REMARK Name = BDB038639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.353 -1.087 -0.524 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.842 -1.381 -1.744 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -4.175 -1.494 -1.943 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -5.070 -1.270 -0.902 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.597 -0.945 0.372 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -3.209 -0.885 0.552 0.00 0.00 +0.052 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 2.211 -0.332 1.375 0.00 0.00 +0.126 A ATOM 8 C LIG 1 1.123 -0.592 0.563 0.00 0.00 +0.024 A ATOM 9 C LIG 1 -0.330 -0.599 0.896 0.00 0.00 +0.155 C ATOM 10 N LIG 1 -0.958 -0.967 -0.363 0.00 0.00 -0.248 N ATOM 11 C LIG 1 -0.020 -1.150 -1.378 0.00 0.00 +0.253 C ATOM 12 O LIG 1 -0.134 -1.452 -2.552 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 1.298 -0.907 -0.778 0.00 0.00 +0.046 A ATOM 14 C LIG 1 2.544 -0.972 -1.374 0.00 0.00 +0.019 A ATOM 15 C LIG 1 3.665 -0.698 -0.579 0.00 0.00 -0.018 A ATOM 16 C LIG 1 3.486 -0.395 0.795 0.00 0.00 +0.052 A BRANCH 7 18 ATOM 17 C LIG 1 3.023 0.302 3.514 0.00 0.00 +0.277 C ATOM 18 O LIG 1 1.927 -0.047 2.677 0.00 0.00 -0.495 OA ENDBRANCH 7 18 BRANCH 15 19 ATOM 19 C LIG 1 5.045 -0.798 -1.184 0.00 0.00 +0.195 C BRANCH 19 20 ATOM 20 O LIG 1 5.916 0.163 -0.584 0.00 0.00 -0.372 OA BRANCH 20 21 ATOM 21 C LIG 1 7.215 0.138 -1.190 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 C LIG 1 8.096 1.150 -0.448 0.00 0.00 +0.089 C ATOM 23 C LIG 1 7.842 2.640 -0.818 0.00 0.00 +0.037 C ATOM 24 C LIG 1 8.998 2.540 -1.830 0.00 0.00 +0.006 C ATOM 25 C LIG 1 9.522 1.331 -1.037 0.00 0.00 +0.037 C BRANCH 22 26 ATOM 26 O LIG 1 8.058 0.872 0.972 0.00 0.00 -0.386 OA ATOM 27 H LIG 1 7.101 0.804 1.158 0.00 0.00 +0.210 HD ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 1 10 BRANCH 5 28 ATOM 28 C LIG 1 -5.533 -0.657 1.480 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -5.477 0.537 2.247 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -6.373 0.733 3.310 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -7.331 -0.228 3.599 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -8.187 -0.024 4.609 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -7.416 -1.396 2.857 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -6.521 -1.611 1.808 0.00 0.00 +0.012 A BRANCH 29 35 ATOM 35 C LIG 1 -4.488 1.584 1.998 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -4.429 2.411 0.903 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -5.343 2.492 -0.204 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -3.318 3.181 1.064 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -2.733 2.875 2.197 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -3.474 1.882 2.791 0.00 0.00 -0.129 NA ENDBRANCH 29 35 ENDBRANCH 5 28 BRANCH 3 41 ATOM 41 C LIG 1 -4.672 -1.838 -3.327 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -5.284 -3.195 -3.593 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.937 -2.863 -4.160 0.00 0.00 +0.010 C ENDBRANCH 3 41 TORSDOF 10