REMARK Name = BDB029877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.363 0.562 -1.629 0.00 0.00 +0.262 C ATOM 2 N LIG 1 1.202 0.442 -2.371 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.942 -0.452 -2.797 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 2.524 1.488 -0.834 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 5.677 -1.227 -1.289 0.00 0.00 +0.003 A ATOM 6 C LIG 1 4.641 -0.293 -1.152 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.416 -0.469 -1.816 0.00 0.00 +0.074 A ATOM 8 C LIG 1 3.235 -1.597 -2.618 0.00 0.00 +0.138 A ATOM 9 F LIG 1 2.073 -1.794 -3.261 0.00 0.00 -0.204 F ATOM 10 C LIG 1 4.248 -2.548 -2.770 0.00 0.00 -0.014 A ATOM 11 C LIG 1 4.023 -3.756 -3.628 0.00 0.00 +0.047 C ATOM 12 C LIG 1 5.463 -2.354 -2.100 0.00 0.00 +0.016 A BRANCH 5 15 ATOM 13 N LIG 1 8.638 -0.295 0.544 0.00 0.00 -0.334 N ATOM 14 C LIG 1 7.369 0.014 0.139 0.00 0.00 +0.115 A ATOM 15 C LIG 1 6.960 -1.064 -0.620 0.00 0.00 +0.089 A ATOM 16 N LIG 1 7.964 -2.006 -0.680 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 8.958 -1.514 0.023 0.00 0.00 +0.200 A BRANCH 13 18 ATOM 18 C LIG 1 9.499 0.532 1.359 0.00 0.00 +0.150 C BRANCH 18 19 ATOM 19 C LIG 1 9.329 0.248 2.848 0.00 0.00 +0.181 C BRANCH 19 21 ATOM 20 C LIG 1 9.807 2.319 3.914 0.00 0.00 +0.194 C ATOM 21 O LIG 1 10.259 1.002 3.627 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 5 15 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 N LIG 1 0.028 1.320 -1.924 0.00 0.00 -0.112 NA ATOM 23 H LIG 1 0.342 1.964 -1.179 0.00 0.00 +0.171 HD BRANCH 22 24 ATOM 24 S LIG 1 -1.321 0.429 -1.366 0.00 0.00 +0.045 S ATOM 25 O LIG 1 -1.335 -0.816 -2.104 0.00 0.00 -0.157 OA ATOM 26 O LIG 1 -1.264 0.459 0.077 0.00 0.00 -0.157 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.646 1.492 -1.928 0.00 0.00 +0.191 C BRANCH 27 28 ATOM 28 C LIG 1 -4.062 0.957 -1.685 0.00 0.00 +0.029 C ATOM 29 C LIG 1 -4.337 0.553 -0.232 0.00 0.00 +0.116 C ATOM 30 N LIG 1 -5.752 0.238 -0.060 0.00 0.00 -0.267 N ATOM 31 C LIG 1 -6.429 0.687 1.061 0.00 0.00 +0.403 C ATOM 32 O LIG 1 -5.907 1.332 1.960 0.00 0.00 -0.226 OA ATOM 33 C LIG 1 -6.409 -0.557 -1.094 0.00 0.00 +0.111 C ATOM 34 C LIG 1 -5.417 -1.186 -2.065 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -4.474 -0.149 -2.678 0.00 0.00 +0.008 C BRANCH 31 36 ATOM 36 O LIG 1 -7.742 0.336 1.030 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 -8.637 0.685 2.115 0.00 0.00 +0.107 C ATOM 38 C LIG 1 -8.773 2.205 2.264 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -8.210 0.014 3.425 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -9.999 0.112 1.693 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 11