REMARK Name = BDB040658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.075 -2.187 -2.795 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.563 -1.692 -1.805 0.00 0.00 +0.310 C ATOM 3 N LIG 1 -2.998 -0.598 -1.125 0.00 0.00 -0.215 N ATOM 4 C LIG 1 -1.999 -0.151 -0.296 0.00 0.00 +0.251 C ATOM 5 O LIG 1 -1.994 0.905 0.318 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -0.882 -1.203 -0.290 0.00 0.00 +0.138 C ATOM 7 C LIG 1 0.475 -0.667 -0.642 0.00 0.00 -0.012 A ATOM 8 C LIG 1 1.266 -0.567 0.508 0.00 0.00 -0.041 A ATOM 9 C LIG 1 2.559 -0.066 0.453 0.00 0.00 +0.012 A ATOM 10 C LIG 1 3.086 0.330 -0.787 0.00 0.00 -0.015 A ATOM 11 C LIG 1 2.282 0.219 -1.941 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.505 -0.998 1.724 0.00 0.00 +0.038 C ATOM 13 C LIG 1 0.973 -0.275 -1.875 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.646 -1.806 1.103 0.00 0.00 +0.045 C ATOM 15 N LIG 1 -1.398 -2.145 -1.240 0.00 0.00 -0.281 N ATOM 16 H LIG 1 -0.843 -2.850 -1.709 0.00 0.00 +0.152 HD ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 4.437 0.860 -0.893 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.462 0.622 0.001 0.00 0.00 +0.117 A ATOM 19 N LIG 1 6.562 1.278 -0.484 0.00 0.00 -0.265 N ATOM 20 N LIG 1 6.306 1.990 -1.596 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 5.026 1.713 -1.857 0.00 0.00 +0.142 A BRANCH 19 22 ATOM 22 C LIG 1 7.841 1.379 0.240 0.00 0.00 +0.135 C ATOM 23 C LIG 1 8.403 0.026 0.716 0.00 0.00 +0.113 C ATOM 24 N LIG 1 9.691 0.337 0.080 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 9.073 1.440 -0.680 0.00 0.00 +0.113 C BRANCH 24 26 ATOM 26 C LIG 1 10.824 0.782 0.911 0.00 0.00 +0.108 C ATOM 27 C LIG 1 11.268 -0.363 1.835 0.00 0.00 +0.181 C ATOM 28 O LIG 1 10.776 0.335 3.009 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 10.502 1.516 2.215 0.00 0.00 +0.181 C ENDBRANCH 24 26 ENDBRANCH 19 22 ENDBRANCH 10 17 BRANCH 3 30 ATOM 30 C LIG 1 -4.116 0.215 -1.543 0.00 0.00 +0.213 C BRANCH 30 31 ATOM 31 C LIG 1 -5.079 0.578 -0.413 0.00 0.00 +0.235 C ATOM 32 N LIG 1 -6.026 -0.326 0.078 0.00 0.00 -0.276 N ATOM 33 O LIG 1 -5.013 1.720 0.059 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -6.124 -1.830 -0.199 0.00 0.00 +0.179 C ATOM 35 C LIG 1 -6.119 -2.312 -1.660 0.00 0.00 +0.197 C ATOM 36 O LIG 1 -7.283 -3.145 -1.431 0.00 0.00 -0.375 OA ATOM 37 C LIG 1 -7.569 -2.395 -0.227 0.00 0.00 +0.197 C BRANCH 34 38 ATOM 38 C LIG 1 -5.283 -2.657 0.759 0.00 0.00 +0.415 C ATOM 39 F LIG 1 -3.986 -2.266 0.732 0.00 0.00 -0.168 F ATOM 40 F LIG 1 -5.313 -3.982 0.488 0.00 0.00 -0.168 F ATOM 41 F LIG 1 -5.717 -2.488 2.034 0.00 0.00 -0.168 F ENDBRANCH 34 38 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -6.838 0.181 1.208 0.00 0.00 +0.164 C BRANCH 42 43 ATOM 43 C LIG 1 -7.906 1.173 0.781 0.00 0.00 +0.059 A ATOM 44 N LIG 1 -8.936 0.694 0.030 0.00 0.00 -0.255 NA ATOM 45 C LIG 1 -9.885 1.582 -0.355 0.00 0.00 +0.149 A ATOM 46 C LIG 1 -9.862 2.922 -0.018 0.00 0.00 +0.141 A ATOM 47 F LIG 1 -10.832 3.748 -0.431 0.00 0.00 -0.204 F ATOM 48 C LIG 1 -8.816 3.401 0.754 0.00 0.00 +0.042 A ATOM 49 C LIG 1 -7.820 2.516 1.161 0.00 0.00 +0.028 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 9