REMARK Name = BDB030466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.365 1.315 -2.104 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -1.187 0.258 -2.609 0.00 0.00 +0.071 A ATOM 3 N LIG 1 -2.224 -0.230 -1.819 0.00 0.00 -0.286 N ATOM 4 C LIG 1 -2.858 -1.184 -2.587 0.00 0.00 +0.205 A ATOM 5 N LIG 1 -2.276 -1.367 -3.752 0.00 0.00 -0.243 NA ATOM 6 C LIG 1 -2.507 0.219 -0.508 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -1.738 1.235 -0.040 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.245 -0.468 -3.779 0.00 0.00 +0.139 A ATOM 9 C LIG 1 -0.682 1.796 -0.878 0.00 0.00 +0.022 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.982 1.760 1.336 0.00 0.00 +0.245 C ATOM 11 O LIG 1 -3.105 1.821 1.826 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 -0.875 2.120 2.041 0.00 0.00 -0.325 N ATOM 13 H LIG 1 0.078 1.895 1.756 0.00 0.00 +0.145 HD ATOM 14 H LIG 1 -1.004 2.383 3.009 0.00 0.00 +0.145 HD ENDBRANCH 7 10 BRANCH 6 15 ATOM 15 N LIG 1 -3.568 -0.371 0.183 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -3.956 0.283 0.884 0.00 0.00 +0.154 HD BRANCH 15 17 ATOM 17 C LIG 1 -3.501 -1.649 0.815 0.00 0.00 +0.068 A ATOM 18 C LIG 1 -4.559 -2.037 1.657 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -5.562 -1.177 1.892 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -4.601 -3.288 2.267 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -3.573 -4.191 2.025 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -3.610 -6.065 2.920 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -2.517 -3.846 1.180 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -2.486 -2.584 0.573 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 0.830 1.903 -2.844 0.00 0.00 +0.075 C BRANCH 25 29 ATOM 26 C LIG 1 3.804 1.546 -0.536 0.00 0.00 +0.175 A ATOM 27 C LIG 1 2.737 2.120 -1.220 0.00 0.00 +0.168 A ATOM 28 F LIG 1 2.265 3.319 -0.845 0.00 0.00 -0.202 F ATOM 29 C LIG 1 2.125 1.408 -2.248 0.00 0.00 -0.003 A ATOM 30 C LIG 1 2.665 0.165 -2.594 0.00 0.00 +0.026 A ATOM 31 C LIG 1 3.761 -0.308 -1.883 0.00 0.00 +0.113 A ATOM 32 N LIG 1 4.332 0.347 -0.845 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 4.340 2.159 0.630 0.00 0.00 -0.187 N ATOM 34 H LIG 1 4.423 3.167 0.489 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 3.391 1.977 2.003 0.00 0.00 +0.110 S ATOM 36 O LIG 1 2.017 1.687 1.657 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 3.724 3.100 2.846 0.00 0.00 -0.138 OA BRANCH 35 39 ATOM 38 C LIG 1 3.941 -0.669 2.106 0.00 0.00 +0.129 C ATOM 39 N LIG 1 4.074 0.646 2.719 0.00 0.00 -0.180 NA ATOM 40 H LIG 1 4.980 0.854 3.133 0.00 0.00 +0.149 HD ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 8