REMARK Name = BDB064671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.964 0.582 -0.594 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.759 1.181 -0.898 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.875 0.600 -1.907 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.011 1.769 -2.326 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.164 2.569 -1.032 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.195 2.401 -0.343 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.348 -0.401 -1.236 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.028 -0.555 -1.320 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.763 -1.190 -2.259 0.00 0.00 -0.307 N ATOM 10 H LIG 1 0.636 -0.966 -3.235 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.037 -0.850 -0.129 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.693 -2.264 -1.938 0.00 0.00 +0.100 C ATOM 13 C LIG 1 0.981 -3.514 -1.410 0.00 0.00 +0.033 C BRANCH 12 14 ATOM 14 C LIG 1 2.854 -1.751 -1.102 0.00 0.00 -0.027 A ATOM 15 C LIG 1 3.885 -1.028 -1.725 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.950 -0.508 -0.982 0.00 0.00 +0.009 A ATOM 17 C LIG 1 5.008 -0.692 0.404 0.00 0.00 -0.010 A ATOM 18 C LIG 1 3.985 -1.410 1.031 0.00 0.00 +0.009 A ATOM 19 C LIG 1 2.918 -1.926 0.288 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 6.116 -0.155 1.189 0.00 0.00 +0.042 A ATOM 21 C LIG 1 7.087 -0.809 1.935 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.246 -2.279 2.098 0.00 0.00 +0.067 C ATOM 23 N LIG 1 7.992 0.025 2.578 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 7.696 1.278 2.321 0.00 0.00 +0.156 A ATOM 25 S LIG 1 6.347 1.545 1.305 0.00 0.00 -0.075 S ENDBRANCH 17 20 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 0.475 3.925 -1.312 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.232 4.301 -1.865 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.816 1.197 0.551 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -6.802 0.591 -1.571 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -6.422 1.466 -0.416 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -5.192 1.339 0.040 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -5.436 2.036 0.738 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -7.183 2.281 0.097 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -3.768 0.373 1.885 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.224 -1.086 1.683 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -2.341 0.362 2.464 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -4.685 1.019 2.949 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 8