PC-Compounds ::= { { id { id cid 68884924 }, 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 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 17, 28, 34, 10, 16, 47, 15, 17, 48, 16, 18, 16, 19, 17, 21, 49, 18, 26, 27, 11, 12, 15, 35, 13, 14, 36, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 45, 46, 20, 20, 22, 23, 28, 29, 24, 50, 25, 51, 25, 52, 53, 54, 55, 56, 57, 58, 59, 31, 30, 60, 32, 33, 32, 61, 62, 63, 64, 65, 66, 67, 68 }, order { double, single, single, single, single, single, single, 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, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -39921, 10, -4 }, { -73895, 10, -4 }, { 27091, 10, -4 }, { -30261, 10, -4 }, { 48069, 10, -4 }, { 4407, 10, -3 }, { -52444, 10, -4 }, { 69451, 10, -4 }, { -8373, 10, -4 }, { 17424, 10, -4 }, { -3386, 10, -4 }, { 3395, 10, -4 }, { 5772, 10, -4 }, { 12701, 10, -4 }, { -17208, 10, -4 }, { 40335, 10, -4 }, { -40968, 10, -4 }, { 60886, 10, -4 }, { 56938, 10, -4 }, { 66006, 10, -4 }, { -65191, 10, -4 }, { 61695, 10, -4 }, { 79438, 10, -4 }, { 75038, 10, -4 }, { 83922, 10, -4 }, { 76709, 10, -4 }, { 70919, 10, -4 }, { -75677, 10, -4 }, { -67227, 10, -4 }, { -7975, 10, -3 }, { -882, 10, -2 }, { -90235, 10, -4 }, { -81943, 10, -4 }, { -85178, 10, -4 }, { -14287, 10, -4 }, { 22134, 10, -4 }, { 1931, 10, -4 }, { -11895, 10, -4 }, { -344, 10, -4 }, { 91, 10, -2 }, { 9515, 10, -4 }, { -192, 10, -4 }, { 7259, 10, -4 }, { 21146, 10, -4 }, { -18304, 10, -4 }, { -12928, 10, -4 }, { 24118, 10, -4 }, { -31842, 10, -4 }, { -51642, 10, -4 }, { 54942, 10, -4 }, { 86609, 10, -4 }, { 78455, 10, -4 }, { 94287, 10, -4 }, { 69913, 10, -4 }, { 8438, 10, -3 }, { 81684, 10, -4 }, { 71856, 10, -4 }, { 62192, 10, -4 }, { 79829, 10, -4 }, { -59582, 10, -4 }, { -9681, 10, -3 }, { -100044, 10, -4 }, { -82624, 10, -4 }, { -73713, 10, -4 }, { -9117, 10, -3 }, { -81968, 10, -4 }, { -8844, 10, -3 }, { -9332, 10, -3 } }, y { { 9779, 10, -4 }, { -20563, 10, -4 }, { -704, 10, -3 }, { -10508, 10, -4 }, { -13226, 10, -4 }, { 8697, 10, -4 }, { -6925, 10, -4 }, { -19284, 10, -4 }, { -1313, 10, -4 }, { 2054, 10, -4 }, { -11918, 10, -4 }, { 6143, 10, -4 }, { -5858, 10, -4 }, { 12202, 10, -4 }, { -7669, 10, -4 }, { -3733, 10, -4 }, { -1411, 10, -4 }, { -9594, 10, -4 }, { 11997, 10, -4 }, { 2914, 10, -4 }, { -953, 10, -4 }, { 24619, 10, -4 }, { 6474, 10, -4 }, { 28235, 10, -4 }, { 19155, 10, -4 }, { -28537, 10, -4 }, { -20023, 10, -4 }, { -7896, 10, -4 }, { 12001, 10, -4 }, { 18012, 10, -4 }, { -1885, 10, -4 }, { 11069, 10, -4 }, { 3186, 10, -3 }, { -26876, 10, -4 }, { 607, 10, -3 }, { 7454, 10, -4 }, { -19875, 10, -4 }, { -16692, 10, -4 }, { 14156, 10, -4 }, { -7, 10, -2 }, { -13836, 10, -4 }, { 85, 10, -3 }, { 20211, 10, -4 }, { 17016, 10, -4 }, { -913, 10, -4 }, { -17041, 10, -4 }, { -16218, 10, -4 }, { -19556, 10, -4 }, { -16373, 10, -4 }, { 31909, 10, -4 }, { -391, 10, -4 }, { 38156, 10, -4 }, { 21946, 10, -4 }, { -33549, 10, -4 }, { -23322, 10, -4 }, { -36338, 10, -4 }, { -10045, 10, -4 }, { -24931, 10, -4 }, { -25698, 10, -4 }, { 1795, 10, -3 }, { -6647, 10, -4 }, { 15632, 10, -4 }, { 31793, 10, -4 }, { 38428, 10, -4 }, { 36218, 10, -4 }, { -36855, 10, -4 }, { -2159, 10, -3 }, { -28307, 10, -4 } }, z { { 13458, 10, -4 }, { -9404, 10, -4 }, { -6354, 10, -4 }, { 7955, 10, -4 }, { 1296, 10, -4 }, { -7873, 10, -4 }, { 2723, 10, -4 }, { 9035, 10, -4 }, { 2368, 10, -4 }, { -12183, 10, -4 }, { -752, 10, -3 }, { 8777, 10, -4 }, { -1816, 10, -3 }, { -1741, 10, -4 }, { 1309, 10, -3 }, { -4214, 10, -4 }, { 8491, 10, -4 }, { 3236, 10, -4 }, { -5797, 10, -4 }, { -97, 10, -4 }, { 1342, 10, -4 }, { -9266, 10, -4 }, { 2027, 10, -4 }, { -7186, 10, -4 }, { -1534, 10, -4 }, { 623, 10, -4 }, { 234, 10, -2 }, { -4692, 10, -4 }, { 6095, 10, -4 }, { 4815, 10, -4 }, { -5973, 10, -4 }, { -122, 10, -3 }, { 9899, 10, -4 }, { -15416, 10, -4 }, { -3232, 10, -4 }, { -20501, 10, -4 }, { -2159, 10, -4 }, { -12527, 10, -4 }, { 15266, 10, -4 }, { 15185, 10, -4 }, { -24693, 10, -4 }, { -24479, 10, -4 }, { -6919, 10, -4 }, { 3315, 10, -4 }, { 2165, 10, -3 }, { 16808, 10, -4 }, { -3261, 10, -4 }, { 3628, 10, -4 }, { -953, 10, -4 }, { -13705, 10, -4 }, { 6441, 10, -4 }, { -9993, 10, -4 }, { 94, 10, -4 }, { -6356, 10, -4 }, { -5192, 10, -4 }, { 6483, 10, -4 }, { 27826, 10, -4 }, { 27832, 10, -4 }, { 26287, 10, -4 }, { 1088, 10, -3 }, { -10534, 10, -4 }, { -2265, 10, -4 }, { 20824, 10, -4 }, { 6885, 10, -4 }, { 5921, 10, -4 }, { -18585, 10, -4 }, { -24439, 10, -4 }, { -8229, 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 "041B19BC00000005" }, { 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 { 124643, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50828, 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 { "10533779 47 16878235164569820153", "11135926 11 16877943820343585043", "11181472 205 18340778035335499696", "11719270 70 17918277532303410270", "12082328 90 18411980270100015079", "12089408 11 18412825781387730307", "12373685 5 18410854377886951003", "14118638 360 15697731311342124775", "14251764 18 18411139155645214605", "14347424 109 18333731313148112592", "150020 25 13686299075889168829", "15131766 46 18122063371781648180", "15461852 350 18060142072186001879", "15554971 5 18410012135126434513", "15840311 113 18187369818057746972", "15979999 66 18059856194847812313", "16120349 18 18334293210449937724", "17686467 74 18337107982214087505", "19315958 150 17748832942888510962", "21095086 128 9871750183027375621", "2747138 104 14979962492515061451", "3633792 109 18260833683067027754", "395649 100 18338797918843658255", "44280117 145 18272651295147839383", "6009941 240 17531253906060065017", "99344 41 18341613694517332271" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65808, 10, -2 }, { 3662, 10, -2 }, { 282, 10, -2 }, { 137, 10, -2 }, { 3051, 10, -2 }, { 42, 10, -2 }, { -18, 10, -2 }, { 477, 10, -2 }, { -1, 10, -1 }, { -129, 10, -2 }, { 4, 10, -2 }, { -22, 10, -2 }, { -47, 10, -2 }, { -52, 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 { 1401864, 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 { 3641, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 43, 81, 15, 112, 121, 33, 104, 60, 132, 130, 91, 114, 30, 82, 142, 111, 35, 63, 125, 97, 64, 21, 75, 94, 13, 16, 47, 78, 51, 41, 36, 141, 135, 74, 84, 139, 62, 58, 90, 122, 100, 143, 107, 102, 79, 77, 144, 83, 3, 80, 44, 109, 103, 12, 32, 140, 113, 50, 92, 136, 45, 138, 98, 9, 134, 95, 127, 42, 56, 40, 59, 53, 126, 46, 99, 14, 20, 108, 118, 76, 124, 6, 86, 34, 38, 52, 7, 117, 29, 54, 115, 110, 65, 37, 23, 49, 18, 57, 101, 120, 106, 116, 55, 131, 1, 27, 66, 105, 137, 67, 17, 26, 85, 123, 4, 88, 28, 70, 129, 39, 133, 19, 72, 96, 25, 11, 93, 87, 2, 8, 73, 61, 24, 10, 31, 22, 69, 48, 119, 128, 68, 71, 89 } } } } }, 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 { "38", "1 -0.57", "10 0.37", "15 0.3", "16 0.72", "17 0.69", "18 0.41", "19 0.31", "2 -0.36", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.37", "28 0.08", "29 -0.15", "3 -0.87", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.14", "34 0.28", "4 -0.73", "47 0.4", "48 0.37", "49 0.37", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "7 -0.55", "8 -0.84" } }, { 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 { 102, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 7 donor", "4 3 5 6 16 cation", "6 19 20 22 23 24 25 rings", "6 21 28 29 30 31 32 rings", "6 5 6 16 18 19 20 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 34, 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 12 } } }