REMARK Name = BDB044814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.732 1.593 1.010 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.356 0.694 0.596 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -1.106 1.106 0.055 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.736 -0.334 1.443 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -0.082 -0.658 2.428 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.984 -1.075 0.978 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -1.517 -2.244 0.091 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -2.632 -2.842 -0.748 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -3.123 -2.218 -1.932 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -4.200 -2.825 -2.625 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -4.715 -2.231 -3.790 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -4.176 -1.046 -4.291 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -3.115 -0.443 -3.633 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.753 -4.025 -2.151 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -4.257 -4.634 -1.003 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -2.596 -1.020 -2.471 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -3.204 -4.050 -0.309 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -2.807 -1.546 2.191 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -3.527 -0.387 2.866 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -4.742 0.161 2.361 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -5.326 1.261 3.040 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -6.523 1.827 2.567 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -7.156 1.326 1.431 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -6.598 0.251 0.752 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -4.707 1.788 4.184 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -3.519 1.248 4.667 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -5.410 -0.324 1.212 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -2.934 0.170 4.013 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 2.101 0.894 0.856 0.00 0.00 +0.234 C ATOM 30 N LIG 1 2.168 0.008 -0.205 0.00 0.00 -0.308 N ATOM 31 H LIG 1 1.268 -0.360 -0.496 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 3.087 1.214 1.519 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 3.298 -0.918 -0.346 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 2.978 -2.188 0.506 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 1.847 -2.894 -0.022 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 2.175 -3.463 -0.752 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 4.169 -3.110 0.799 0.00 0.00 +0.131 C BRANCH 37 38 ATOM 38 C LIG 1 4.523 -4.076 -0.318 0.00 0.00 +0.240 C ATOM 39 N LIG 1 5.695 -4.810 -0.130 0.00 0.00 -0.184 N ATOM 40 C LIG 1 6.879 -4.258 0.502 0.00 0.00 +0.166 C ATOM 41 O LIG 1 3.757 -4.245 -1.271 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 O LIG 1 6.079 -5.463 -1.339 0.00 0.00 -0.281 OA ATOM 43 C LIG 1 5.756 -6.847 -1.224 0.00 0.00 +0.227 C ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 44 ATOM 44 C LIG 1 3.542 -1.150 -1.852 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 5.031 -1.268 -2.237 0.00 0.00 -0.015 C ATOM 46 C LIG 1 5.164 -1.853 -3.645 0.00 0.00 +0.007 C ATOM 47 C LIG 1 5.746 0.085 -2.174 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 33 44 ENDBRANCH 30 33 ENDBRANCH 1 29 BRANCH 1 48 ATOM 48 C LIG 1 0.739 2.868 0.153 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C LIG 1 -0.431 3.799 0.485 0.00 0.00 +0.004 C BRANCH 49 50 ATOM 50 C LIG 1 -0.410 5.048 -0.401 0.00 0.00 +0.019 C BRANCH 50 51 ATOM 51 C LIG 1 -1.579 5.991 -0.112 0.00 0.00 +0.103 C BRANCH 51 52 ATOM 52 N LIG 1 -1.528 6.563 1.223 0.00 0.00 -0.327 N ATOM 53 H LIG 1 -2.087 6.105 1.937 0.00 0.00 +0.148 HD BRANCH 52 54 ATOM 54 C LIG 1 -0.698 7.516 1.726 0.00 0.00 +0.130 C ATOM 55 S LIG 1 -0.763 7.812 3.367 0.00 0.00 -0.019 S BRANCH 54 57 ATOM 56 C LIG 1 1.077 9.184 1.148 0.00 0.00 +0.127 C ATOM 57 N LIG 1 0.137 8.126 0.836 0.00 0.00 -0.330 N ATOM 58 H LIG 1 -0.065 7.997 -0.143 0.00 0.00 +0.147 HD ENDBRANCH 54 57 ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 22