PC-Compounds ::= { { id { id cid 70354484 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 13, 7, 10, 16, 14, 19, 39, 22, 24, 6, 7, 8, 10, 12, 13, 9, 25, 26, 11, 27, 28, 15, 13, 29, 30, 14, 31, 32, 33, 34, 17, 35, 18, 36, 18, 37, 38, 20, 40, 41, 21, 22, 23, 42, 43, 24, 44, 45 }, order { double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -55308, 10, -4 }, { -33751, 10, -4 }, { 24905, 10, -4 }, { 69162, 10, -4 }, { -20514, 10, -4 }, { -12924, 10, -4 }, { -33294, 10, -4 }, { -16317, 10, -4 }, { -28568, 10, -4 }, { -21186, 10, -4 }, { -39591, 10, -4 }, { 1228, 10, -4 }, { -43845, 10, -4 }, { 10964, 10, -4 }, { -1934, 10, -3 }, { -44344, 10, -4 }, { -29569, 10, -4 }, { -4253, 10, -3 }, { 3387, 10, -3 }, { 48329, 10, -4 }, { 54261, 10, -4 }, { 56142, 10, -4 }, { 67635, 10, -4 }, { 74583, 10, -4 }, { -9335, 10, -4 }, { -11134, 10, -4 }, { -3255, 10, -3 }, { -25594, 10, -4 }, { -48376, 10, -4 }, { -36191, 10, -4 }, { 295, 10, -3 }, { 3535, 10, -4 }, { 8962, 10, -4 }, { 9047, 10, -4 }, { -9718, 10, -4 }, { -53849, 10, -4 }, { -28363, 10, -4 }, { -50493, 10, -4 }, { 26734, 10, -4 }, { 31994, 10, -4 }, { 32059, 10, -4 }, { 48565, 10, -4 }, { 52089, 10, -4 }, { 72467, 10, -4 }, { 85037, 10, -4 } }, y { { -11969, 10, -4 }, { 8029, 10, -4 }, { 566, 10, -4 }, { 11068, 10, -4 }, { -9773, 10, -4 }, { 1816, 10, -4 }, { -5808, 10, -4 }, { -24048, 10, -4 }, { -33094, 10, -4 }, { 12651, 10, -4 }, { -29836, 10, -4 }, { 2219, 10, -4 }, { -1516, 10, -3 }, { -144, 10, -4 }, { 26735, 10, -4 }, { 16741, 10, -4 }, { 35054, 10, -4 }, { 29996, 10, -4 }, { -1802, 10, -4 }, { -1188, 10, -4 }, { -11713, 10, -4 }, { 9879, 10, -4 }, { -1086, 10, -3 }, { 64, 10, -3 }, { -25708, 10, -4 }, { -26693, 10, -4 }, { -31769, 10, -4 }, { -43596, 10, -4 }, { -36035, 10, -4 }, { -32064, 10, -4 }, { -537, 10, -3 }, { 11838, 10, -4 }, { -9992, 10, -4 }, { 7341, 10, -4 }, { 30714, 10, -4 }, { 12572, 10, -4 }, { 45799, 10, -4 }, { 37044, 10, -4 }, { 9774, 10, -4 }, { -11683, 10, -4 }, { 5537, 10, -4 }, { -20616, 10, -4 }, { 18424, 10, -4 }, { -18941, 10, -4 }, { 1798, 10, -4 } }, z { { 7503, 10, -4 }, { 361, 10, -4 }, { -2357, 10, -4 }, { 4188, 10, -4 }, { -2817, 10, -4 }, { -5588, 10, -4 }, { 871, 10, -4 }, { -3466, 10, -4 }, { -5296, 10, -4 }, { -3609, 10, -4 }, { 4843, 10, -4 }, { -9812, 10, -4 }, { 4427, 10, -4 }, { 189, 10, -3 }, { -4809, 10, -4 }, { 3136, 10, -4 }, { -2128, 10, -4 }, { 1985, 10, -4 }, { 8866, 10, -4 }, { 4718, 10, -4 }, { -2167, 10, -4 }, { 7629, 10, -4 }, { -5877, 10, -4 }, { -2493, 10, -4 }, { -1174, 10, -3 }, { 5828, 10, -4 }, { -15443, 10, -4 }, { -4341, 10, -4 }, { 274, 10, -3 }, { 15022, 10, -4 }, { -17556, 10, -4 }, { -14558, 10, -4 }, { 6289, 10, -4 }, { 9689, 10, -4 }, { -7846, 10, -4 }, { 6181, 10, -4 }, { -2971, 10, -4 }, { 4051, 10, -4 }, { -6346, 10, -4 }, { 13267, 10, -4 }, { 16826, 10, -4 }, { -4685, 10, -4 }, { 12959, 10, -4 }, { -11247, 10, -4 }, { -5158, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0431863400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 427904, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45852, 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 { "10319926 262 18341319034085195762", "10411042 1 18122343751631284015", "10595046 47 18334012831090352806", "11056379 131 18409166610399909662", "11273773 42 17532395217401758180", "11273773 46 17914345580993562926", "11315181 36 18113900480948777684", "11524674 6 17132114653975466070", "11545043 162 18272647957230165570", "12107183 9 17902783073280374498", "12390115 104 18271251504032052289", "12616971 3 16877670058795627182", "13073987 5 18335134277084714586", "13140716 1 18122918783569763163", "14341114 176 18342459261987307912", "14844126 61 18336267933449487707", "14933364 13 18413390930564984136", "15042514 8 18337394937284088311", "15230672 131 18193840337099232270", "15537594 2 17603866659529326088", "17844677 252 18411705400608970992", "18927931 339 18411419544312106999", "19377110 9 17676475147779629936", "21033648 29 17774422946295825904", "21236236 1 18411981355745318375", "21792961 116 17775290431395759158", "220451 1 17968377854203130050", "2297311 6 18410859875586715686", "2303208 19 18060426815907202854", "23081809 10 17603585215129017794", "23522609 53 17750256750475863956", "23559900 14 18339632446960994609", "25147074 1 17822588186768920284", "2747138 104 18187937247366945098", "335352 9 18408600388657316247", "4073 2 18334297578938119018", "4169191 19 14619642684750858586", "4214541 1 18411698777479120236", "4409770 3 18335130991539942453", "497634 4 18187080659310638980", "5104073 3 18338222800967747890", "5265222 85 18271251642320397054", "5364581 5 18126551543764938408", "5969126 39 18200582709697965383", "6327066 14 18118396246946885805", "9896288 288 18335146354400921571", "9995097 60 18202283572544689614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4731, 10, -1 }, { 1745, 10, -2 }, { 357, 10, -2 }, { 84, 10, -2 }, { 3883, 10, -2 }, { 38, 10, -2 }, { 0, 10, 0 }, { -2, 10, -1 }, { 199, 10, -2 }, { -756, 10, -2 }, { -19, 10, -2 }, { 17, 10, -2 }, { -5, 10, -2 }, { 81, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1030145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2573, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 111, 67, 92, 120, 20, 104, 121, 59, 47, 63, 71, 14, 98, 94, 30, 55, 22, 60, 93, 66, 19, 33, 123, 113, 99, 65, 79, 101, 16, 35, 56, 82, 89, 38, 83, 1, 27, 118, 3, 15, 109, 23, 49, 112, 108, 18, 102, 24, 21, 13, 28, 40, 8, 37, 77, 62, 9, 122, 45, 72, 103, 32, 69, 80, 7, 6, 84, 39, 85, 107, 64, 115, 95, 87, 10, 70, 34, 48, 119, 12, 50, 26, 5, 29, 54, 11, 100, 88, 46, 90, 74, 68, 61, 4, 44, 106, 91, 17, 75, 41, 76, 114, 105, 52, 36, 42, 78, 51, 25, 58, 57, 116, 96, 53, 97, 43, 110, 117, 73, 86, 31, 124, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 -0.2", "11 0.06", "12 0.18", "13 0.59", "14 0.27", "15 -0.11", "16 -0.18", "17 -0.15", "18 -0.15", "19 0.41", "2 0.33", "20 -0.14", "21 -0.15", "22 0.16", "23 -0.15", "24 0.16", "3 -0.9", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.36", "4 -0.62", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.18", "6 -0.18", "7 -0.24", "8 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 3 donor", "1 4 acceptor", "5 2 5 6 7 10 rings", "6 2 10 15 16 17 18 rings", "6 4 20 21 22 23 24 rings", "6 5 7 8 9 11 13 rings" } } }, count { heavy-atom 24, 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 } } }