PC-Compounds ::= { { id { id cid 60445269 }, 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 }, element { s, f, f, f, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31 }, aid2 { 18, 22, 32, 32, 32, 16, 17, 11, 11, 12, 13, 16, 14, 15, 17, 26, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 18, 19, 41, 42, 20, 21, 23, 43, 24, 44, 26, 27, 25, 45, 25, 46, 30, 29, 31, 47, 29, 31, 32, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, double, double, single, double, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 21913, 10, -4 }, { 80514, 10, -4 }, { 73062, 10, -4 }, { 83577, 10, -4 }, { -2019, 10, -4 }, { -4289, 10, -3 }, { 25972, 10, -4 }, { 36619, 10, -4 }, { -1092, 10, -3 }, { -33561, 10, -4 }, { 34432, 10, -4 }, { -24235, 10, -4 }, { -9256, 10, -4 }, { -3522, 10, -3 }, { -20174, 10, -4 }, { -682, 10, -4 }, { -43974, 10, -4 }, { 12737, 10, -4 }, { -57365, 10, -4 }, { -59348, 10, -4 }, { -68074, 10, -4 }, { 37327, 10, -4 }, { -7204, 10, -3 }, { -80766, 10, -4 }, { -82749, 10, -4 }, { 41826, 10, -4 }, { 449, 10, -2 }, { 61469, 10, -4 }, { 53898, 10, -4 }, { -96318, 10, -4 }, { 5697, 10, -3 }, { 74374, 10, -4 }, { -25609, 10, -4 }, { -24637, 10, -4 }, { 459, 10, -4 }, { -9529, 10, -4 }, { -34867, 10, -4 }, { -44979, 10, -4 }, { -1958, 10, -3 }, { -18889, 10, -4 }, { 11855, 10, -4 }, { 17886, 10, -4 }, { -51178, 10, -4 }, { -66649, 10, -4 }, { -73466, 10, -4 }, { -89025, 10, -4 }, { 4169, 10, -3 }, { 57468, 10, -4 }, { -97601, 10, -4 }, { -104156, 10, -4 }, { -97822, 10, -4 }, { 62729, 10, -4 } }, y { { 10883, 10, -4 }, { 8067, 10, -4 }, { -11659, 10, -4 }, { -8747, 10, -4 }, { 33958, 10, -4 }, { -26093, 10, -4 }, { -23578, 10, -4 }, { -20631, 10, -4 }, { 13116, 10, -4 }, { -4785, 10, -4 }, { -17571, 10, -4 }, { 16572, 10, -4 }, { -407, 10, -4 }, { 981, 10, -3 }, { -9955, 10, -4 }, { 22583, 10, -4 }, { -13839, 10, -4 }, { 18214, 10, -4 }, { -8436, 10, -4 }, { -201, 10, -4 }, { -11555, 10, -4 }, { 6316, 10, -4 }, { 4911, 10, -4 }, { -6445, 10, -4 }, { 1788, 10, -4 }, { -6879, 10, -4 }, { 16482, 10, -4 }, { 257, 10, -4 }, { -9908, 10, -4 }, { 7257, 10, -4 }, { 13452, 10, -4 }, { -2976, 10, -4 }, { 27435, 10, -4 }, { 13305, 10, -4 }, { -4544, 10, -4 }, { 553, 10, -4 }, { 1343, 10, -3 }, { 12345, 10, -4 }, { -11408, 10, -4 }, { -19772, 10, -4 }, { 11395, 10, -4 }, { 27164, 10, -4 }, { 2157, 10, -4 }, { -17938, 10, -4 }, { 11289, 10, -4 }, { -8929, 10, -4 }, { 26864, 10, -4 }, { -2018, 10, -3 }, { 16938, 10, -4 }, { 459, 10, -4 }, { 8583, 10, -4 }, { 21516, 10, -4 } }, z { { -14643, 10, -4 }, { 1779, 10, -3 }, { 23093, 10, -4 }, { 4349, 10, -4 }, { -10946, 10, -4 }, { -42, 10, -4 }, { -5025, 10, -4 }, { -23994, 10, -4 }, { -5792, 10, -4 }, { -2181, 10, -4 }, { -12045, 10, -4 }, { -10795, 10, -4 }, { -334, 10, -4 }, { -2667, 10, -4 }, { -5023, 10, -4 }, { -6374, 10, -4 }, { 113, 10, -4 }, { -1028, 10, -4 }, { 2971, 10, -4 }, { 14054, 10, -4 }, { -5404, 10, -4 }, { -6706, 10, -4 }, { 16763, 10, -4 }, { -2696, 10, -4 }, { 8388, 10, -4 }, { -6232, 10, -4 }, { -882, 10, -4 }, { 5891, 10, -4 }, { 66, 10, -4 }, { 11289, 10, -4 }, { 5415, 10, -4 }, { 1263, 10, -3 }, { -10694, 10, -4 }, { -21257, 10, -4 }, { -3101, 10, -4 }, { 10587, 10, -4 }, { 7671, 10, -4 }, { -6913, 10, -4 }, { -15879, 10, -4 }, { -34, 10, -3 }, { 746, 10, -3 }, { 2628, 10, -4 }, { 2082, 10, -3 }, { -14086, 10, -4 }, { 25446, 10, -4 }, { -9309, 10, -4 }, { -1197, 10, -4 }, { 473, 10, -4 }, { 6346, 10, -4 }, { 7776, 10, -4 }, { 22057, 10, -4 }, { 987, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039A525500000001" }, { 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 { 885043, 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 { 4068, 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 { "10429389 143 14979963545636123881", "11297750 10 17967802869193352844", "11973863 73 17458901536038606449", "12047536 79 16629413432229907621", "12144603 126 18260556666435727508", "12166972 35 16588023520288942596", "13383668 254 16987976385109559456", "13668630 136 14851604384054086266", "13782708 43 16734408190690749363", "14150023 79 9223241744912637624", "14251764 18 18130791178922890637", "14347424 109 18341331196900730696", "15183329 4 18339656606969413517", "1754911 235 8862947161237279107", "17852330 53 17702104660560043370", "19315958 150 17561089102551202207", "20105231 36 12757154585127017249", "21150785 3 10519988162324449185", "21304304 249 18187080655585714598", "21344244 246 14057267663635347952", "21403212 168 18412829075991487255", "21781051 124 15647348454273170457", "21792934 111 18410291402537986429", "21792961 116 17022892446828406685", "23576562 1 8934415442226830656", "24771293 8 18202003231302208135", "3383291 50 18186523211305691755", "3986486 107 10809615971048695698", "4093350 32 17275112695403703983", "4258327 124 13038897884779932777", "439807 62 17676488341217705080", "4516262 110 13470688140318220252", "5104073 3 18199750237434782480", "5470011 282 16008751321011397822", "59682541 52 12179843880143275248", "6126387 218 18341891875580856049", "6176135 31 18342175587666062782", "99344 41 18202566185651297775" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60215, 10, -2 }, { 2842, 10, -2 }, { 236, 10, -2 }, { 15, 10, -1 }, { 1339, 10, -2 }, { 49, 10, -2 }, { -22, 10, -2 }, { -603, 10, -2 }, { -1572, 10, -2 }, { -99, 10, -2 }, { 89, 10, -2 }, { -153, 10, -2 }, { -2, 10, -1 }, { -35, 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 { 1270982, 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 { 3427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 22, 35, 87, 65, 33, 24, 52, 88, 13, 91, 89, 70, 74, 61, 6, 3, 28, 81, 54, 96, 86, 25, 5, 78, 43, 46, 12, 19, 9, 53, 94, 21, 55, 17, 44, 8, 49, 58, 60, 85, 7, 10, 31, 76, 92, 68, 39, 34, 82, 93, 63, 40, 66, 11, 72, 75, 73, 69, 62, 42, 57, 50, 47, 30, 71, 56, 18, 15, 95, 77, 14, 80, 16, 38, 23, 45, 59, 48, 37, 41, 29, 32, 20, 79, 83, 4, 90, 36, 84, 51, 2, 26, 27, 67, 64 } } } } }, 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 { "39", "1 -0.33", "10 -0.66", "11 0.91", "12 0.3", "13 0.3", "14 0.3", "15 0.3", "16 0.57", "17 0.54", "18 0.29", "19 0.09", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.13", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.34", "30 0.14", "31 -0.15", "32 1.16", "4 -0.34", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.66" } }, { 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 { 92, 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 { "8", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "6 19 20 21 23 24 25 rings", "6 22 26 27 28 29 31 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 32, 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 3 } } }