, 10, -3 }, { 54721, 10, -4 }, { 57808, 10, -4 } }, y { { -20366, 10, -4 }, { 4733, 10, -4 }, { 39353, 10, -4 }, { -29831, 10, -4 }, { -456, 10, -2 }, { 11467, 10, -4 }, { 22444, 10, -4 }, { 13143, 10, -4 }, { 2914, 10, -3 }, { 37866, 10, -4 }, { 19032, 10, -4 }, { 29381, 10, -4 }, { 19395, 10, -4 }, { -1209, 10, -4 }, { 28228, 10, -4 }, { -11127, 10, -4 }, { -3924, 10, -4 }, { 20165, 10, -4 }, { -23761, 10, -4 }, { -16557, 10, -4 }, { -26477, 10, -4 }, { 22919, 10, -4 }, { 3095, 10, -4 }, { -34112, 10, -4 }, { 35221, 10, -4 }, { -8973, 10, -4 }, { -20152, 10, -4 }, { -9257, 10, -4 }, { -31616, 10, -4 }, { -2072, 10, -3 }, { -319, 10, -2 }, { 35686, 10, -4 }, { 44455, 10, -4 }, { 44338, 10, -4 }, { 12448, 10, -4 }, { 2432, 10, -3 }, { 3588, 10, -3 }, { 23956, 10, -4 }, { 12965, 10, -4 }, { 24753, 10, -4 }, { 13379, 10, -4 }, { -8837, 10, -4 }, { 3606, 10, -4 }, { -18662, 10, -4 }, { -36252, 10, -4 }, { 36557, 10, -4 }, { 3479, 10, -3 }, { 44016, 10, -4 }, { -636, 10, -4 }, { -36883, 10, -4 }, { -40417, 10, -4 }, { -20941, 10, -4 }, { -40824, 10, -4 } }, z { { 19602, 10, -4 }, { -181, 10, -3 }, { 12784, 10, -4 }, { 16846, 10, -4 }, { 13702, 10, -4 }, { -5688, 10, -4 }, { 3281, 10, -4 }, { 5425, 10, -4 }, { 4356, 10, -4 }, { -7916, 10, -4 }, { 6616, 10, -4 }, { -20255, 10, -4 }, { -17704, 10, -4 }, { -4288, 10, -4 }, { 7658, 10, -4 }, { 293, 10, -3 }, { -10108, 10, -4 }, { 5601, 10, -4 }, { 433, 10, -3 }, { -871, 10, -3 }, { -1491, 10, -4 }, { 8744, 10, -4 }, { -198, 10, -4 }, { 11848, 10, -4 }, { 15223, 10, -4 }, { -5045, 10, -4 }, { 3113, 10, -4 }, { -18288, 10, -4 }, { -1971, 10, -4 }, { -23372, 10, -4 }, { -15214, 10, -4 }, { 13149, 10, -4 }, { -9951, 10, -4 }, { -5912, 10, -4 }, { 14948, 10, -4 }, { 9626, 10, -4 }, { -28664, 10, -4 }, { -232, 10, -2 }, { -26556, 10, -4 }, { -16518, 10, -4 }, { -1301, 10, -4 }, { 7221, 10, -4 }, { -15658, 10, -4 }, { -1321, 10, -3 }, { -512, 10, -4 }, { 2508, 10, -3 }, { 1662, 10, -3 }, { 9095, 10, -4 }, { -248, 10, -2 }, { 21895, 10, -4 }, { 4248, 10, -4 }, { -33682, 10, -4 }, { -19175, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BBDF500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 85567, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10462674 369 17755617011057861106", "10928967 22 18261680259485709338", "11285246 1 18040444307930441107", "11315621 136 18411984646534552604", "117089 54 18057896744825586398", "12202916 173 17613696537878529251", "12712778 12 18190442888617281210", "13402501 40 18193829569066828481", "1361 87 18342181007808639686", "14068700 686 18194395825971832376", "14251757 5 18263092023905401438", "14747282 140 16176497947062071054", "14866123 147 18270123397282321841", "14910302 57 18261100864282249245", "15001296 14 18334289885744239747", "15351339 4 18116986680986426994", "15392192 29 17699863821607846204", "17138139 8 18188777115980347466", "17627616 140 17685495351610572835", "17909252 39 18341902930536181528", "19311894 1 18125441904012758665", "19611394 137 18270670975806221562", "19958102 18 18115291303429286277", "20775530 9 18335424607793236071", "21716022 299 14212462780339048841", "22440779 20 17462325475287444193", "23428019 142 18120375354484850838", "23559900 14 18335138743270213383", "23572383 38 18265886037728210307", "24941158 1 17274524534271447266", "325973 47 18340488859366928278", "395649 100 18124886656039025646", "404807 14 18342183267547661667", "437795 96 18195241350249717386", "4394409 98 17394705307919831612", "44062 13 18267303140602224765", "4435113 14 17915755180121153118", "4461854 278 16968307496124123546", "4573279 150 17828243010047840619", "463206 1 18052260588038432698", "474144 1 17316745591441256019", "49967989 163 18052558581929661838", "508706 21 18337963268235913791", "5365585 94 18412266129489073085", "54324442 115 18339086999021131039", "613672 6 18191295194907021579", "6376802 90 18192413209197029812", "6695519 79 17484510497115158928", "7970288 3 17983015544913609206" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61113, 10, -2 }, { 1367, 10, -2 }, { 634, 10, -2 }, { 185, 10, -2 }, { 309, 10, -2 }, { 16, 10, -2 }, { -46, 10, -2 }, { -1237, 10, -2 }, { -452, 10, -2 }, { -162, 10, -2 }, { 195, 10, -2 }, { 12, 10, -1 }, { -39, 10, -2 }, { 434, 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 { 1303507, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3412, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 96, 151, 14, 89, 108, 91, 147, 105, 51, 109, 83, 28, 123, 140, 130, 45, 62, 160, 103, 161, 68, 157, 114, 174, 143, 175, 37, 172, 88, 142, 106, 113, 63, 99, 21, 92, 155, 117, 16, 144, 102, 31, 118, 173, 135, 171, 82, 125, 41, 48, 80, 150, 112, 153, 110, 129, 158, 148, 165, 138, 146, 128, 23, 15, 141, 132, 101, 126, 133, 104, 71, 145, 137, 56, 84, 111, 127, 98, 38, 121, 64, 120, 69, 154, 85, 164, 131, 32, 74, 5, 43, 67, 77, 97, 149, 159, 24, 44, 152, 116, 169, 36, 4, 90, 163, 78, 72, 166, 13, 29, 119, 7, 27, 33, 57, 170, 70, 94, 79, 167, 22, 58, 26, 46, 76, 9, 156, 61, 115, 124, 100, 107, 53, 20, 47, 87, 66, 25, 162, 3, 86, 18, 122, 54, 134, 11, 59, 2, 95, 8, 73, 81, 12, 139, 93, 168, 136, 65, 6, 60, 75, 42, 50, 52, 40, 10, 49, 19, 39, 55, 30, 17, 34, 35 } } } } }, 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 -0.18", "11 0.37", "13 0.37", "14 0.1", "15 0.71", "16 -0.15", "17 -0.15", "18 -0.05", "19 0.09", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.05", "23 0.33", "24 0.63", "25 0.18", "26 0.05", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.65", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.5", "51 0.15", "52 0.15", "53 0.15", "6 -0.84", "7 -0.73", "8 -0.57", "9 0.3" } }, { 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "3 4 5 24 anion", "5 2 8 18 22 23 rings", "6 14 16 17 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }