REMARK Name = BDB033868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.341 -1.538 -0.609 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.488 -1.818 -1.326 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.367 -1.821 -2.333 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.344 -1.090 0.537 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.814 -1.370 -0.885 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.913 0.158 -1.160 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.001 0.797 -0.619 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.653 0.303 -0.028 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.119 0.732 -1.908 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.215 2.229 -0.754 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -5.714 2.462 -0.927 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.248 2.602 -2.219 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.620 2.779 -2.408 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.477 2.810 -1.310 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.965 2.660 -0.022 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.594 2.482 0.170 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -3.593 3.046 0.381 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -3.614 4.452 0.299 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -3.056 5.240 1.307 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.464 4.638 2.413 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.429 3.250 2.513 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.991 2.459 1.508 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -3.201 -1.807 0.538 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.107 -3.323 0.743 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -3.406 -3.765 2.182 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -4.762 -3.333 2.743 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -5.867 -3.771 1.899 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -5.849 -4.787 1.816 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -6.750 -3.543 2.357 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.976 -1.864 -1.349 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 3.169 -0.694 -1.402 0.00 0.00 +0.234 C ATOM 32 N LIG 1 2.019 -1.041 -0.739 0.00 0.00 -0.302 N ATOM 33 H LIG 1 1.889 -0.803 0.242 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 3.374 -0.990 -2.580 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 4.154 0.161 -0.588 0.00 0.00 +0.168 C BRANCH 35 37 ATOM 36 C LIG 1 6.313 -1.025 -0.731 0.00 0.00 +0.213 C ATOM 37 N LIG 1 5.479 -0.025 -1.189 0.00 0.00 -0.304 N ATOM 38 H LIG 1 5.537 0.174 -2.181 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 6.087 -1.682 0.279 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 8.489 -2.258 -1.056 0.00 0.00 +0.013 C ATOM 41 C LIG 1 7.532 -1.217 -1.611 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 3.689 1.616 -0.646 0.00 0.00 +0.127 C BRANCH 42 43 ATOM 43 C LIG 1 4.453 2.459 0.305 0.00 0.00 +0.199 A ATOM 44 O LIG 1 5.521 3.149 -0.208 0.00 0.00 -0.440 OA ATOM 45 C LIG 1 6.029 3.810 0.872 0.00 0.00 +0.155 A ATOM 46 C LIG 1 5.244 3.496 1.970 0.00 0.00 +0.110 A ATOM 47 C LIG 1 5.563 4.056 3.213 0.00 0.00 +0.031 A ATOM 48 C LIG 1 6.671 4.915 3.287 0.00 0.00 +0.002 A ATOM 49 C LIG 1 7.439 5.206 2.152 0.00 0.00 +0.004 A ATOM 50 C LIG 1 7.132 4.653 0.902 0.00 0.00 +0.048 A ATOM 51 N LIG 1 4.240 2.639 1.595 0.00 0.00 -0.213 NA ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 52 ATOM 52 C LIG 1 1.355 -3.369 -1.320 0.00 0.00 +0.015 C ATOM 53 C LIG 1 1.411 -3.927 0.109 0.00 0.00 +0.010 C BRANCH 52 54 ATOM 54 C LIG 1 0.428 -4.209 -2.223 0.00 0.00 +0.002 C ATOM 55 C LIG 1 0.954 -5.615 -2.481 0.00 0.00 +0.004 C ENDBRANCH 52 54 ENDBRANCH 30 52 ENDBRANCH 1 30 TORSDOF 19