REMARK Name = BDB061399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.955 -2.271 -0.177 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.586 -2.631 0.202 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.538 -1.754 0.022 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.729 -0.656 -0.521 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.499 -4.041 0.556 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.948 -4.512 0.677 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.685 -3.604 -0.302 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -3.148 -0.067 0.849 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -2.397 0.150 0.191 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.534 -1.386 0.946 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -4.193 -1.829 1.888 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -3.464 0.903 1.868 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -7.296 2.769 1.097 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -7.203 1.643 1.922 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -5.965 1.043 2.172 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -4.793 1.564 1.608 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.886 2.683 0.773 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -6.126 3.283 0.522 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -9.350 4.044 3.231 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -9.509 3.932 1.757 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.596 3.395 0.859 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -9.219 3.528 -0.738 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -10.630 4.266 -0.115 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -10.676 4.418 1.188 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -3.092 -5.873 0.311 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -4.026 -6.112 0.441 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 0.849 -2.134 0.601 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 1.127 -1.478 1.996 0.00 0.00 -0.011 C ATOM 29 C LIG 1 2.524 -1.908 2.500 0.00 0.00 +0.013 C ATOM 30 C LIG 1 0.094 -1.941 3.042 0.00 0.00 +0.013 C ATOM 31 C LIG 1 1.094 0.063 1.940 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 1.859 -1.748 -0.382 0.00 0.00 -0.303 N ATOM 33 H LIG 1 1.848 -0.790 -0.737 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 2.725 -2.642 -0.950 0.00 0.00 +0.216 C ATOM 35 O LIG 1 2.713 -3.842 -0.696 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 3.781 -2.028 -1.843 0.00 0.00 +0.124 C BRANCH 36 37 ATOM 37 C LIG 1 3.209 -1.115 -2.913 0.00 0.00 +0.169 C BRANCH 37 38 ATOM 38 O LIG 1 2.752 0.095 -2.294 0.00 0.00 -0.376 OA BRANCH 38 39 ATOM 39 C LIG 1 2.691 1.197 -3.208 0.00 0.00 +0.201 C BRANCH 39 40 ATOM 40 C LIG 1 3.904 2.103 -3.004 0.00 0.00 +0.260 C BRANCH 40 41 ATOM 41 O LIG 1 5.093 1.410 -3.422 0.00 0.00 -0.462 OA BRANCH 41 42 ATOM 42 C LIG 1 6.260 1.958 -2.962 0.00 0.00 +0.312 C ATOM 43 O LIG 1 6.333 3.014 -2.348 0.00 0.00 -0.250 OA BRANCH 42 44 ATOM 44 C LIG 1 7.427 1.082 -3.366 0.00 0.00 +0.155 C BRANCH 44 45 ATOM 45 C LIG 1 8.559 1.086 -2.370 0.00 0.00 -0.037 A ATOM 46 C LIG 1 8.538 0.210 -1.275 0.00 0.00 +0.004 A ATOM 47 C LIG 1 9.573 0.221 -0.345 0.00 0.00 +0.000 A ATOM 48 C LIG 1 10.638 1.106 -0.497 0.00 0.00 +0.000 A ATOM 49 C LIG 1 10.667 1.984 -1.577 0.00 0.00 +0.000 A ATOM 50 C LIG 1 9.631 1.978 -2.508 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 17