REMARK Name = BDB030104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.438 1.164 -1.827 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.141 0.395 -1.201 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.810 1.695 -1.389 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -2.324 2.201 -2.116 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -2.487 0.919 -0.466 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -1.921 0.032 0.171 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.937 1.180 -0.267 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -4.630 2.162 -0.972 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -3.997 2.917 -1.884 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -5.989 2.367 -0.738 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -6.848 3.582 -1.606 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -6.667 1.590 0.201 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -5.993 0.593 0.920 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -4.625 0.398 0.678 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -6.728 -0.202 1.892 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -8.052 0.027 2.196 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -8.370 -0.874 3.098 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -7.308 -1.677 3.389 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -7.315 -2.767 4.331 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -6.249 -1.265 2.631 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.395 0.638 -3.441 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.421 1.383 -4.145 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.413 -0.807 -3.421 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.199 1.206 -4.025 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 4.457 0.380 -1.196 0.00 0.00 +0.077 C ATOM 26 C LIG 1 3.357 1.382 -0.820 0.00 0.00 +0.023 C ATOM 27 C LIG 1 2.665 1.953 -2.059 0.00 0.00 +0.007 C ATOM 28 C LIG 1 2.442 0.913 -3.176 0.00 0.00 +0.012 C ATOM 29 C LIG 1 2.554 -0.526 -2.666 0.00 0.00 +0.007 C ATOM 30 C LIG 1 3.926 -0.797 -2.042 0.00 0.00 +0.023 C BRANCH 25 34 ATOM 31 N LIG 1 5.490 -1.283 1.932 0.00 0.00 -0.300 N ATOM 32 H LIG 1 6.388 -1.556 1.563 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 4.639 -0.831 0.952 0.00 0.00 +0.302 C ATOM 34 N LIG 1 5.248 -0.060 -0.033 0.00 0.00 -0.286 N ATOM 35 C LIG 1 6.548 0.583 0.130 0.00 0.00 +0.134 C ATOM 36 O LIG 1 3.443 -1.110 0.953 0.00 0.00 -0.253 OA BRANCH 31 38 ATOM 37 C LIG 1 5.992 -2.323 4.090 0.00 0.00 +0.024 C ATOM 38 C LIG 1 4.971 -2.134 2.984 0.00 0.00 +0.102 C ENDBRANCH 31 38 ENDBRANCH 25 34 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8