PC-Compounds ::= { { id { id cid 68827616 }, 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 }, element { s, o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 26, 29, 11, 12, 22, 56, 22, 27, 29, 7, 8, 11, 31, 9, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 40, 41, 13, 17, 18, 20, 15, 16, 42, 43, 18, 19, 21, 22, 44, 19, 45, 46, 47, 23, 24, 25, 48, 49, 26, 50, 28, 51, 52, 53, 54, 27, 28, 55, 30, 57, 58, 59 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 14, top 21, bottom 22, below 44, parity any, type tetrahedral } }, 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 }, conformers { { x { { 30781, 10, -4 }, { 9292, 10, -4 }, { -4438, 10, -3 }, { -49118, 10, -4 }, { 35075, 10, -4 }, { 30664, 10, -4 }, { 35202, 10, -4 }, { 38514, 10, -4 }, { 50145, 10, -4 }, { 52259, 10, -4 }, { 15633, 10, -4 }, { -3211, 10, -4 }, { -5794, 10, -4 }, { -42524, 10, -4 }, { -28825, 10, -4 }, { -51645, 10, -4 }, { -13434, 10, -4 }, { -18601, 10, -4 }, { -26241, 10, -4 }, { 4689, 10, -4 }, { -66497, 10, -4 }, { -4827, 10, -3 }, { 11081, 10, -4 }, { 8246, 10, -4 }, { -75861, 10, -4 }, { 21192, 10, -4 }, { 24941, 10, -4 }, { 18319, 10, -4 }, { 3887, 10, -3 }, { 49497, 10, -4 }, { 33931, 10, -4 }, { 33327, 10, -4 }, { 30151, 10, -4 }, { 33897, 10, -4 }, { 39113, 10, -4 }, { 55868, 10, -4 }, { 5355, 10, -3 }, { 5666, 10, -3 }, { 59124, 10, -4 }, { 13064, 10, -4 }, { 12209, 10, -4 }, { -41824, 10, -4 }, { -47153, 10, -4 }, { -49902, 10, -4 }, { -11603, 10, -4 }, { -20716, 10, -4 }, { -34129, 10, -4 }, { -68786, 10, -4 }, { -68546, 10, -4 }, { 8329, 10, -4 }, { 3345, 10, -4 }, { -74756, 10, -4 }, { -73971, 10, -4 }, { -86266, 10, -4 }, { 21033, 10, -4 }, { -42329, 10, -4 }, { 45555, 10, -4 }, { 57673, 10, -4 }, { 53702, 10, -4 } }, y { { 2874, 10, -3 }, { -19529, 10, -4 }, { 18169, 10, -4 }, { 21059, 10, -4 }, { 33657, 10, -4 }, { -28962, 10, -4 }, { -17778, 10, -4 }, { -4095, 10, -3 }, { -20283, 10, -4 }, { -35222, 10, -4 }, { -31133, 10, -4 }, { -16628, 10, -4 }, { -4621, 10, -4 }, { -839, 10, -3 }, { -11252, 10, -4 }, { -1125, 10, -4 }, { -25949, 10, -4 }, { -1933, 10, -4 }, { -23261, 10, -4 }, { 5193, 10, -4 }, { -316, 10, -3 }, { 13725, 10, -4 }, { 10739, 10, -4 }, { 8976, 10, -4 }, { 379, 10, -3 }, { 20235, 10, -4 }, { 24198, 10, -4 }, { 18436, 10, -4 }, { 36741, 10, -4 }, { 46517, 10, -4 }, { -2653, 10, -3 }, { -7853, 10, -4 }, { -18435, 10, -4 }, { -44975, 10, -4 }, { -49058, 10, -4 }, { -14448, 10, -4 }, { -17299, 10, -4 }, { -4023, 10, -3 }, { -36628, 10, -4 }, { -39665, 10, -4 }, { -33331, 10, -4 }, { -2679, 10, -4 }, { -17931, 10, -4 }, { -517, 10, -3 }, { -35305, 10, -4 }, { 743, 10, -3 }, { -30586, 10, -4 }, { -13885, 10, -4 }, { 594, 10, -4 }, { 7939, 10, -4 }, { 4625, 10, -4 }, { 1467, 10, -3 }, { 459, 10, -4 }, { 1435, 10, -4 }, { 21306, 10, -4 }, { 27761, 10, -4 }, { 54782, 10, -4 }, { 41766, 10, -4 }, { 50773, 10, -4 } }, z { { 17208, 10, -4 }, { 10168, 10, -4 }, { 12955, 10, -4 }, { -9039, 10, -4 }, { -7744, 10, -4 }, { 5167, 10, -4 }, { -4158, 10, -4 }, { -67, 10, -4 }, { -5903, 10, -4 }, { -3386, 10, -4 }, { 5045, 10, -4 }, { 5317, 10, -4 }, { -1294, 10, -4 }, { -9491, 10, -4 }, { -4338, 10, -4 }, { 682, 10, -4 }, { 7101, 10, -4 }, { -6122, 10, -4 }, { 2273, 10, -4 }, { -3254, 10, -4 }, { -2836, 10, -4 }, { 733, 10, -4 }, { 7862, 10, -4 }, { -16153, 10, -4 }, { 6971, 10, -4 }, { 5675, 10, -4 }, { -7199, 10, -4 }, { -18257, 10, -4 }, { 4436, 10, -4 }, { 7649, 10, -4 }, { 15371, 10, -4 }, { -5, 10, -4 }, { -13871, 10, -4 }, { -9168, 10, -4 }, { 7258, 10, -4 }, { 1403, 10, -4 }, { -15869, 10, -4 }, { -12068, 10, -4 }, { 5043, 10, -4 }, { 11429, 10, -4 }, { -5156, 10, -4 }, { -18848, 10, -4 }, { -12363, 10, -4 }, { 10741, 10, -4 }, { 12313, 10, -4 }, { -1125, 10, -3 }, { 3768, 10, -4 }, { -2867, 10, -4 }, { -12938, 10, -4 }, { 17997, 10, -4 }, { -24837, 10, -4 }, { 6604, 10, -4 }, { 17226, 10, -4 }, { 4517, 10, -4 }, { -28377, 10, -4 }, { 12874, 10, -4 }, { 13649, 10, -4 }, { 13166, 10, -4 }, { -1522, 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 "041A39E000000001" }, { 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 { 755619, 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 { 50878, 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 { "10050765 1 18338796827473916267", "10675989 125 18340207496380913128", "1100329 8 18196378013449767728", "11049842 53 17897460595167191372", "11331351 85 17701252525830960590", "11582403 64 17128727205053247544", "12166972 35 18271525282770240747", "12422481 6 17824233060548782264", "12717326 120 16010177469329229267", "12788726 201 17686056094325233498", "13533116 47 18412263947835519255", "13540713 4 18187367692239567067", "13590594 115 18193563255034678353", "13757389 114 17399526014269322996", "14068700 675 18128533765048762882", "14739800 52 18059568144122605705", "14849402 71 18410020905381302153", "14955137 171 18123196710117756955", "15081414 286 18125162628418733463", "15230672 131 17976538640602245124", "15439362 3 18410291458287561218", "15475509 8 17912377436939417607", "15664445 248 18200603475765127870", "15684973 49 17688878957105617132", "15927050 60 18197214969774916766", "1601671 61 18193835946940671815", "17980427 23 17772757074146487867", "17980427 26 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value fvec { { 59865, 10, -2 }, { 1403, 10, -2 }, { 58, 10, -1 }, { 125, 10, -2 }, { 2239, 10, -2 }, { 72, 10, -2 }, { 12, 10, -2 }, { 31, 10, -1 }, { -75, 10, -2 }, { -1295, 10, -2 }, { -109, 10, -2 }, { -42, 10, -2 }, { 73, 10, -2 }, { 79, 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 { 1273406, 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 { 3371, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 30, 63, 85, 81, 45, 62, 54, 79, 12, 59, 38, 69, 7, 76, 60, 51, 25, 33, 82, 48, 15, 46, 31, 66, 44, 27, 53, 77, 4, 71, 83, 23, 18, 80, 37, 8, 61, 65, 29, 72, 43, 73, 2, 86, 42, 84, 74, 6, 34, 87, 10, 64, 58, 39, 26, 17, 32, 20, 50, 70, 16, 9, 40, 75, 22, 55, 3, 52, 78, 36, 35, 68, 11, 19, 41, 21, 67, 49, 57, 56, 47, 5, 13, 24, 14 } } } } }, 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 { "28", "1 -0.08", "11 0.28", "12 0.08", "14 0.14", "15 -0.14", "16 0.06", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "22 0.66", "23 -0.15", "24 -0.15", "26 0.04", "27 0.23", "28 -0.15", "29 0.2", "3 -0.65", "30 0.18", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "50 0.15", "51 0.15", "55 0.15", "56 0.5" } }, { 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 { 9, 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 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 22 anion", "5 1 5 26 27 29 rings", "5 6 7 8 9 10 rings", "6 12 13 15 17 18 19 rings", "6 20 23 24 26 27 28 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }