PC-Compounds ::= { { id { id cid 53347924 }, 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 }, element { s, s, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 3, 4, 8, 17, 20, 25, 16, 18, 26, 32, 33, 11, 14, 16, 20, 43, 20, 24, 12, 16, 34, 13, 35, 36, 15, 37, 38, 15, 39, 40, 41, 42, 18, 19, 21, 22, 44, 23, 45, 23, 46, 47, 25, 27, 48, 49, 50, 51, 28, 29, 30, 52, 31, 53, 32, 54, 32, 55, 56, 57, 58 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 16, bottom 12, below 34, parity counterclockwise, 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, 54, 55, 56, 57, 58 }, conformers { { x { { 26639, 10, -4 }, { -1622, 10, -3 }, { 28238, 10, -4 }, { 15701, 10, -4 }, { -2511, 10, -4 }, { 54789, 10, -4 }, { -84955, 10, -4 }, { 26757, 10, -4 }, { -803, 10, -4 }, { -24246, 10, -4 }, { 18183, 10, -4 }, { 21661, 10, -4 }, { 22281, 10, -4 }, { 26847, 10, -4 }, { 31264, 10, -4 }, { 3763, 10, -4 }, { 41701, 10, -4 }, { 54034, 10, -4 }, { 41171, 10, -4 }, { -13825, 10, -4 }, { 65836, 10, -4 }, { 52973, 10, -4 }, { 65305, 10, -4 }, { -3498, 10, -3 }, { -32562, 10, -4 }, { 67832, 10, -4 }, { -47811, 10, -4 }, { -56276, 10, -4 }, { -51829, 10, -4 }, { -6876, 10, -3 }, { -64313, 10, -4 }, { -72778, 10, -4 }, { -93106, 10, -4 }, { 20397, 10, -4 }, { 14499, 10, -4 }, { 31499, 10, -4 }, { 26243, 10, -4 }, { 12319, 10, -4 }, { 16888, 10, -4 }, { 3384, 10, -3 }, { 311, 10, -2 }, { 41619, 10, -4 }, { 561, 10, -3 }, { 31724, 10, -4 }, { 75772, 10, -4 }, { 52562, 10, -4 }, { 74488, 10, -4 }, { -39219, 10, -4 }, { 73138, 10, -4 }, { 73595, 10, -4 }, { 6654, 10, -3 }, { -53421, 10, -4 }, { -4543, 10, -3 }, { -74821, 10, -4 }, { -67395, 10, -4 }, { -95829, 10, -4 }, { -88435, 10, -4 }, { -102413, 10, -4 } }, y { { 7384, 10, -4 }, { 1309, 10, -3 }, { 8591, 10, -4 }, { 1375, 10, -3 }, { -21645, 10, -4 }, { 363, 10, -4 }, { -844, 10, -4 }, { -9233, 10, -4 }, { -5096, 10, -4 }, { -3001, 10, -4 }, { -18249, 10, -4 }, { -32907, 10, -4 }, { -36442, 10, -4 }, { -12304, 10, -4 }, { -26709, 10, -4 }, { -15346, 10, -4 }, { 12445, 10, -4 }, { 8372, 10, -4 }, { 20649, 10, -4 }, { 427, 10, -4 }, { 12503, 10, -4 }, { 2478, 10, -3 }, { 20707, 10, -4 }, { 4913, 10, -4 }, { 14212, 10, -4 }, { -3284, 10, -4 }, { 3447, 10, -4 }, { 14465, 10, -4 }, { -901, 10, -3 }, { 13026, 10, -4 }, { -1045, 10, -3 }, { 568, 10, -4 }, { 1083, 10, -3 }, { -16487, 10, -4 }, { -39522, 10, -4 }, { -34995, 10, -4 }, { -46607, 10, -4 }, { -36585, 10, -4 }, { -10637, 10, -4 }, { -5899, 10, -4 }, { -29051, 10, -4 }, { -27941, 10, -4 }, { -86, 10, -3 }, { 23967, 10, -4 }, { 9755, 10, -4 }, { 31162, 10, -4 }, { 23929, 10, -4 }, { 21384, 10, -4 }, { -9278, 10, -4 }, { 5455, 10, -4 }, { -9649, 10, -4 }, { 24361, 10, -4 }, { -17756, 10, -4 }, { 21997, 10, -4 }, { -2018, 10, -3 }, { 14647, 10, -4 }, { 18503, 10, -4 }, { 7882, 10, -4 } }, z { { 3514, 10, -4 }, { 24954, 10, -4 }, { 17807, 10, -4 }, { -3426, 10, -4 }, { -3448, 10, -4 }, { 11954, 10, -4 }, { -14283, 10, -4 }, { -612, 10, -4 }, { 13192, 10, -4 }, { 6383, 10, -4 }, { 7558, 10, -4 }, { 4974, 10, -4 }, { -9877, 10, -4 }, { -15196, 10, -4 }, { -17407, 10, -4 }, { 5004, 10, -4 }, { -4132, 10, -4 }, { 954, 10, -4 }, { -154, 10, -2 }, { 13624, 10, -4 }, { -5227, 10, -4 }, { -21584, 10, -4 }, { -16497, 10, -4 }, { 9982, 10, -4 }, { 19877, 10, -4 }, { 16423, 10, -4 }, { 374, 10, -3 }, { 2506, 10, -4 }, { -1082, 10, -4 }, { -3547, 10, -4 }, { -7135, 10, -4 }, { -8367, 10, -4 }, { -15225, 10, -4 }, { 18166, 10, -4 }, { 9997, 10, -4 }, { 9386, 10, -4 }, { -10981, 10, -4 }, { -14397, 10, -4 }, { -19445, 10, -4 }, { -20601, 10, -4 }, { -28109, 10, -4 }, { -13991, 10, -4 }, { 19849, 10, -4 }, { -19602, 10, -4 }, { -1864, 10, -4 }, { -30362, 10, -4 }, { -21322, 10, -4 }, { 24478, 10, -4 }, { 8946, 10, -4 }, { 19648, 10, -4 }, { 25239, 10, -4 }, { 5982, 10, -4 }, { -193, 10, -4 }, { -4216, 10, -4 }, { -10863, 10, -4 }, { -5326, 10, -4 }, { -21492, 10, -4 }, { -20184, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E065400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 90911, 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 { 5077, 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 { "10319926 262 13551482483430041089", "10693767 8 17345771668276291702", "10811444 77 17895483625646966925", "11297750 10 13553120657487976056", "11621639 208 17535173458913504181", "11719270 70 18412823582132723538", "12522641 126 17702955729456370942", "13540713 5 17771921441019718771", "13673619 4 12751245791588482937", "13692114 37 17917419961101020030", "13751561 76 16877664547999366678", "13782708 43 13758081753244504581", "14040221 304 18201152238855930396", "14117953 113 18336555962999771548", "14118638 360 18059858329640710193", "14767858 380 18202847669001093289", "14931854 50 18131360708307325325", "15082195 135 18341895195073624457", "15131766 46 17389110237656139700", "15183329 4 18409446990914756129", "15352257 5 12967130514725716925", "15475509 35 11527952231257794092", "15840311 113 16008467642516082340", "15961568 22 17967535675050849229", "2026 5 15050912801451243980", "20554085 129 18059847399101864778", "20721686 124 18040711442376198402", "20721686 146 17241055404785848084", "21033648 29 16877958122257613219", "21344244 181 15051739706987631388", "21403212 168 18260263058645520658", "21521239 73 17489602134364213118", "23569917 315 18342748412150795678", "2838139 119 17676203576713023917", "3004659 81 18200307711558641555", "3103668 31 17769936002109576847", "404807 78 16773511191681749447", "4073 2 18113902667820874395", "4149490 64 18114465583140478619", "439807 62 12175628382157628521", "44880568 143 18189049795106772141", "513532 50 17203619142947271630", "5372103 7 17967534614030325269", "57359948 33 18261950739889630101", "57527293 21 13479695451753632392", "57527295 17 16054946147101751624", "59755656 215 17988926682084234994", "6058803 2 17627528033621038355", "6371009 1 18410860975362860952" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64253, 10, -2 }, { 2271, 10, -2 }, { 301, 10, -2 }, { 204, 10, -2 }, { 3683, 10, -2 }, { 247, 10, -2 }, { 27, 10, -2 }, { -1135, 10, -2 }, { -1111, 10, -2 }, { -437, 10, -2 }, { -121, 10, -2 }, { -74, 10, -2 }, { -74, 10, -2 }, { -171, 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 { 1358065, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3614, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 87, 94, 161, 40, 129, 163, 153, 183, 30, 155, 182, 162, 175, 107, 173, 131, 93, 166, 41, 67, 92, 49, 188, 136, 192, 127, 12, 199, 147, 46, 203, 69, 26, 95, 179, 47, 133, 139, 167, 100, 202, 71, 149, 164, 123, 35, 200, 132, 159, 114, 68, 81, 191, 144, 70, 172, 54, 204, 198, 187, 156, 176, 143, 177, 48, 151, 135, 196, 72, 124, 168, 8, 197, 90, 76, 119, 165, 130, 125, 65, 110, 17, 170, 109, 53, 120, 111, 103, 137, 186, 97, 43, 126, 61, 27, 66, 141, 117, 33, 57, 169, 7, 64, 28, 78, 56, 145, 184, 194, 4, 98, 104, 138, 106, 39, 154, 59, 83, 180, 50, 10, 158, 14, 44, 42, 85, 13, 37, 63, 105, 24, 86, 73, 128, 32, 38, 60, 29, 84, 20, 51, 6, 11, 190, 15, 62, 77, 31, 118, 112, 5, 79, 121, 102, 91, 23, 80, 174, 19, 140, 115, 195, 74, 3, 122, 89, 34, 21, 142, 82, 1, 55, 45, 52, 157, 16, 18, 152, 148, 178, 58, 189, 134, 171, 99, 108, 25, 96, 181, 75, 9, 88, 146, 101, 201, 193, 150, 22, 36, 160, 113, 185, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.45", "10 -0.57", "11 0.42", "14 0.36", "16 0.57", "17 -0.01", "18 0.08", "19 -0.15", "2 -0.08", "20 0.44", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.17", "25 -0.11", "26 0.28", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.65", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.36", "7 -0.36", "8 -0.85", "9 -0.49" } }, { 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 { 92, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 10 20 24 25 rings", "6 17 18 19 21 22 23 rings", "6 27 28 29 30 31 32 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 33, 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 5 } } }