PC-Compounds ::= { { id { id cid 50915159 }, 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 }, element { br, s, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 28, 28, 29, 29, 30, 30, 31, 31, 33 }, aid2 { 23, 3, 4, 5, 10, 27, 7, 12, 13, 25, 26, 9, 25, 26, 49, 50, 32, 14, 34, 35, 15, 17, 20, 21, 16, 36, 18, 19, 22, 37, 22, 32, 28, 29, 23, 38, 24, 39, 40, 27, 27, 41, 42, 43, 30, 44, 31, 45, 33, 46, 33, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, triple, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -2225, 10, -3 }, { -61827, 10, -4 }, { -48023, 10, -4 }, { -58266, 10, -4 }, { -70373, 10, -4 }, { 1629, 10, -4 }, { -6592, 10, -4 }, { -20836, 10, -4 }, { -1633, 10, -3 }, { -69227, 10, -4 }, { 65868, 10, -4 }, { -3754, 10, -4 }, { 14957, 10, -4 }, { -15465, 10, -4 }, { 20565, 10, -4 }, { 33745, 10, -4 }, { 2253, 10, -3 }, { 41317, 10, -4 }, { 39227, 10, -4 }, { -1389, 10, -3 }, { -27908, 10, -4 }, { 3571, 10, -3 }, { -2476, 10, -3 }, { -38779, 10, -4 }, { -14888, 10, -4 }, { -7806, 10, -4 }, { -37203, 10, -4 }, { 38027, 10, -4 }, { 45694, 10, -4 }, { 43297, 10, -4 }, { 50963, 10, -4 }, { 54881, 10, -4 }, { 49766, 10, -4 }, { 3528, 10, -4 }, { -6961, 10, -4 }, { 14977, 10, -4 }, { 18465, 10, -4 }, { -4302, 10, -4 }, { -29288, 10, -4 }, { 41473, 10, -4 }, { -48357, 10, -4 }, { -16168, 10, -4 }, { -2426, 10, -4 }, { 33013, 10, -4 }, { 46714, 10, -4 }, { 42364, 10, -4 }, { 55999, 10, -4 }, { 5387, 10, -3 }, { -79299, 10, -4 }, { -64056, 10, -4 } }, y { { -2831, 10, -3 }, { -14819, 10, -4 }, { -2145, 10, -3 }, { -4831, 10, -4 }, { -11419, 10, -4 }, { 17409, 10, -4 }, { 283, 10, -2 }, { 40486, 10, -4 }, { 47886, 10, -4 }, { -27887, 10, -4 }, { 6633, 10, -4 }, { 9561, 10, -4 }, { 15026, 10, -4 }, { 1272, 10, -4 }, { 2362, 10, -4 }, { 4, 10, -4 }, { 25335, 10, -4 }, { 10313, 10, -4 }, { -13305, 10, -4 }, { -8053, 10, -4 }, { 2908, 10, -4 }, { 22978, 10, -4 }, { -15738, 10, -4 }, { -4775, 10, -4 }, { 28782, 10, -4 }, { 40412, 10, -4 }, { -14099, 10, -4 }, { -22832, 10, -4 }, { -16568, 10, -4 }, { -35621, 10, -4 }, { -29359, 10, -4 }, { 828, 10, -3 }, { -38884, 10, -4 }, { 3171, 10, -4 }, { 16556, 10, -4 }, { -5969, 10, -4 }, { 3531, 10, -3 }, { -9394, 10, -4 }, { 10116, 10, -4 }, { 31128, 10, -4 }, { -3436, 10, -4 }, { 20606, 10, -4 }, { 43176, 10, -4 }, { -20453, 10, -4 }, { -9261, 10, -4 }, { -43039, 10, -4 }, { -31901, 10, -4 }, { -48841, 10, -4 }, { -27033, 10, -4 }, { -31778, 10, -4 } }, z { { -15986, 10, -4 }, { -5614, 10, -4 }, { 224, 10, -4 }, { -1553, 10, -3 }, { 5618, 10, -4 }, { 5663, 10, -4 }, { 1611, 10, -4 }, { -9672, 10, -4 }, { 1077, 10, -4 }, { -13918, 10, -4 }, { -13619, 10, -4 }, { 16894, 10, -4 }, { 1714, 10, -4 }, { 12398, 10, -4 }, { 3368, 10, -4 }, { -546, 10, -4 }, { -3852, 10, -4 }, { -6113, 10, -4 }, { 133, 10, -3 }, { 2143, 10, -4 }, { 18487, 10, -4 }, { -7764, 10, -4 }, { -2025, 10, -4 }, { 14317, 10, -4 }, { -9178, 10, -4 }, { 7718, 10, -4 }, { 4061, 10, -4 }, { -8789, 10, -4 }, { 13251, 10, -4 }, { -6989, 10, -4 }, { 15052, 10, -4 }, { -1026, 10, -3 }, { 4931, 10, -4 }, { 22011, 10, -4 }, { 24744, 10, -4 }, { 7505, 10, -4 }, { -5245, 10, -4 }, { -2742, 10, -4 }, { 26501, 10, -4 }, { -12081, 10, -4 }, { 19256, 10, -4 }, { -16127, 10, -4 }, { 16673, 10, -4 }, { -18141, 10, -4 }, { 2124, 10, -3 }, { -14866, 10, -4 }, { 24332, 10, -4 }, { 6333, 10, -4 }, { -15798, 10, -4 }, { -21906, 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 "0308E75700000002" }, { 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 { 943481, 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 { 5834, 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 { "10622 236 18264199228072981410", "11578080 2 18131058346984536688", "12107698 1 18262801753168082098", "12422481 6 17979947941589110681", "12788726 201 18335138687362045392", "13004483 165 18413103970202652657", "13560911 43 18261109669218523818", "13631057 29 18340778091724222268", "13692114 37 17981598274399499905", "13911987 19 17536901101514249868", "14347332 77 18336829688810825472", "15183329 4 18341613746219898239", "15276724 80 18334861602085017405", "16628084 112 18336829693581091963", "17134984 74 18267582596765386635", "17492 89 18337956671656380386", "17909252 39 18410007767066054304", "21033648 29 12397148193035430100", "21458453 9 12103558749426792199", "21478907 32 18409730629895386713", "21703447 108 18410001140268873568", "22223350 30 18199178486957157872", "23536364 44 18115854227697293101", "23559900 14 17912926372962743337", "23622692 118 18335981965999866506", "24771750 20 17320996655987841765", "3004659 81 18201724006334667139", "340366 18 17827932724076968844", "44062 13 18046351833941217954", "463206 1 18193561292551050418", "70251023 43 18407759226799750354", "7164475 11 18336267856034542048" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64142, 10, -2 }, { 1521, 10, -2 }, { 555, 10, -2 }, { 153, 10, -2 }, { 791, 10, -2 }, { 333, 10, -2 }, { -18, 10, -2 }, { -1468, 10, -2 }, { 339, 10, -2 }, { -77, 10, -2 }, { 9, 10, -1 }, { 4, 10, -1 }, { -4, 10, -1 }, { -245, 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 { 1373464, 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 { 3625, 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 { 2, 40, 178, 134, 126, 206, 75, 135, 53, 200, 204, 201, 110, 142, 41, 161, 141, 167, 210, 72, 207, 164, 95, 172, 129, 174, 30, 122, 107, 156, 186, 147, 94, 86, 169, 79, 34, 15, 139, 81, 191, 1, 131, 96, 124, 101, 117, 187, 33, 114, 199, 138, 155, 150, 49, 127, 102, 99, 173, 190, 195, 181, 88, 100, 109, 28, 112, 151, 185, 211, 48, 146, 113, 121, 87, 58, 168, 45, 203, 132, 197, 43, 184, 144, 152, 205, 26, 149, 8, 93, 145, 67, 73, 208, 84, 85, 123, 6, 165, 23, 104, 128, 177, 179, 57, 25, 37, 51, 196, 108, 202, 216, 148, 166, 13, 80, 162, 111, 160, 36, 22, 3, 153, 35, 31, 176, 83, 183, 92, 29, 55, 170, 214, 189, 143, 50, 188, 77, 46, 7, 59, 140, 158, 154, 171, 98, 194, 89, 64, 215, 105, 21, 115, 97, 136, 180, 5, 54, 130, 119, 62, 120, 4, 103, 157, 213, 78, 193, 52, 12, 11, 159, 106, 39, 68, 182, 71, 14, 70, 61, 175, 212, 69, 63, 56, 24, 125, 9, 47, 91, 10, 198, 90, 16, 42, 137, 38, 82, 60, 65, 116, 192, 27, 18, 20, 32, 163, 76, 66, 209, 44, 133, 19, 17, 74, 118 } } } } }, 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 { "46", "1 -0.11", "10 -0.98", "11 -0.56", "12 0.51", "13 0.1", "14 -0.14", "15 -0.15", "17 -0.15", "18 0.07", "2 1.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.11", "24 -0.15", "25 0.04", "26 0.04", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.27", "30 -0.15", "31 -0.15", "32 0.48", "33 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.42", "5 -0.65", "50 0.42", "6 -0.63", "7 0.46", "8 -0.34", "9 -0.34" } }, { 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 { 7, 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 { "11", "1 1 hydrophobe", "1 10 donor", "1 11 acceptor", "1 4 acceptor", "1 5 acceptor", "3 7 8 25 cation", "3 7 9 26 cation", "5 7 8 9 25 26 rings", "6 13 15 16 17 18 22 rings", "6 14 20 21 23 24 27 rings", "6 19 28 29 30 31 33 rings" } } }, count { heavy-atom 33, 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 } } }