REMARK Name = BDB033173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.589 -1.630 3.421 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.609 -0.764 3.035 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -4.729 -0.734 3.844 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -4.852 -1.440 4.982 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -3.804 -2.219 5.283 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.684 -2.351 4.559 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.236 -0.210 0.784 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.421 -1.654 0.752 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.171 -2.386 1.267 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -0.089 -1.522 1.089 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.421 -2.268 1.298 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.406 -1.813 2.670 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.511 -0.725 2.344 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -0.010 -0.697 -0.194 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.191 0.258 -0.128 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.461 0.593 0.768 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.128 0.389 -1.225 0.00 0.00 +0.102 C ATOM 18 C LIG 1 6.572 1.117 0.015 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.323 1.738 -0.307 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.256 0.795 -0.547 0.00 0.00 +0.132 C ATOM 21 C LIG 1 4.770 -0.503 -1.186 0.00 0.00 +0.034 C ATOM 22 C LIG 1 5.994 -0.235 -2.054 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 7.844 1.345 -2.104 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.343 2.220 -2.284 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.479 1.614 -1.822 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.747 1.329 -0.431 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.772 2.902 -2.409 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 11.728 0.396 -2.778 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.216 0.343 -2.843 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -3.539 -0.061 1.865 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.732 1.303 1.887 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.161 1.905 0.695 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.348 3.287 0.607 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -4.105 4.065 1.728 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -4.284 5.390 1.664 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -3.659 3.496 2.916 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.459 2.115 2.997 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -4.350 1.103 -0.524 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -5.567 0.444 -0.734 0.00 0.00 -0.290 N ATOM 40 O LIG 1 -3.405 1.081 -1.306 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.743 -0.308 -1.993 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -5.682 0.530 -3.272 0.00 0.00 +0.182 C ATOM 43 O LIG 1 -5.063 -0.304 -4.261 0.00 0.00 -0.378 OA ATOM 44 C LIG 1 -4.097 -1.092 -3.558 0.00 0.00 +0.162 C ATOM 45 C LIG 1 -4.724 -1.422 -2.219 0.00 0.00 +0.053 C ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 -6.726 0.554 0.183 0.00 0.00 +0.071 C ATOM 47 C LIG 1 -7.870 1.347 -0.452 0.00 0.00 +0.028 C ATOM 48 C LIG 1 -7.196 -0.813 0.684 0.00 0.00 +0.028 C ENDBRANCH 39 46 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 11