PC-Compounds ::= { { id { id cid 53465633 }, 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 { s, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 2, 3, 4, 11, 7, 8, 12, 24, 16, 17, 42, 9, 27, 28, 10, 29, 30, 10, 31, 32, 33, 34, 12, 13, 14, 19, 35, 20, 21, 16, 25, 26, 36, 37, 38, 18, 39, 40, 22, 23, 24, 41, 22, 43, 23, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -21391, 10, -4 }, { -10958, 10, -4 }, { -31191, 10, -4 }, { -14435, 10, -4 }, { -30355, 10, -4 }, { 3996, 10, -3 }, { -3563, 10, -4 }, { -23605, 10, -4 }, { -7337, 10, -4 }, { -15291, 10, -4 }, { -30211, 10, -4 }, { -23866, 10, -4 }, { -44109, 10, -4 }, { -9462, 10, -4 }, { 61952, 10, -4 }, { 54392, 10, -4 }, { 33162, 10, -4 }, { 18315, 10, -4 }, { -51138, 10, -4 }, { -2173, 10, -4 }, { -2863, 10, -4 }, { 11715, 10, -4 }, { 11025, 10, -4 }, { -43858, 10, -4 }, { 58143, 10, -4 }, { 77144, 10, -4 }, { 5884, 10, -4 }, { -2606, 10, -4 }, { -32416, 10, -4 }, { -26753, 10, -4 }, { 1413, 10, -4 }, { -13692, 10, -4 }, { -21451, 10, -4 }, { -8529, 10, -4 }, { -4973, 10, -3 }, { 58993, 10, -4 }, { 57468, 10, -4 }, { 57416, 10, -4 }, { 36278, 10, -4 }, { 36155, 10, -4 }, { -61972, 10, -4 }, { 37196, 10, -4 }, { -716, 10, -3 }, { -84, 10, -2 }, { 1728, 10, -3 }, { 1603, 10, -3 }, { -48865, 10, -4 }, { 47487, 10, -4 }, { 6367, 10, -3 }, { 60444, 10, -4 }, { 8006, 10, -3 }, { 82241, 10, -4 }, { 80755, 10, -4 } }, y { { -10008, 10, -4 }, { -3625, 10, -4 }, { -1857, 10, -3 }, { -18239, 10, -4 }, { 23077, 10, -4 }, { 6089, 10, -4 }, { -28065, 10, -4 }, { -24118, 10, -4 }, { -40536, 10, -4 }, { -35014, 10, -4 }, { 2745, 10, -4 }, { 13206, 10, -4 }, { 239, 10, -3 }, { 14497, 10, -4 }, { -5098, 10, -4 }, { 776, 10, -3 }, { 18323, 10, -4 }, { 16991, 10, -4 }, { 12368, 10, -4 }, { 8592, 10, -4 }, { 21649, 10, -4 }, { 9839, 10, -4 }, { 22896, 10, -4 }, { 22399, 10, -4 }, { -16346, 10, -4 }, { -3206, 10, -4 }, { -23837, 10, -4 }, { -30297, 10, -4 }, { -28499, 10, -4 }, { -16615, 10, -4 }, { -46287, 10, -4 }, { -47056, 10, -4 }, { -42592, 10, -4 }, { -30666, 10, -4 }, { -5527, 10, -4 }, { -8118, 10, -4 }, { 15768, 10, -4 }, { 10805, 10, -4 }, { 26753, 10, -4 }, { 20911, 10, -4 }, { 12294, 10, -4 }, { 3784, 10, -4 }, { 3034, 10, -4 }, { 2633, 10, -3 }, { 52, 10, -2 }, { 28481, 10, -4 }, { 30413, 10, -4 }, { -18779, 10, -4 }, { -25502, 10, -4 }, { -13648, 10, -4 }, { 4649, 10, -4 }, { -12435, 10, -4 }, { -349, 10, -4 } }, z { { 13182, 10, -4 }, { 21004, 10, -4 }, { 19621, 10, -4 }, { 55, 10, -4 }, { -839, 10, -3 }, { 1125, 10, -4 }, { 2873, 10, -4 }, { -10094, 10, -4 }, { -5011, 10, -4 }, { -16677, 10, -4 }, { 4688, 10, -4 }, { -1815, 10, -4 }, { 4428, 10, -4 }, { -2156, 10, -4 }, { 4308, 10, -4 }, { 545, 10, -4 }, { -3168, 10, -4 }, { -2817, 10, -4 }, { -2233, 10, -4 }, { -12481, 10, -4 }, { 7836, 10, -4 }, { -12811, 10, -4 }, { 7507, 10, -4 }, { -8427, 10, -4 }, { -5357, 10, -4 }, { 4268, 10, -4 }, { -706, 10, -4 }, { 13537, 10, -4 }, { -5287, 10, -4 }, { -17391, 10, -4 }, { -816, 10, -3 }, { 1103, 10, -4 }, { -21594, 10, -4 }, { -24136, 10, -4 }, { 9283, 10, -4 }, { 1444, 10, -3 }, { 739, 10, -3 }, { -9559, 10, -4 }, { 3138, 10, -4 }, { -13412, 10, -4 }, { -2576, 10, -4 }, { 10667, 10, -4 }, { -20385, 10, -4 }, { 15943, 10, -4 }, { -20912, 10, -4 }, { 15372, 10, -4 }, { -13758, 10, -4 }, { -4747, 10, -4 }, { -2979, 10, -4 }, { -15723, 10, -4 }, { 11316, 10, -4 }, { 7226, 10, -4 }, { -567, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FD22100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 535926, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45688, 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 { "10483366 6 18269817861867365983", "107951 10 17676490514682108507", "11135609 149 16907465956125477927", "11524674 6 18343577421967470686", "11578080 2 17413586491465844921", "12422481 6 18193024662463266019", "12596602 18 13110960903941888908", "12633257 1 17700999852709225624", "12643181 29 18409444761968796930", "13004483 165 17622999514635860831", "13402501 40 18338800014191229414", "13583140 156 17558261296537241800", "14028597 1 17702676441076306505", "14114207 22 18189606142798920278", "14659021 117 17975963577890782242", "14866123 147 18339637940282545791", "15664445 248 17040063249009377373", "17859628 97 18408322172632556570", "20621476 51 18128532867928605702", "20721686 146 14563637792758107071", "21344244 246 18270391694993556519", "21703447 108 17552906734991587168", "21781055 127 18125467248584150109", "23419403 2 17323851761578300273", "23559900 14 18260827137722433024", "23728640 28 18337392755039768867", "3298306 158 18263081033030830463", "3383291 50 18413387631123077546", "338550 245 18261116287973617046", "38695281 34 18340483345013152317", "4015057 19 18129364042473562232", "4017518 198 18272368634180634342", "404807 14 16834331446092820174", "44062 13 18337111258566901938", "484985 159 18263067959130016854", "513202 73 18117004479874110139", "5265222 85 18334586775917764492", "532947 4 18197783197731214694", "5364581 5 18052522551396424024", "559249 180 18260544502919266904", "6138700 20 18336546014784491809", "70251023 43 17689712382635104835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51224, 10, -2 }, { 1271, 10, -2 }, { 402, 10, -2 }, { 137, 10, -2 }, { 2791, 10, -2 }, { 409, 10, -2 }, { -29, 10, -2 }, { -122, 10, -2 }, { -92, 10, -2 }, { -272, 10, -2 }, { 111, 10, -2 }, { -97, 10, -2 }, { 49, 10, -2 }, { 47, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1064187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 293, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 184, 17, 209, 142, 206, 220, 159, 191, 38, 161, 93, 201, 166, 136, 197, 55, 162, 122, 137, 172, 112, 108, 216, 169, 190, 195, 174, 199, 32, 61, 120, 43, 14, 185, 114, 205, 179, 123, 138, 214, 173, 204, 89, 110, 219, 193, 198, 8, 223, 75, 51, 26, 5, 187, 163, 152, 127, 202, 150, 140, 157, 88, 215, 189, 226, 97, 104, 80, 71, 153, 39, 41, 103, 217, 9, 12, 145, 181, 117, 40, 99, 135, 170, 24, 203, 211, 144, 85, 207, 154, 208, 134, 84, 7, 66, 86, 1, 192, 33, 94, 106, 218, 113, 155, 21, 126, 186, 78, 160, 42, 116, 111, 60, 58, 79, 131, 121, 81, 36, 56, 213, 4, 167, 182, 224, 151, 63, 178, 2, 96, 168, 139, 115, 62, 91, 210, 164, 129, 194, 52, 77, 49, 29, 183, 177, 72, 54, 92, 196, 156, 6, 31, 105, 82, 107, 158, 180, 45, 176, 225, 221, 132, 148, 188, 15, 65, 27, 175, 147, 100, 125, 87, 57, 18, 165, 109, 141, 133, 95, 13, 23, 25, 46, 35, 69, 76, 143, 146, 68, 64, 124, 34, 70, 118, 20, 44, 37, 119, 11, 83, 48, 101, 200, 59, 47, 90, 74, 149, 212, 53, 171, 222, 30, 67, 98, 128, 102, 22, 50, 130, 16, 19, 10, 73, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 1.45", "11 -0.01", "12 0.31", "13 -0.15", "16 0.27", "17 0.41", "18 -0.14", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "3 -0.65", "35 0.15", "4 -0.85", "41 0.15", "42 0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 -0.9", "7 0.36", "8 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 15 25 26 hydrophobe", "5 4 7 8 9 10 rings", "6 14 18 20 21 22 23 rings", "6 5 11 12 13 19 24 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 1 } } }