REMARK Name = BDB037939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.739 -2.068 1.029 0.00 0.00 -0.300 N ATOM 2 C LIG 1 2.061 -0.895 0.215 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.914 -0.537 -0.738 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.236 -1.809 -1.254 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.397 -2.579 -0.085 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.335 -2.378 1.252 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.744 -2.054 3.000 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.383 -2.828 4.094 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.460 -3.208 5.379 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.097 -3.304 4.097 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.210 -3.061 3.114 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.616 -2.305 2.082 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.859 -1.794 2.014 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.057 -1.511 2.946 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.724 -2.201 3.278 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.685 1.169 -0.035 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.867 2.190 -0.792 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.445 2.980 -1.541 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.487 2.193 -0.601 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.695 3.172 -1.329 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.843 1.276 0.279 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.616 0.340 0.974 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.004 -0.577 1.847 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.614 -0.598 2.030 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.859 0.362 1.355 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.459 1.281 0.484 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.066 0.313 0.794 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.046 1.215 -0.275 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 12.896 0.342 0.448 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 14.778 1.972 -0.262 0.00 0.00 +0.089 C ATOM 31 C LIG 1 14.343 0.562 0.038 0.00 0.00 +0.167 C ATOM 32 O LIG 1 15.148 -0.372 0.016 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -0.673 -1.609 -2.491 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -1.992 -0.978 -2.443 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 -3.108 -1.916 -2.231 0.00 0.00 +0.103 C ATOM 36 C LIG 1 -4.497 -1.246 -2.378 0.00 0.00 +0.120 C ATOM 37 N LIG 1 -4.603 -0.048 -1.508 0.00 0.00 -0.327 N ATOM 38 C LIG 1 -3.496 0.903 -1.746 0.00 0.00 +0.120 C ATOM 39 C LIG 1 -2.127 0.201 -1.581 0.00 0.00 +0.103 C BRANCH 37 40 ATOM 40 C LIG 1 -5.906 0.459 -1.381 0.00 0.00 +0.031 A ATOM 41 C LIG 1 -6.910 -0.366 -0.839 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -8.188 0.143 -0.701 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -9.402 -0.475 -0.174 0.00 0.00 +0.255 C ATOM 44 N LIG 1 -10.398 0.457 -0.284 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -9.921 1.643 -0.773 0.00 0.00 +0.254 C ATOM 46 O LIG 1 -10.504 2.697 -0.936 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -9.465 -1.611 0.258 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 -8.505 1.433 -1.067 0.00 0.00 +0.050 A ATOM 49 C LIG 1 -7.560 2.288 -1.587 0.00 0.00 +0.015 A ATOM 50 C LIG 1 -6.257 1.788 -1.738 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 -11.729 0.256 0.267 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -11.822 0.944 1.633 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -10.848 1.209 2.335 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -13.098 1.202 2.084 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -13.163 1.645 2.991 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -14.278 1.068 1.397 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -15.346 1.402 1.901 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -14.196 0.433 0.027 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -12.861 0.732 -0.640 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10