REMARK Name = BDB030443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.683 1.365 -4.010 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -1.569 0.293 -3.027 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.634 -0.718 -3.281 0.00 0.00 +0.256 A ATOM 4 O LIG 1 0.162 -0.707 -4.220 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -0.634 -1.881 -2.343 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -1.491 -1.873 -1.311 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -2.361 -0.750 -1.056 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -2.414 0.310 -1.903 0.00 0.00 +0.118 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.221 -0.742 0.169 0.00 0.00 +0.248 C ATOM 10 N LIG 1 -2.534 -1.027 1.333 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -1.522 -1.111 1.299 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -4.415 -0.453 0.109 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.154 -0.947 2.621 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -2.345 -1.157 3.873 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -3.361 -2.185 3.450 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 8 16 ATOM 16 N LIG 1 -3.295 1.382 -1.697 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -4.170 1.043 -1.255 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -2.927 2.559 -0.969 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -3.942 3.443 -0.559 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -5.224 3.129 -0.806 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -3.662 4.633 0.110 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -2.334 4.966 0.366 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -1.889 6.738 1.362 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -1.300 4.122 -0.048 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -1.597 2.929 -0.722 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 8 16 BRANCH 5 26 ATOM 26 C LIG 1 0.308 -3.020 -2.625 0.00 0.00 +0.078 C BRANCH 26 27 ATOM 27 C LIG 1 1.656 -2.816 -1.976 0.00 0.00 -0.003 A ATOM 28 C LIG 1 1.807 -2.988 -0.602 0.00 0.00 +0.168 A ATOM 29 F LIG 1 0.764 -3.377 0.152 0.00 0.00 -0.202 F ATOM 30 C LIG 1 3.051 -2.749 -0.026 0.00 0.00 +0.175 A ATOM 31 N LIG 1 4.136 -2.324 -0.706 0.00 0.00 -0.236 NA ATOM 32 C LIG 1 3.969 -2.167 -2.042 0.00 0.00 +0.113 A ATOM 33 C LIG 1 2.771 -2.395 -2.712 0.00 0.00 +0.026 A BRANCH 30 34 ATOM 34 N LIG 1 3.220 -2.783 1.377 0.00 0.00 -0.187 N ATOM 35 H LIG 1 4.165 -3.063 1.646 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 2.853 -1.337 2.149 0.00 0.00 +0.111 S ATOM 37 O LIG 1 2.869 -1.588 3.570 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 1.747 -0.669 1.491 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 4.267 -0.503 1.740 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 4.273 -0.333 0.730 0.00 0.00 +0.150 HD BRANCH 39 41 ATOM 41 C LIG 1 4.568 0.689 2.549 0.00 0.00 +0.078 C ATOM 42 C LIG 1 5.661 1.627 2.105 0.00 0.00 +0.022 C ATOM 43 C LIG 1 4.227 2.076 2.080 0.00 0.00 +0.022 C ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 10