PC-Compounds ::= { { id { id cid 92258 }, 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 }, element { o, o, o, o, n, n, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 32, 11, 12, 14, 7, 11, 25, 14, 34, 35, 8, 12, 20, 9, 21, 22, 14, 23, 24, 11, 13, 26, 27, 15, 16, 17, 28, 18, 29, 19, 30, 19, 31, 33 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 12, below 20, 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 }, conformers { { x { { 26975, 10, -4 }, { -7493, 10, -4 }, { 41526, 10, -4 }, { 28056, 10, -4 }, { 6062, 10, -4 }, { 31024, 10, -4 }, { 18572, 10, -4 }, { 21552, 10, -4 }, { 24688, 10, -4 }, { -17595, 10, -4 }, { -6087, 10, -4 }, { 30197, 10, -4 }, { -28019, 10, -4 }, { 28095, 10, -4 }, { -26805, 10, -4 }, { -38696, 10, -4 }, { -36463, 10, -4 }, { -48353, 10, -4 }, { -47237, 10, -4 }, { 17608, 10, -4 }, { 30126, 10, -4 }, { 13064, 10, -4 }, { 16064, 10, -4 }, { 33233, 10, -4 }, { 6286, 10, -4 }, { -14039, 10, -4 }, { -22107, 10, -4 }, { -18436, 10, -4 }, { -39651, 10, -4 }, { -3559, 10, -3 }, { -56739, 10, -4 }, { 34711, 10, -4 }, { -54754, 10, -4 }, { 30923, 10, -4 }, { 33422, 10, -4 } }, y { { -22871, 10, -4 }, { -15767, 10, -4 }, { -18875, 10, -4 }, { 28754, 10, -4 }, { -13057, 10, -4 }, { 34325, 10, -4 }, { -11964, 10, -4 }, { 2565, 10, -4 }, { 11662, 10, -4 }, { -15758, 10, -4 }, { -14892, 10, -4 }, { -18027, 10, -4 }, { -5087, 10, -4 }, { 25628, 10, -4 }, { 7026, 10, -4 }, { -7518, 10, -4 }, { 16909, 10, -4 }, { 2366, 10, -4 }, { 14579, 10, -4 }, { -17922, 10, -4 }, { 2652, 10, -4 }, { 6679, 10, -4 }, { 12286, 10, -4 }, { 7876, 10, -4 }, { -12243, 10, -4 }, { -15418, 10, -4 }, { -257, 10, -2 }, { 8945, 10, -4 }, { -16988, 10, -4 }, { 26422, 10, -4 }, { 554, 10, -4 }, { -26865, 10, -4 }, { 22276, 10, -4 }, { 31448, 10, -4 }, { 44003, 10, -4 } }, z { { 15268, 10, -4 }, { -16243, 10, -4 }, { -1584, 10, -4 }, { -13234, 10, -4 }, { 2413, 10, -4 }, { 8901, 10, -4 }, { -4659, 10, -4 }, { -8553, 10, -4 }, { 3359, 10, -4 }, { 5768, 10, -4 }, { -4071, 10, -4 }, { 3038, 10, -4 }, { 3713, 10, -4 }, { -1354, 10, -4 }, { 10376, 10, -4 }, { -4815, 10, -4 }, { 8473, 10, -4 }, { -672, 10, -3 }, { -76, 10, -4 }, { -13824, 10, -4 }, { -15418, 10, -4 }, { -14172, 10, -4 }, { 1009, 10, -3 }, { 9073, 10, -4 }, { 12535, 10, -4 }, { 1614, 10, -3 }, { 4622, 10, -4 }, { 17033, 10, -4 }, { -1005, 10, -3 }, { 13639, 10, -4 }, { -13379, 10, -4 }, { 19787, 10, -4 }, { -1561, 10, -4 }, { 18635, 10, -4 }, { 7023, 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 "0001686200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 364887, 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 { 40658, 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 { "10366900 7 17676494886901000971", "10498660 4 18199472254087485953", "12166972 35 18059009480203361947", "12403260 363 18341607071655967503", "12507557 5 18338796715440048787", "12616971 3 18201719531790751351", "12633257 1 18195818375216831281", "13583140 156 18113627742284064403", "13590594 115 18263650554764658720", "14178342 30 17825670225077528386", "14251764 38 18413387618718268945", "14466204 15 17973715883485420602", "15295992 7 18187660063362925011", "15848702 68 18409445856431103060", "17492 89 18413108385656919359", "17802600 8 18337107848378647661", "18335252 114 17904473005820770797", "192875 21 18200873955271495977", "20281475 54 8502368915287351839", "20671657 1 18412828014375091868", "20681677 76 18334302010763950931", "20715895 44 18053659184326045561", "21033648 29 17095517362743139549", "21860390 5 18271534095773808238", "21864079 5 18200328649228511793", "22749437 52 18339082691442693969", "22892500 29 18187083923106300126", "23559900 14 18342173341171203075", "345986 75 17100854241576121082", "351380 180 18338795611717804127", "474 4 18187925157044256788", "5104073 3 18408328787520145747", "5895379 119 17559689338518372504", "67856867 119 18341322370768434089", "84936 182 18269275823587033560", "9971528 1 18199466572019943662", "9981440 41 18049715514767211962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35757, 10, -2 }, { 946, 10, -2 }, { 335, 10, -2 }, { 115, 10, -2 }, { 579, 10, -2 }, { 238, 10, -2 }, { 5, 10, -2 }, { 304, 10, -2 }, { 2, 10, -2 }, { -441, 10, -2 }, { -29, 10, -2 }, { -16, 10, -2 }, { -4, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 730367, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2049, 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, 104, 110, 222, 68, 179, 94, 224, 73, 194, 27, 96, 186, 84, 215, 31, 152, 132, 185, 86, 208, 105, 59, 184, 173, 212, 217, 188, 47, 8, 198, 41, 225, 89, 78, 156, 97, 209, 219, 7, 168, 123, 91, 109, 108, 118, 189, 153, 138, 93, 76, 77, 90, 161, 177, 124, 216, 172, 57, 158, 196, 113, 178, 128, 181, 37, 129, 127, 211, 74, 175, 33, 51, 190, 9, 32, 140, 72, 70, 183, 201, 79, 63, 35, 58, 49, 134, 10, 191, 142, 163, 192, 115, 125, 60, 92, 80, 66, 11, 182, 95, 200, 38, 180, 143, 12, 62, 170, 130, 99, 145, 117, 65, 4, 18, 101, 43, 171, 67, 133, 15, 164, 114, 218, 157, 71, 206, 19, 100, 147, 160, 36, 87, 204, 119, 213, 75, 17, 26, 214, 135, 16, 210, 167, 45, 69, 149, 146, 121, 20, 85, 207, 202, 30, 131, 126, 29, 154, 169, 24, 103, 162, 195, 53, 40, 21, 61, 137, 83, 139, 148, 25, 221, 159, 50, 98, 120, 39, 82, 102, 150, 144, 14, 193, 23, 42, 203, 136, 176, 197, 13, 64, 52, 56, 46, 6, 112, 220, 165, 111, 48, 88, 155, 199, 205, 54, 141, 174, 2, 3, 122, 106, 81, 22, 34, 151, 166, 28, 187, 55, 44, 116, 223, 5, 107 } } } } }, 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 -0.65", "10 0.2", "11 0.57", "12 0.66", "13 -0.14", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "25 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.5", "33 0.15", "34 0.37", "35 0.37", "4 -0.57", "5 -0.73", "6 -0.8", "7 0.36", "9 0.06" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 1 3 12 anion", "6 13 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 4 } } }