REMARK Name = BDB036605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.565 -3.394 -2.095 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.340 -4.106 -1.409 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.370 -2.151 -0.039 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.679 -0.794 -0.333 0.00 0.00 +0.078 A ATOM 5 C LIG 1 2.831 -0.048 -1.167 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.707 -0.700 -1.665 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.373 -2.012 -1.392 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.159 -2.209 -2.103 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -0.202 -1.104 -2.761 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 0.771 -0.160 -2.488 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.220 -2.768 -0.561 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 3.994 -4.117 1.176 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.287 -2.785 0.772 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.831 -0.229 0.277 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.501 -0.961 0.521 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.160 1.065 0.481 0.00 0.00 +0.119 A ATOM 17 N LIG 1 4.245 2.071 0.645 0.00 0.00 -0.264 N ATOM 18 H LIG 1 3.236 1.990 0.654 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 4.793 3.283 0.849 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.102 3.024 0.878 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.386 1.658 0.676 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.146 4.151 1.119 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.489 4.106 0.437 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.393 3.877 1.919 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -2.156 -3.512 -2.618 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.639 -4.784 -2.111 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.151 -3.249 -4.042 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.017 -2.244 -1.731 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.835 -2.140 -0.344 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.447 -1.099 0.364 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -4.294 -0.186 -0.283 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -4.520 -0.343 -1.656 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -3.871 -1.351 -2.381 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.980 0.930 0.477 0.00 0.00 +0.087 C ATOM 35 N LIG 1 -4.081 1.604 1.433 0.00 0.00 -0.290 NA ATOM 36 C LIG 1 -4.936 2.123 2.500 0.00 0.00 +0.085 C ATOM 37 C LIG 1 -5.892 0.968 2.730 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -6.146 0.414 1.335 0.00 0.00 +0.025 C BRANCH 35 39 ATOM 39 C LIG 1 -3.239 2.639 0.798 0.00 0.00 +0.157 C BRANCH 39 40 ATOM 40 C LIG 1 -2.250 3.376 1.717 0.00 0.00 +0.355 C ATOM 41 F LIG 1 -2.914 4.162 2.602 0.00 0.00 -0.208 F ATOM 42 F LIG 1 -1.507 2.500 2.438 0.00 0.00 -0.208 F ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -2.008 -3.021 0.307 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.657 -3.672 1.402 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 -4.200 -1.497 -3.700 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -3.584 -0.488 -4.503 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12