REMARK Name = BDB036630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.508 3.295 0.102 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.562 3.694 -0.829 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.481 2.365 0.393 0.00 0.00 +0.188 A ATOM 4 C LIG 1 1.606 2.115 -0.438 0.00 0.00 +0.068 A ATOM 5 C LIG 1 2.292 1.118 0.227 0.00 0.00 +0.171 A ATOM 6 C LIG 1 3.477 0.539 -0.218 0.00 0.00 +0.076 A ATOM 7 C LIG 1 4.002 1.018 -1.427 0.00 0.00 +0.078 A ATOM 8 C LIG 1 3.316 2.040 -2.141 0.00 0.00 +0.142 A ATOM 9 O LIG 1 1.624 0.796 1.366 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 2.118 2.594 -1.657 0.00 0.00 +0.062 A ATOM 11 N LIG 1 0.491 1.582 1.474 0.00 0.00 -0.061 NA BRANCH 8 12 ATOM 12 O LIG 1 3.917 2.413 -3.326 0.00 0.00 -0.493 OA ATOM 13 C LIG 1 3.387 3.553 -3.992 0.00 0.00 +0.277 C ENDBRANCH 8 12 BRANCH 7 14 ATOM 14 N LIG 1 5.219 0.533 -1.977 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.310 0.863 -2.940 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.273 -0.041 -1.350 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.304 -0.564 -2.092 0.00 0.00 -0.264 N ATOM 18 H LIG 1 7.378 -0.604 -3.101 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 8.305 -1.083 -1.361 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.895 -0.881 -0.108 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.647 -0.234 -0.039 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.730 -1.287 1.134 0.00 0.00 +0.040 C ATOM 23 C LIG 1 9.454 -2.610 1.140 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.245 -2.416 2.009 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 S LIG 1 -1.959 3.413 0.933 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.636 3.787 2.294 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.802 4.271 0.120 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 C LIG 1 -3.737 -0.822 0.682 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -3.706 -0.135 1.902 0.00 0.00 +0.053 A ATOM 30 C LIG 1 -3.158 1.154 1.994 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -2.657 1.789 0.857 0.00 0.00 +0.191 A ATOM 32 C LIG 1 -2.720 1.130 -0.376 0.00 0.00 +0.151 A ATOM 33 C LIG 1 -3.217 -0.176 -0.452 0.00 0.00 +0.053 A BRANCH 28 35 ATOM 34 N LIG 1 -5.276 -2.442 -0.539 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 -4.273 -2.233 0.542 0.00 0.00 +0.087 C ATOM 36 C LIG 1 -4.908 -2.902 1.762 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -5.669 -4.085 1.176 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -5.690 -3.844 -0.331 0.00 0.00 +0.085 C BRANCH 34 40 ATOM 39 C LIG 1 -7.260 -1.567 -1.738 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -6.433 -1.529 -0.457 0.00 0.00 +0.081 C ENDBRANCH 34 40 ENDBRANCH 28 35 BRANCH 30 41 ATOM 41 O LIG 1 -3.248 1.796 3.199 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.283 1.293 4.127 0.00 0.00 +0.277 C ENDBRANCH 30 41 BRANCH 32 43 ATOM 43 O LIG 1 -2.248 1.729 -1.518 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.314 1.990 -2.437 0.00 0.00 +0.277 C ENDBRANCH 32 43 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 11