REMARK Name = BDB042078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.220 1.720 2.707 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.803 1.031 2.053 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -0.938 1.032 0.594 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -1.845 -0.108 0.093 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.183 -0.099 0.742 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.968 -0.196 2.212 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -2.078 0.935 2.759 0.00 0.00 +0.123 C ATOM 8 O LIG 1 0.092 2.235 3.815 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 16 ATOM 9 N LIG 1 5.462 0.501 0.005 0.00 0.00 -0.282 N ATOM 10 C LIG 1 4.297 -0.153 0.371 0.00 0.00 +0.248 C ATOM 11 O LIG 1 3.999 -1.316 0.183 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.428 0.846 0.998 0.00 0.00 +0.042 A ATOM 13 C LIG 1 4.072 2.082 0.938 0.00 0.00 -0.018 A ATOM 14 C LIG 1 3.466 3.212 1.457 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.195 3.073 2.028 0.00 0.00 +0.013 A ATOM 16 C LIG 1 1.548 1.818 2.058 0.00 0.00 +0.038 A ATOM 17 C LIG 1 2.176 0.675 1.555 0.00 0.00 +0.026 A ATOM 18 C LIG 1 5.409 1.932 0.285 0.00 0.00 +0.144 C BRANCH 9 25 ATOM 19 O LIG 1 9.412 -0.334 -3.737 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 8.544 -0.334 -2.870 0.00 0.00 +0.219 C ATOM 21 N LIG 1 8.822 0.081 -1.592 0.00 0.00 -0.255 N ATOM 22 H LIG 1 9.758 0.436 -1.450 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 7.915 0.396 -0.606 0.00 0.00 +0.240 C ATOM 24 O LIG 1 8.277 1.038 0.377 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 6.487 -0.133 -0.820 0.00 0.00 +0.163 C ATOM 26 C LIG 1 6.128 -0.033 -2.304 0.00 0.00 +0.041 C ATOM 27 C LIG 1 7.137 -0.812 -3.132 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 16 BRANCH 5 28 ATOM 28 C LIG 1 -4.027 -1.230 0.248 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.399 -1.316 0.931 0.00 0.00 -0.023 A ATOM 30 C LIG 1 -5.885 -2.561 1.365 0.00 0.00 +0.043 A ATOM 31 C LIG 1 -7.136 -2.652 1.966 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -7.582 -3.847 2.377 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -7.931 -1.528 2.148 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -7.468 -0.286 1.719 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -6.213 -0.182 1.112 0.00 0.00 +0.006 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -4.226 -1.222 -1.273 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -4.063 -2.409 -2.005 0.00 0.00 +0.043 A ATOM 38 C LIG 1 -4.260 -2.414 -3.383 0.00 0.00 +0.124 A ATOM 39 F LIG 1 -4.095 -3.554 -4.066 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -4.623 -1.258 -4.061 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -4.796 -0.072 -3.351 0.00 0.00 +0.003 A ATOM 42 C LIG 1 -4.601 -0.055 -1.967 0.00 0.00 +0.006 A ENDBRANCH 28 36 ENDBRANCH 5 28 TORSDOF 5