PC-Compounds ::= { { id { id cid 46842456 }, 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 }, element { s, f, 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, 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 } }, 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, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38 }, aid2 { 19, 24, 35, 15, 23, 8, 9, 12, 14, 15, 53, 17, 20, 23, 10, 39, 40, 11, 41, 42, 11, 43, 44, 45, 46, 13, 47, 48, 14, 49, 50, 51, 52, 16, 18, 21, 18, 19, 54, 22, 25, 55, 56, 22, 57, 58, 26, 26, 27, 29, 30, 59, 28, 60, 61, 31, 32, 33, 62, 34, 63, 36, 64, 37, 65, 35, 66, 35, 67, 38, 68, 38, 69, 70 }, order { single, single, 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, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -27714, 10, -4 }, { -23274, 10, -4 }, { 20472, 10, -4 }, { -51497, 10, -4 }, { 67586, 10, -4 }, { 30339, 10, -4 }, { -28284, 10, -4 }, { 68307, 10, -4 }, { 80953, 10, -4 }, { 81769, 10, -4 }, { 90092, 10, -4 }, { 57216, 10, -4 }, { 53469, 10, -4 }, { 42479, 10, -4 }, { 19987, 10, -4 }, { 8294, 10, -4 }, { -15761, 10, -4 }, { -4167, 10, -4 }, { -14323, 10, -4 }, { -27573, 10, -4 }, { 9516, 10, -4 }, { -1714, 10, -4 }, { -40991, 10, -4 }, { -37408, 10, -4 }, { -26426, 10, -4 }, { -42281, 10, -4 }, { -40106, 10, -4 }, { -29957, 10, -4 }, { -13851, 10, -4 }, { -37936, 10, -4 }, { -18424, 10, -4 }, { -32069, 10, -4 }, { -12786, 10, -4 }, { -36871, 10, -4 }, { -24296, 10, -4 }, { -9002, 10, -4 }, { -22648, 10, -4 }, { -11116, 10, -4 }, { 60101, 10, -4 }, { 68233, 10, -4 }, { 82738, 10, -4 }, { 82827, 10, -4 }, { 80621, 10, -4 }, { 865, 10, -2 }, { 99229, 10, -4 }, { 93024, 10, -4 }, { 60143, 10, -4 }, { 48266, 10, -4 }, { 50139, 10, -4 }, { 62216, 10, -4 }, { 45789, 10, -4 }, { 40212, 10, -4 }, { 29315, 10, -4 }, { -4617, 10, -4 }, { -36741, 10, -4 }, { -19824, 10, -4 }, { 19038, 10, -4 }, { -477, 10, -4 }, { -48702, 10, -4 }, { -5012, 10, -3 }, { -406, 10, -2 }, { -4763, 10, -4 }, { -47803, 10, -4 }, { -16663, 10, -4 }, { -41009, 10, -4 }, { -2998, 10, -4 }, { -45828, 10, -4 }, { -24, 10, -4 }, { -24291, 10, -4 }, { -378, 10, -3 } }, y { { 7067, 10, -4 }, { -65196, 10, -4 }, { -11592, 10, -4 }, { -7923, 10, -4 }, { -3301, 10, -4 }, { 7539, 10, -4 }, { -7973, 10, -4 }, { -1179, 10, -4 }, { -7, 10, -3 }, { -7248, 10, -4 }, { -6488, 10, -4 }, { 4748, 10, -4 }, { -1148, 10, -4 }, { 6832, 10, -4 }, { -1837, 10, -4 }, { 397, 10, -4 }, { -2412, 10, -4 }, { -4526, 10, -4 }, { 461, 10, -3 }, { -20559, 10, -4 }, { 7427, 10, -4 }, { 9469, 10, -4 }, { -231, 10, -3 }, { 16772, 10, -4 }, { -32461, 10, -4 }, { 11824, 10, -4 }, { 30922, 10, -4 }, { 40578, 10, -4 }, { -37099, 10, -4 }, { -3888, 10, -3 }, { 43422, 10, -4 }, { 467, 10, -2 }, { -48157, 10, -4 }, { -49937, 10, -4 }, { -54576, 10, -4 }, { 52389, 10, -4 }, { 55666, 10, -4 }, { 58512, 10, -4 }, { -609, 10, -3 }, { 9503, 10, -4 }, { 10757, 10, -4 }, { -414, 10, -3 }, { -17714, 10, -4 }, { -1838, 10, -4 }, { -638, 10, -4 }, { -16581, 10, -4 }, { 15283, 10, -4 }, { 4543, 10, -4 }, { -11527, 10, -4 }, { -1385, 10, -4 }, { 17119, 10, -4 }, { 2305, 10, -4 }, { 15686, 10, -4 }, { -9433, 10, -4 }, { -21703, 10, -4 }, { -20701, 10, -4 }, { 11137, 10, -4 }, { 14779, 10, -4 }, { 17972, 10, -4 }, { 33993, 10, -4 }, { 31762, 10, -4 }, { -32351, 10, -4 }, { -35403, 10, -4 }, { 3876, 10, -3 }, { 44581, 10, -4 }, { -51792, 10, -4 }, { -54939, 10, -4 }, { 54605, 10, -4 }, { 60433, 10, -4 }, { 65492, 10, -4 } }, z { { 19742, 10, -4 }, { 18099, 10, -4 }, { -23833, 10, -4 }, { -10075, 10, -4 }, { 3833, 10, -4 }, { -1521, 10, -3 }, { -8444, 10, -4 }, { 18285, 10, -4 }, { -115, 10, -3 }, { 21949, 10, -4 }, { 9185, 10, -4 }, { -2454, 10, -4 }, { -16062, 10, -4 }, { -23019, 10, -4 }, { -16132, 10, -4 }, { -7779, 10, -4 }, { -3979, 10, -4 }, { -11725, 10, -4 }, { 8155, 10, -4 }, { -15952, 10, -4 }, { 4117, 10, -4 }, { 12078, 10, -4 }, { -6794, 10, -4 }, { 9158, 10, -4 }, { -6872, 10, -4 }, { -2297, 10, -4 }, { 13391, 10, -4 }, { 7962, 10, -4 }, { -3007, 10, -4 }, { -23, 10, -2 }, { 15275, 10, -4 }, { -4391, 10, -4 }, { 5427, 10, -4 }, { 6135, 10, -4 }, { 9999, 10, -4 }, { 10235, 10, -4 }, { -9432, 10, -4 }, { -2119, 10, -4 }, { 23611, 10, -4 }, { 20813, 10, -4 }, { -1398, 10, -4 }, { -11133, 10, -4 }, { 25005, 10, -4 }, { 30206, 10, -4 }, { 10648, 10, -4 }, { 6067, 10, -4 }, { -339, 10, -3 }, { 3895, 10, -4 }, { -1476, 10, -3 }, { -22667, 10, -4 }, { -24801, 10, -4 }, { -32733, 10, -4 }, { -9255, 10, -4 }, { -21387, 10, -4 }, { -21897, 10, -4 }, { -23636, 10, -4 }, { 7784, 10, -4 }, { 21498, 10, -4 }, { -8559, 10, -4 }, { 10052, 10, -4 }, { 24334, 10, -4 }, { -6568, 10, -4 }, { -5231, 10, -4 }, { 24932, 10, -4 }, { -10194, 10, -4 }, { 8413, 10, -4 }, { 9695, 10, -4 }, { 1593, 10, -3 }, { -19052, 10, -4 }, { -6045, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.08.11" }, value sval "02CAC25800000005" }, { 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 { 1115469, 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 { 45681, 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 { "10074138 170 18412261710163086060", "11007060 377 18271528576525138978", "11488393 25 17258787439091485745", "11578080 2 16093689883058773015", "12988421 55 18056490443214196145", "14004853 49 18052546460650204825", "14856354 85 18413106190880242558", "15326921 28 18121772829849504092", "15463212 79 18196662795936307621", "15684970 41 18119249712413196713", "18393751 57 18194988269840001041", "18470217 77 18271799172808222408", "19246450 95 17759513379744855338", "21033648 29 18126582123562949892", "21133410 221 17701792519559232424", "21304303 282 18339635625236417182", "21639891 77 18264770046379939687", "3418910 222 18049733107566023620", "3504750 166 18335697214026470956", "42626532 9 18120655996280318851", "9981440 41 18120673335358893033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75192, 10, -2 }, { 1645, 10, -2 }, { 933, 10, -2 }, { 2, 10, 0 }, { 5985, 10, -2 }, { 153, 10, -2 }, { 8, 10, -2 }, { 165, 10, -2 }, { -53, 10, -1 }, { -1933, 10, -2 }, { -308, 10, -2 }, { 186, 10, -2 }, { 14, 10, -2 }, { -69, 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 { 1607331, 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 { 4193, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.08.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 123, 80, 92, 22, 69, 139, 198, 195, 23, 173, 99, 76, 51, 124, 106, 169, 111, 211, 135, 129, 112, 98, 199, 194, 145, 205, 102, 122, 114, 75, 130, 6, 217, 66, 183, 132, 209, 201, 74, 219, 9, 187, 220, 85, 101, 29, 4, 62, 222, 149, 141, 155, 104, 181, 168, 61, 190, 33, 182, 47, 185, 174, 57, 186, 2, 215, 152, 134, 54, 20, 45, 171, 192, 207, 206, 105, 100, 125, 216, 150, 42, 88, 146, 3, 68, 210, 179, 133, 147, 64, 10, 41, 121, 184, 89, 148, 218, 71, 137, 37, 204, 27, 138, 165, 208, 24, 159, 63, 214, 46, 87, 196, 172, 50, 128, 117, 86, 189, 90, 21, 180, 109, 116, 213, 52, 140, 95, 93, 81, 127, 103, 70, 154, 77, 177, 164, 25, 26, 72, 221, 136, 200, 18, 79, 212, 156, 193, 176, 110, 13, 178, 7, 160, 167, 78, 49, 175, 84, 40, 170, 107, 157, 163, 15, 113, 118, 131, 35, 191, 59, 67, 144, 120, 36, 60, 39, 162, 166, 1, 202, 14, 223, 91, 73, 11, 28, 108, 53, 203, 197, 16, 158, 97, 44, 43, 153, 19, 151, 31, 96, 48, 94, 83, 55, 142, 38, 161, 32, 126, 119, 58, 17, 188, 115, 8, 143, 30, 65, 12, 82, 56, 34 } } } } }, 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 { "49", "1 -0.2", "12 0.27", "14 0.3", "15 0.54", "16 0.09", "17 0.12", "18 -0.15", "19 0.1", "2 -0.19", "20 0.44", "21 -0.15", "22 -0.15", "23 0.62", "24 -0.04", "25 -0.14", "26 -0.14", "27 0.28", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.57", "5 -0.81", "53 0.37", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.48", "70 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 { 114, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 5 8 9 10 11 rings", "6 16 17 18 19 21 22 rings", "6 25 29 30 33 34 35 rings", "6 28 31 32 36 37 38 rings", "7 1 7 17 19 23 24 26 rings" } } }, count { heavy-atom 38, 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 2 } } }