REMARK Name = BDB031990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.491 0.509 0.785 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.306 1.661 1.454 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.602 1.868 2.628 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -1.059 2.868 0.999 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -0.830 3.954 1.531 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -1.989 2.693 -0.024 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -2.687 3.881 -0.505 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.282 1.449 -0.601 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.521 0.390 -0.230 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.836 -0.954 -0.792 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.461 -1.219 -2.086 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.658 -2.176 -2.361 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.435 -1.799 -0.130 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.603 -0.439 -2.917 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -0.278 -0.904 -4.312 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -1.143 0.303 -4.109 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.307 1.345 -1.546 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.081 0.655 -2.268 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.667 1.101 -1.184 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.560 0.669 -2.180 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.093 0.422 -3.415 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.914 0.469 -1.925 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -7.402 0.720 -0.647 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -9.418 0.430 -0.237 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.547 1.171 0.359 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -5.187 1.369 0.088 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.173 -0.675 1.059 0.00 0.00 -0.451 OA BRANCH 27 30 ATOM 28 C LIG 1 3.469 -1.952 1.910 0.00 0.00 +0.053 A ATOM 29 C LIG 1 2.090 -1.745 1.831 0.00 0.00 +0.074 A ATOM 30 C LIG 1 1.551 -0.753 0.998 0.00 0.00 +0.172 A ATOM 31 C LIG 1 2.397 0.015 0.184 0.00 0.00 +0.162 A ATOM 32 C LIG 1 3.772 -0.236 0.221 0.00 0.00 +0.051 A ATOM 33 C LIG 1 4.301 -1.216 1.070 0.00 0.00 +0.028 A BRANCH 28 34 ATOM 34 N LIG 1 3.928 -3.038 2.727 0.00 0.00 -0.206 N ATOM 35 H LIG 1 3.235 -3.359 3.404 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 5.407 -2.966 3.504 0.00 0.00 +0.109 S ATOM 37 O LIG 1 5.449 -4.072 4.430 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 5.677 -1.617 3.932 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 6.374 -4.663 1.677 0.00 0.00 +0.129 C ATOM 40 N LIG 1 6.472 -3.317 2.257 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 7.417 -3.099 2.576 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 28 34 BRANCH 31 42 ATOM 42 O LIG 1 1.840 0.927 -0.670 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 2.632 2.076 -0.960 0.00 0.00 +0.277 C ENDBRANCH 31 42 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 10