REMARK Name = BDB064634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.840 1.725 -0.896 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.327 0.590 -1.480 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.940 -0.047 -1.980 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.197 2.408 -0.102 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.708 0.793 0.431 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.188 1.934 -0.145 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.297 2.047 -1.299 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.417 3.518 -1.687 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.605 4.242 -0.352 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.328 3.219 0.529 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -4.258 0.839 1.536 0.00 0.00 -0.274 OA BRANCH 5 15 ATOM 12 C LIG 1 -2.377 -3.152 2.052 0.00 0.00 +0.109 C ATOM 13 C LIG 1 -2.397 -1.939 1.159 0.00 0.00 +0.213 C ATOM 14 N LIG 1 -3.568 -1.691 0.479 0.00 0.00 -0.290 N ATOM 15 C LIG 1 -3.690 -0.518 -0.396 0.00 0.00 +0.168 C ATOM 16 C LIG 1 -5.006 -0.756 -1.201 0.00 0.00 -0.006 C ATOM 17 C LIG 1 -6.253 -0.073 -0.607 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -4.867 -0.324 -2.665 0.00 0.00 +0.013 C ATOM 19 C LIG 1 -5.171 -2.289 -1.107 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -4.656 -2.627 0.283 0.00 0.00 +0.109 C ATOM 21 O LIG 1 -1.402 -1.223 1.042 0.00 0.00 -0.276 OA ENDBRANCH 5 15 BRANCH 9 22 ATOM 22 O LIG 1 -3.383 5.416 -0.546 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 -2.829 6.051 -1.033 0.00 0.00 +0.210 HD ENDBRANCH 9 22 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 0.885 -0.039 -0.948 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 0.783 -1.532 -1.318 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -0.046 -1.965 -2.121 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 1.678 -2.373 -0.726 0.00 0.00 -0.328 N ATOM 28 H LIG 1 2.189 -2.087 0.101 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 1.544 -3.364 -0.875 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 2.150 0.609 -1.530 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.394 0.348 -0.712 0.00 0.00 -0.045 A ATOM 32 C LIG 1 3.533 0.914 0.561 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.674 0.664 1.328 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.709 -0.153 0.845 0.00 0.00 -0.018 A ATOM 35 C LIG 1 5.562 -0.709 -0.436 0.00 0.00 +0.009 A ATOM 36 C LIG 1 4.422 -0.461 -1.207 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 6.911 -0.415 1.654 0.00 0.00 -0.018 A ATOM 38 C LIG 1 7.348 -1.728 1.901 0.00 0.00 +0.008 A ATOM 39 C LIG 1 8.489 -1.976 2.669 0.00 0.00 +0.001 A ATOM 40 C LIG 1 9.214 -0.915 3.203 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.800 0.394 2.970 0.00 0.00 +0.001 A ATOM 42 C LIG 1 7.659 0.641 2.203 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 8