PC-Compounds ::= { { id { id cid 51346982 }, 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 { cl, 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 { { -22521, 10, -4 }, { -61795, 10, -4 }, { -4799, 10, -3 }, { -58231, 10, -4 }, { -70377, 10, -4 }, { 163, 10, -3 }, { -6593, 10, -4 }, { -20837, 10, -4 }, { -16334, 10, -4 }, { -69142, 10, -4 }, { 65872, 10, -4 }, { -3753, 10, -4 }, { 14958, 10, -4 }, { -15462, 10, -4 }, { 20569, 10, -4 }, { 3375, 10, -3 }, { 2253, 10, -3 }, { 41321, 10, -4 }, { 39233, 10, -4 }, { -13885, 10, -4 }, { -27907, 10, -4 }, { 35711, 10, -4 }, { -24753, 10, -4 }, { -38775, 10, -4 }, { -14887, 10, -4 }, { -781, 10, -3 }, { -37198, 10, -4 }, { 38036, 10, -4 }, { 45699, 10, -4 }, { 43308, 10, -4 }, { 5097, 10, -3 }, { 54885, 10, -4 }, { 49777, 10, -4 }, { 3529, 10, -4 }, { -6962, 10, -4 }, { 1498, 10, -3 }, { 18463, 10, -4 }, { -4305, 10, -4 }, { -29289, 10, -4 }, { 41473, 10, -4 }, { -48357, 10, -4 }, { -16166, 10, -4 }, { -2431, 10, -4 }, { 33023, 10, -4 }, { 46717, 10, -4 }, { 42378, 10, -4 }, { 56006, 10, -4 }, { 53882, 10, -4 }, { -79212, 10, -4 }, { -63944, 10, -4 } }, y { { -27177, 10, -4 }, { -14883, 10, -4 }, { -21506, 10, -4 }, { -4846, 10, -4 }, { -11549, 10, -4 }, { 17363, 10, -4 }, { 28266, 10, -4 }, { 40488, 10, -4 }, { 47853, 10, -4 }, { -27934, 10, -4 }, { 6663, 10, -4 }, { 9477, 10, -4 }, { 14996, 10, -4 }, { 1201, 10, -4 }, { 2327, 10, -4 }, { -15, 10, -4 }, { 25325, 10, -4 }, { 10313, 10, -4 }, { -1333, 10, -3 }, { -8089, 10, -4 }, { 2815, 10, -4 }, { 22983, 10, -4 }, { -15762, 10, -4 }, { -4855, 10, -4 }, { 28783, 10, -4 }, { 40358, 10, -4 }, { -14146, 10, -4 }, { -22823, 10, -4 }, { -16631, 10, -4 }, { -35617, 10, -4 }, { -29427, 10, -4 }, { 8296, 10, -4 }, { -38918, 10, -4 }, { 3071, 10, -4 }, { 16445, 10, -4 }, { -6018, 10, -4 }, { 35304, 10, -4 }, { -9431, 10, -4 }, { 9997, 10, -4 }, { 31149, 10, -4 }, { -3535, 10, -4 }, { 2063, 10, -3 }, { 43093, 10, -4 }, { -20414, 10, -4 }, { -9351, 10, -4 }, { -43008, 10, -4 }, { -31999, 10, -4 }, { -4888, 10, -3 }, { -271, 10, -2 }, { -31775, 10, -4 } }, z { { -1485, 10, -3 }, { -5761, 10, -4 }, { 85, 10, -4 }, { -15627, 10, -4 }, { 5463, 10, -4 }, { 5692, 10, -4 }, { 1675, 10, -4 }, { -9569, 10, -4 }, { 1205, 10, -4 }, { -14138, 10, -4 }, { -13618, 10, -4 }, { 16896, 10, -4 }, { 1737, 10, -4 }, { 12372, 10, -4 }, { 3349, 10, -4 }, { -57, 10, -3 }, { -3794, 10, -4 }, { -6103, 10, -4 }, { 1261, 10, -4 }, { 2085, 10, -4 }, { 18464, 10, -4 }, { -7712, 10, -4 }, { -2109, 10, -4 }, { 14267, 10, -4 }, { -9113, 10, -4 }, { 7822, 10, -4 }, { 3981, 10, -4 }, { -8889, 10, -4 }, { 13172, 10, -4 }, { -7131, 10, -4 }, { 14931, 10, -4 }, { -10255, 10, -4 }, { 4779, 10, -4 }, { 21993, 10, -4 }, { 24769, 10, -4 }, { 7457, 10, -4 }, { -5154, 10, -4 }, { -2818, 10, -4 }, { 26502, 10, -4 }, { -12001, 10, -4 }, { 19204, 10, -4 }, { -1609, 10, -3 }, { 16787, 10, -4 }, { -18234, 10, -4 }, { 21186, 10, -4 }, { -15033, 10, -4 }, { 24204, 10, -4 }, { 6148, 10, -4 }, { -16033, 10, -4 }, { -22133, 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 "030F7E2600000001" }, { 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 { 941421, 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 { 53266, 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 { "10622 236 18263917753127886850", "11135926 11 18191038978648978376", "11578080 2 18131058347005629216", "12422481 6 17979667566134603297", "12788726 201 18335138687351489400", "13004483 165 18413103970207959889", "13560911 43 18261109669218523826", "13631057 29 18340778096013921316", "13692114 37 17981599369621448169", "13911987 19 17609240170523620204", "14347332 77 18336829688810825472", "15183329 4 18341895225496850951", "15276724 80 18335143077067002805", "16067689 391 18054768621659783663", "16628084 112 18336267838881079067", "17134984 74 18267582596754837127", "17492 89 18337956671651118594", "17909252 39 18410288142552223192", "21033648 29 12397148193035423596", "21458453 9 12103558749426792207", "21478907 32 18410012104872090865", "21703447 108 18410001140268867072", "22223350 30 18199178486951883120", "23536364 44 18115854223402325805", "23559900 14 17912644897986045673", "23622692 118 18335981965999853514", "24771750 20 17320996655987841765", "3004659 81 18201724006334660651", "340366 18 17827932724082243588", "3534868 343 18334588970382822052", "44062 13 18046352929157884930", "463206 1 18193561292545788666", "70251023 43 18407759226799756850", "7164475 11 18336267856039797312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63735, 10, -2 }, { 1527, 10, -2 }, { 551, 10, -2 }, { 15, 10, -1 }, { 822, 10, -2 }, { 333, 10, -2 }, { -2, 10, -1 }, { -1498, 10, -2 }, { 372, 10, -2 }, { -77, 10, -2 }, { 8, 10, -1 }, { 42, 10, -2 }, { -36, 10, -2 }, { -24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1370906, 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 { 3531, 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, 40, 143, 154, 164, 58, 122, 152, 215, 166, 117, 180, 89, 118, 3, 79, 161, 183, 75, 197, 91, 207, 45, 212, 208, 145, 76, 155, 64, 198, 196, 129, 144, 113, 182, 177, 175, 174, 81, 205, 167, 44, 134, 104, 195, 169, 206, 103, 147, 190, 38, 150, 170, 111, 133, 109, 97, 160, 28, 217, 9, 90, 96, 116, 74, 216, 159, 68, 136, 157, 127, 186, 69, 120, 224, 92, 200, 46, 66, 99, 37, 114, 72, 84, 203, 119, 189, 178, 137, 98, 156, 102, 42, 61, 110, 71, 209, 191, 87, 130, 128, 51, 126, 86, 36, 106, 201, 142, 60, 221, 192, 179, 63, 193, 225, 158, 4, 163, 165, 162, 211, 47, 17, 67, 88, 33, 121, 176, 24, 62, 184, 85, 49, 210, 55, 5, 139, 131, 56, 95, 146, 20, 78, 173, 25, 101, 218, 219, 185, 94, 2, 27, 199, 14, 141, 172, 153, 82, 214, 149, 80, 168, 43, 107, 171, 29, 188, 223, 18, 35, 83, 105, 181, 112, 54, 34, 16, 140, 6, 77, 213, 202, 70, 187, 52, 204, 194, 73, 30, 57, 222, 12, 220, 48, 59, 124, 93, 32, 100, 7, 13, 41, 148, 8, 135, 115, 19, 11, 65, 26, 132, 123, 31, 125, 53, 15, 22, 10, 138, 50, 23, 39, 21, 151, 108 } } } } }, 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 -0.18", "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 0.18", "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 { "10", "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 } } }