REMARK Name = BDB053304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.168 -0.903 0.679 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.132 -0.459 0.697 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.617 -0.292 1.575 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.754 -1.185 -0.365 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.988 -0.039 1.701 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.246 -1.156 2.008 0.00 0.00 -0.288 N ATOM 7 C LIG 1 -1.789 -1.075 2.079 0.00 0.00 +0.162 C ATOM 8 C LIG 1 -1.348 -2.415 2.678 0.00 0.00 +0.033 C ATOM 9 C LIG 1 -2.605 -2.947 3.358 0.00 0.00 +0.021 C ATOM 10 C LIG 1 -3.723 -2.451 2.456 0.00 0.00 +0.109 C ATOM 11 O LIG 1 -3.452 1.066 1.552 0.00 0.00 -0.274 OA BRANCH 5 12 ATOM 12 C LIG 1 -5.511 -0.199 1.501 0.00 0.00 +0.160 C BRANCH 12 15 ATOM 13 C LIG 1 -7.806 2.825 1.773 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -7.410 1.374 1.798 0.00 0.00 +0.211 C ATOM 15 N LIG 1 -6.099 1.139 1.479 0.00 0.00 -0.304 N ATOM 16 H LIG 1 -5.449 1.911 1.358 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -8.204 0.485 2.090 0.00 0.00 -0.276 OA ENDBRANCH 12 15 BRANCH 12 18 ATOM 18 C LIG 1 -5.848 -0.986 0.228 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C LIG 1 -5.357 -0.315 -1.058 0.00 0.00 +0.123 C BRANCH 19 20 ATOM 20 C LIG 1 -5.659 -1.162 -2.264 0.00 0.00 +0.305 C ATOM 21 O LIG 1 -6.073 -2.309 -2.281 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.409 -0.508 -3.416 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 -5.619 -1.168 -4.109 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 0.920 -0.275 -0.521 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 2.397 -0.124 -0.092 0.00 0.00 +0.236 C ATOM 26 N LIG 1 3.295 -0.028 -1.133 0.00 0.00 -0.302 N ATOM 27 H LIG 1 2.885 0.328 -2.002 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 2.736 -0.131 1.092 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 4.691 0.335 -0.893 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 C LIG 1 4.807 1.869 -1.010 0.00 0.00 +0.231 C ATOM 31 O LIG 1 4.052 2.557 -1.694 0.00 0.00 -0.274 OA ATOM 32 N LIG 1 5.840 2.450 -0.332 0.00 0.00 -0.328 N ATOM 33 H LIG 1 5.984 3.441 -0.473 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 6.614 1.907 0.031 0.00 0.00 +0.145 HD ENDBRANCH 29 30 BRANCH 29 35 ATOM 35 C LIG 1 5.601 -0.351 -1.922 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 7.071 -0.268 -1.583 0.00 0.00 -0.045 A ATOM 37 C LIG 1 7.925 0.565 -2.319 0.00 0.00 +0.004 A ATOM 38 C LIG 1 9.277 0.663 -1.985 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.787 -0.072 -0.917 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.948 -0.908 -0.183 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.596 -1.008 -0.514 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 42 ATOM 42 C LIG 1 0.439 0.912 -1.386 0.00 0.00 +0.141 C ATOM 43 C LIG 1 0.546 2.264 -0.685 0.00 0.00 +0.040 C BRANCH 42 44 ATOM 44 O LIG 1 1.187 0.952 -2.612 0.00 0.00 -0.390 OA ATOM 45 H LIG 1 0.867 1.725 -3.115 0.00 0.00 +0.210 HD ENDBRANCH 42 44 ENDBRANCH 24 42 ENDBRANCH 2 24 TORSDOF 15