REMARK Name = BDB059044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.266 0.573 0.440 0.00 0.00 -0.281 N ATOM 2 H LIG 1 1.340 0.314 1.416 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.515 0.591 -0.161 0.00 0.00 +0.221 A ATOM 4 N LIG 1 3.535 0.220 0.627 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 4.787 0.208 0.116 0.00 0.00 +0.141 A ATOM 6 C LIG 1 5.033 0.582 -1.196 0.00 0.00 +0.072 A ATOM 7 I LIG 1 6.911 0.607 -2.073 0.00 0.00 -0.039 I ATOM 8 C LIG 1 3.931 0.945 -1.931 0.00 0.00 +0.132 A ATOM 9 N LIG 1 2.679 0.951 -1.437 0.00 0.00 -0.222 NA BRANCH 5 10 ATOM 10 N LIG 1 5.859 -0.180 0.957 0.00 0.00 -0.297 N ATOM 11 H LIG 1 6.496 -0.807 0.450 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 5.788 -0.455 2.341 0.00 0.00 +0.059 A ATOM 13 C LIG 1 6.242 -1.654 2.919 0.00 0.00 +0.127 A ATOM 14 C LIG 1 6.196 -1.850 4.311 0.00 0.00 +0.030 A ATOM 15 C LIG 1 5.642 -0.876 5.138 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.139 0.294 4.580 0.00 0.00 +0.002 A ATOM 17 C LIG 1 5.212 0.499 3.199 0.00 0.00 +0.025 A BRANCH 13 18 ATOM 18 S LIG 1 6.920 -2.969 1.927 0.00 0.00 +0.062 S ATOM 19 O LIG 1 7.880 -3.683 2.743 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 7.316 -2.396 0.654 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 5.587 -3.991 1.649 0.00 0.00 -0.183 NA ATOM 22 C LIG 1 4.505 -3.458 0.799 0.00 0.00 +0.131 C ATOM 23 C LIG 1 5.082 -4.760 2.800 0.00 0.00 +0.131 C ENDBRANCH 18 21 ENDBRANCH 13 18 ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 28 ATOM 24 C LIG 1 -1.690 1.553 -1.634 0.00 0.00 +0.057 A ATOM 25 C LIG 1 -2.722 1.455 -0.671 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -2.403 1.067 0.637 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -1.080 0.778 0.985 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -0.043 0.879 0.024 0.00 0.00 +0.078 A ATOM 29 C LIG 1 -0.369 1.267 -1.283 0.00 0.00 +0.052 A BRANCH 24 31 ATOM 30 C LIG 1 -1.352 2.146 -4.048 0.00 0.00 +0.241 C ATOM 31 N LIG 1 -2.109 1.930 -2.928 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.113 2.072 -2.971 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -0.132 2.133 -4.143 0.00 0.00 -0.271 OA BRANCH 30 35 ATOM 34 C LIG 1 -3.385 2.060 -5.532 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -2.147 2.497 -5.260 0.00 0.00 +0.060 C ENDBRANCH 30 35 ENDBRANCH 24 31 BRANCH 25 36 ATOM 36 N LIG 1 -4.058 1.782 -1.075 0.00 0.00 -0.330 N ATOM 37 C LIG 1 -4.437 3.085 -0.508 0.00 0.00 +0.129 C BRANCH 36 38 ATOM 38 C LIG 1 -5.009 0.679 -0.790 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 C LIG 1 -6.227 0.752 -1.742 0.00 0.00 +0.102 C BRANCH 39 40 ATOM 40 N LIG 1 -7.156 -0.391 -1.626 0.00 0.00 -0.307 NA ATOM 41 C LIG 1 -8.119 -0.367 -2.731 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -7.871 -0.390 -0.349 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 25 36 BRANCH 27 43 ATOM 43 O LIG 1 -0.668 0.387 2.241 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.669 0.245 3.241 0.00 0.00 +0.277 C ENDBRANCH 27 43 ENDBRANCH 1 28 TORSDOF 13