REMARK Name = BDB036608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.756 -4.159 1.692 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.396 -4.517 2.575 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.866 -0.975 -1.139 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.334 0.105 -0.345 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.141 0.079 1.041 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.493 -1.035 1.571 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.019 -2.105 0.833 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.431 -2.949 1.815 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.583 -2.447 3.046 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.229 -1.237 2.887 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.220 -2.082 -0.560 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.674 -1.900 -3.336 0.00 0.00 +0.277 C ATOM 13 O LIG 1 3.097 -0.834 -2.493 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 3.996 1.173 -1.009 0.00 0.00 -0.297 N ATOM 15 H LIG 1 3.864 1.072 -2.018 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 4.872 2.081 -0.521 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.265 3.138 -1.306 0.00 0.00 -0.264 N ATOM 18 H LIG 1 4.956 3.353 -2.245 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.139 3.971 -0.717 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.335 3.405 0.473 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.575 2.234 0.654 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.294 3.994 1.540 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.470 3.175 2.009 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.696 4.375 1.137 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 -0.289 -4.535 0.435 0.00 0.00 +0.081 S ATOM 26 O LIG 1 0.530 -4.798 -0.730 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.182 -5.566 0.925 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.273 -3.075 0.193 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.903 -2.482 1.302 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.642 -1.304 1.120 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -2.752 -0.697 -0.141 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -2.131 -1.311 -1.233 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -1.419 -2.504 -1.075 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.528 0.594 -0.340 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -5.053 0.398 -0.132 0.00 0.00 +0.092 C ATOM 36 N LIG 1 -5.774 1.640 0.189 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -5.141 2.825 -0.386 0.00 0.00 +0.084 C ATOM 38 C LIG 1 -3.761 3.043 0.247 0.00 0.00 +0.016 C ATOM 39 C LIG 1 -3.006 1.740 0.537 0.00 0.00 +0.010 C BRANCH 36 40 ATOM 40 C LIG 1 -7.223 1.558 -0.088 0.00 0.00 +0.156 C BRANCH 40 41 ATOM 41 C LIG 1 -7.702 1.556 -1.548 0.00 0.00 +0.355 C ATOM 42 F LIG 1 -7.456 2.757 -2.132 0.00 0.00 -0.208 F ATOM 43 F LIG 1 -9.051 1.387 -1.578 0.00 0.00 -0.208 F ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -1.771 -3.108 2.514 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.150 -2.386 3.681 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -0.833 -3.013 -2.201 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -1.720 -3.916 -2.866 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12