REMARK Name = BDB013357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.416 0.469 3.079 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.297 1.571 2.003 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.042 1.219 1.183 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.071 1.383 1.692 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.176 0.600 -0.050 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.436 0.596 -0.817 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.714 0.599 0.065 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.576 1.674 1.153 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.509 1.722 -1.856 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.045 3.024 -1.606 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.163 4.025 -2.574 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.748 3.736 -3.804 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.890 4.968 -4.995 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.218 2.454 -4.073 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.102 1.454 -3.104 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.193 -0.743 0.620 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.419 -1.912 0.617 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.924 -3.105 1.145 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.940 -4.517 1.155 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.209 -3.161 1.673 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.999 -2.016 1.673 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.496 -0.823 1.151 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.035 0.052 -0.732 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 1.942 1.165 -1.230 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.819 1.723 -2.630 0.00 0.00 +0.006 C ATOM 26 C LIG 1 3.002 0.878 -2.272 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.817 -0.942 0.185 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 2.570 -1.958 -0.617 0.00 0.00 -0.204 N BRANCH 28 29 ATOM 29 C LIG 1 3.968 -2.146 -0.326 0.00 0.00 +0.069 A ATOM 30 C LIG 1 4.455 -2.282 0.974 0.00 0.00 +0.135 A ATOM 31 N LIG 1 5.748 -2.538 1.283 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 6.601 -2.671 0.243 0.00 0.00 +0.111 A ATOM 33 C LIG 1 6.216 -2.570 -1.084 0.00 0.00 +0.022 A ATOM 34 C LIG 1 4.877 -2.312 -1.368 0.00 0.00 +0.028 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 S LIG 1 1.709 -3.338 -1.126 0.00 0.00 +0.043 S ATOM 36 O LIG 1 2.478 -4.035 -2.135 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 0.346 -2.927 -1.398 0.00 0.00 -0.155 OA ATOM 38 C LIG 1 1.685 -4.351 0.343 0.00 0.00 +0.218 C ENDBRANCH 28 35 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -1.004 2.935 2.692 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -2.081 3.461 3.606 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -3.139 2.938 3.903 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -1.753 4.667 4.113 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -2.508 4.900 4.693 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11