REMARK Name = BDB036754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.225 -0.574 0.742 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.143 -1.172 0.315 0.00 0.00 +0.235 C ATOM 3 O LIG 1 1.095 -1.830 -0.964 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.129 -2.891 -1.007 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -1.258 -2.245 -0.885 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -1.349 -1.604 0.507 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.681 -1.073 0.756 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -3.494 -1.696 1.630 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -4.639 -1.031 1.655 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.547 0.023 0.782 0.00 0.00 +0.115 A ATOM 11 C LIG 1 -3.304 0.003 0.193 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.632 0.955 0.539 0.00 0.00 +0.042 A ATOM 13 C LIG 1 -5.447 2.183 -0.112 0.00 0.00 +0.134 A ATOM 14 F LIG 1 -4.233 2.568 -0.533 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -6.511 3.058 -0.336 0.00 0.00 +0.062 A ATOM 16 C LIG 1 -7.787 2.711 0.096 0.00 0.00 +0.079 A ATOM 17 CL LIG 1 -9.099 3.789 -0.183 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -7.989 1.497 0.748 0.00 0.00 +0.142 A ATOM 19 F LIG 1 -9.211 1.144 1.171 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -6.926 0.624 0.973 0.00 0.00 +0.052 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 2.211 -0.060 0.174 0.00 0.00 +0.251 C ATOM 22 N LIG 1 3.566 -0.462 0.170 0.00 0.00 -0.272 N ATOM 23 C LIG 1 3.957 -1.847 0.448 0.00 0.00 +0.138 C ATOM 24 O LIG 1 1.845 1.115 0.065 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 4.633 0.502 0.027 0.00 0.00 +0.037 A ATOM 26 C LIG 1 4.459 1.678 -0.723 0.00 0.00 +0.040 A ATOM 27 C LIG 1 5.530 2.583 -0.863 0.00 0.00 +0.041 A ATOM 28 C LIG 1 6.774 2.352 -0.276 0.00 0.00 +0.078 A ATOM 29 N LIG 1 7.731 3.327 -0.498 0.00 0.00 -0.247 NA ATOM 30 C LIG 1 7.218 4.277 -1.246 0.00 0.00 +0.157 A ATOM 31 C LIG 1 6.950 1.177 0.474 0.00 0.00 +0.031 A ATOM 32 S LIG 1 5.588 4.073 -1.727 0.00 0.00 -0.075 S ATOM 33 C LIG 1 5.887 0.270 0.613 0.00 0.00 +0.025 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 35 ATOM 34 C LIG 1 -0.501 1.027 2.500 0.00 0.00 +0.194 C ATOM 35 O LIG 1 -0.138 -0.307 2.156 0.00 0.00 -0.374 OA ENDBRANCH 1 35 BRANCH 5 36 ATOM 36 O LIG 1 -1.404 -1.246 -1.912 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -0.517 -0.885 -2.113 0.00 0.00 +0.210 HD ENDBRANCH 5 36 BRANCH 4 38 ATOM 38 C LIG 1 0.299 -3.659 -2.321 0.00 0.00 +0.190 C BRANCH 38 39 ATOM 39 O LIG 1 -0.531 -4.813 -2.319 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -0.449 -5.227 -3.197 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 8