PC-Compounds ::= { { id { id cid 50913994 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { cl, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 25, 18, 19, 8, 9, 14, 12, 15, 45, 13, 18, 20, 19, 21, 52, 10, 12, 33, 13, 16, 17, 11, 34, 35, 15, 19, 36, 37, 38, 39, 40, 18, 41, 42, 43, 44, 46, 47, 48, 49, 50, 51, 25, 26, 22, 23, 53, 24, 54, 55, 27, 56, 57, 28, 29, 58, 30, 31, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 32, 69, 32, 70, 71 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 12, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 19, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 7, top 22, bottom 23, below 53, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 29477, 10, -4 }, { 26803, 10, -4 }, { -39143, 10, -4 }, { 1228, 10, -3 }, { -12764, 10, -4 }, { 37251, 10, -4 }, { -42352, 10, -4 }, { -312, 10, -4 }, { 22899, 10, -4 }, { -12, 10, -1 }, { -25063, 10, -4 }, { -52, 10, -4 }, { 37075, 10, -4 }, { 16881, 10, -4 }, { -23964, 10, -4 }, { 20897, 10, -4 }, { 22601, 10, -4 }, { 273, 10, -2 }, { -36153, 10, -4 }, { 47994, 10, -4 }, { -53448, 10, -4 }, { -48386, 10, -4 }, { -62866, 10, -4 }, { -59433, 10, -4 }, { 45548, 10, -4 }, { 61102, 10, -4 }, { -68177, 10, -4 }, { -5308, 10, -3 }, { -68205, 10, -4 }, { 56208, 10, -4 }, { 71765, 10, -4 }, { 69318, 10, -4 }, { -2241, 10, -4 }, { -10566, 10, -4 }, { -12667, 10, -4 }, { -27396, 10, -4 }, { 1456, 10, -4 }, { 7716, 10, -4 }, { 44362, 10, -4 }, { 40463, 10, -4 }, { 8932, 10, -4 }, { 21508, 10, -4 }, { -33226, 10, -4 }, { -22788, 10, -4 }, { -12287, 10, -4 }, { 11206, 10, -4 }, { 28639, 10, -4 }, { 21367, 10, -4 }, { 13266, 10, -4 }, { 24946, 10, -4 }, { 30424, 10, -4 }, { -38552, 10, -4 }, { -5894, 10, -3 }, { -42182, 10, -4 }, { -41662, 10, -4 }, { -7157, 10, -3 }, { -57702, 10, -4 }, { -65827, 10, -4 }, { 63196, 10, -4 }, { -75346, 10, -4 }, { -60146, 10, -4 }, { -73299, 10, -4 }, { -4658, 10, -3 }, { -47058, 10, -4 }, { -60774, 10, -4 }, { -62168, 10, -4 }, { -73968, 10, -4 }, { -75397, 10, -4 }, { 54474, 10, -4 }, { 81971, 10, -4 }, { 7762, 10, -3 } }, y { { -27357, 10, -4 }, { -8963, 10, -4 }, { 7586, 10, -4 }, { 12502, 10, -4 }, { 38714, 10, -4 }, { 1423, 10, -4 }, { 2923, 10, -4 }, { 19853, 10, -4 }, { 17233, 10, -4 }, { 10379, 10, -4 }, { 18267, 10, -4 }, { 31435, 10, -4 }, { 13888, 10, -4 }, { 10849, 10, -4 }, { 29939, 10, -4 }, { 9608, 10, -4 }, { 32385, 10, -4 }, { -191, 10, -4 }, { 9047, 10, -4 }, { -7959, 10, -4 }, { -6224, 10, -4 }, { -20676, 10, -4 }, { -5239, 10, -4 }, { -31333, 10, -4 }, { -21331, 10, -4 }, { -3434, 10, -4 }, { 8864, 10, -4 }, { -45237, 10, -4 }, { -2884, 10, -3 }, { -30178, 10, -4 }, { -1228, 10, -3 }, { -25653, 10, -4 }, { 23668, 10, -4 }, { 4929, 10, -4 }, { 2718, 10, -4 }, { 22325, 10, -4 }, { 28188, 10, -4 }, { 38763, 10, -4 }, { 13324, 10, -4 }, { 21739, 10, -4 }, { 7445, 10, -4 }, { 19834, 10, -4 }, { 35805, 10, -4 }, { 26413, 10, -4 }, { 46335, 10, -4 }, { 11922, 10, -4 }, { 12257, 10, -4 }, { -1241, 10, -4 }, { 3593, 10, -3 }, { 38333, 10, -4 }, { 34834, 10, -4 }, { 4312, 10, -4 }, { -3293, 10, -4 }, { -23274, 10, -4 }, { -21115, 10, -4 }, { -11735, 10, -4 }, { -8536, 10, -4 }, { -31472, 10, -4 }, { 6936, 10, -4 }, { 8904, 10, -4 }, { 15848, 10, -4 }, { 12583, 10, -4 }, { -46049, 10, -4 }, { -4738, 10, -3 }, { -52996, 10, -4 }, { -28124, 10, -4 }, { -19596, 10, -4 }, { -36991, 10, -4 }, { -40629, 10, -4 }, { -8761, 10, -4 }, { -32541, 10, -4 } }, z { { 444, 10, -3 }, { -20782, 10, -4 }, { -17598, 10, -4 }, { 1678, 10, -4 }, { -7856, 10, -4 }, { -2367, 10, -4 }, { 4983, 10, -4 }, { 2198, 10, -4 }, { 10852, 10, -4 }, { -731, 10, -4 }, { -1468, 10, -4 }, { -7849, 10, -4 }, { 531, 10, -3 }, { -12057, 10, -4 }, { -11281, 10, -4 }, { 24129, 10, -4 }, { 13806, 10, -4 }, { -12168, 10, -4 }, { -5776, 10, -4 }, { -655, 10, -4 }, { 3557, 10, -4 }, { 1922, 10, -4 }, { 15671, 10, -4 }, { 297, 10, -4 }, { 247, 10, -3 }, { -2156, 10, -4 }, { 17912, 10, -4 }, { -653, 10, -4 }, { -11979, 10, -4 }, { 4092, 10, -4 }, { -532, 10, -4 }, { 2591, 10, -4 }, { 12297, 10, -4 }, { -10144, 10, -4 }, { 7109, 10, -4 }, { 8474, 10, -4 }, { -18203, 10, -4 }, { -5733, 10, -4 }, { 13492, 10, -4 }, { -1583, 10, -4 }, { -18788, 10, -4 }, { -1633, 10, -3 }, { -11046, 10, -4 }, { -2161, 10, -3 }, { -14615, 10, -4 }, { 28697, 10, -4 }, { 31424, 10, -4 }, { 22648, 10, -4 }, { 1825, 10, -3 }, { 4931, 10, -4 }, { 21116, 10, -4 }, { 14304, 10, -4 }, { -5466, 10, -4 }, { 10612, 10, -4 }, { -6755, 10, -4 }, { 14329, 10, -4 }, { 24771, 10, -4 }, { 9187, 10, -4 }, { -4655, 10, -4 }, { 26187, 10, -4 }, { 20456, 10, -4 }, { 8981, 10, -4 }, { -9433, 10, -4 }, { 824, 10, -3 }, { -1408, 10, -4 }, { -21089, 10, -4 }, { -10961, 10, -4 }, { -13333, 10, -4 }, { 6529, 10, -4 }, { -1715, 10, -4 }, { 3852, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0308E2CA00000001" }, { 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 { 922178, 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 { 60895, 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 { "10169797 241 18125460814923139430", "10622 236 17460016401800023658", "11135609 12 18334861580214437893", "117089 54 18335989765318396539", "11796584 16 18119806903153096244", "11963148 33 18265326386547451918", "12107183 9 18340503205501501329", "12422481 6 17703795825275323639", "12522641 126 18188777292090006580", "12633257 1 16988554723434514237", "13560911 23 17132121238908754625", "1361 4 18337953394707389046", "13690498 29 18041841705726641765", "13782708 43 18412823581952914208", "14251751 18 18410856551150367602", "14251764 30 18409727378647140113", "14950920 106 17846501465398498265", "15019793 15 18124310760089108175", "15352257 5 18411138047818381107", "15361156 5 18114191864815973241", "15510800 12 18338781403939686775", "18608769 82 18409728448373656274", "19315092 285 18060143192692464299", "19841028 212 18198333147768573471", "20775438 99 17753613738971942442", "21033650 10 16516526582323472685", "23522609 53 18122942864597719713", "23559900 14 18263070055359075484", "25222932 49 18412822482768880062", "2748736 6 9799693675357756219", "312425 54 18202288030820892129", "316301 35 18411417340640079226", "32027 91 18411410722675822245", "439807 62 18261116222953008353", "463206 1 18260556657803575395", "465052 167 18201155452435017596", "5104073 3 17917717950294945225", "5718773 13 18410852178815865471", "636775 8 18270691849400215918", "6431902 208 18335417924492119598", "7970288 3 18336545010173945591", "8863177 126 18412542128334943594" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62875, 10, -2 }, { 1951, 10, -2 }, { 499, 10, -2 }, { 153, 10, -2 }, { 767, 10, -2 }, { 17, 10, -1 }, { 25, 10, -2 }, { 2169, 10, -2 }, { 27, 10, -1 }, { 331, 10, -2 }, { -38, 10, -2 }, { 82, 10, -2 }, { -64, 10, -2 }, { -11, 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 { 1287002, 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 { 3633, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 107, 165, 84, 157, 75, 188, 173, 163, 67, 164, 148, 63, 160, 169, 132, 29, 193, 26, 57, 121, 144, 161, 73, 44, 159, 87, 126, 190, 170, 41, 94, 105, 77, 130, 110, 39, 32, 37, 138, 112, 100, 64, 68, 82, 96, 83, 154, 62, 124, 47, 103, 167, 187, 80, 43, 88, 128, 191, 81, 182, 141, 98, 104, 186, 91, 117, 99, 28, 53, 152, 52, 158, 179, 176, 145, 102, 51, 106, 69, 76, 97, 36, 125, 140, 133, 27, 171, 31, 49, 150, 109, 101, 50, 38, 155, 93, 11, 119, 184, 189, 3, 136, 90, 181, 175, 129, 15, 174, 12, 23, 55, 137, 153, 2, 118, 113, 108, 185, 61, 54, 56, 168, 135, 95, 89, 71, 120, 34, 59, 66, 151, 114, 58, 131, 166, 17, 127, 146, 40, 180, 92, 45, 10, 14, 48, 177, 35, 60, 111, 25, 85, 9, 78, 72, 143, 21, 7, 149, 13, 65, 70, 5, 74, 79, 156, 115, 142, 122, 172, 4, 123, 22, 33, 116, 6, 162, 86, 42, 19, 192, 46, 30, 134, 183, 8, 16, 178, 147, 20, 24, 139, 18 } } } } }, 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 { "29", "1 -0.18", "11 0.06", "12 0.27", "13 0.3", "14 0.33", "15 0.27", "18 0.57", "19 0.57", "2 -0.57", "20 0.12", "21 0.3", "25 0.18", "26 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.81", "45 0.36", "5 -0.9", "52 0.37", "59 0.15", "6 -0.48", "69 0.15", "7 -0.73", "70 0.15", "71 0.15", "8 0.27", "9 0.27" } }, { 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 { 102, 10, -1 } }, { 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 { "12", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 7 donor", "3 24 28 29 hydrophobe", "3 9 16 17 hydrophobe", "6 20 25 26 30 31 32 rings", "6 4 6 9 13 14 18 rings", "6 5 8 10 11 12 15 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }