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0 31 1 1 0 diff --git a/6e6j/6e6j_input_conf_1.sdf b/6e6j/6e6j_input_conf_1.sdf index 8649e73522770cb0f4cf6f57b4afdd4b9923964e..e114cfd8d99987f4345b3c6e6e9fa6351157bb3f 100644 --- a/6e6j/6e6j_input_conf_1.sdf +++ b/6e6j/6e6j_input_conf_1.sdf @@ -2,72 +2,72 @@ RDKit 3D 66 69 0 0 0 0 0 0 0 0999 V2000 - 1.1671 -2.3590 -2.7645 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0767 0.3558 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5690 -0.4767 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2811 -0.5985 -1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1253 -1.5250 -2.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8901 -3.3364 -3.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5839 -1.3018 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9783 2.4364 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0573 0.5514 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6648 -2.0362 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0636 -2.2122 3.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2133 -2.9486 3.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5873 -3.2574 1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2069 -3.1459 -0.5224 C 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 1.4198 1.2172 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2895 -1.8546 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2647 -2.3702 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3017 -1.2235 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5125 -2.1765 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4067 2.6724 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3798 -1.4536 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0530 -2.0847 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4571 -0.1975 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5543 -0.8410 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1641 -1.5733 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6363 1.2107 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 17 1 1 0 @@ -64,7 +64,7 @@ 8 25 1 0 9 26 1 0 15 27 1 0 - 17 28 1 6 + 17 28 1 1 18 29 1 6 19 30 1 1 20 31 1 0