REMARK Name = BDB029010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.589 -0.216 -1.853 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.221 -1.374 -1.495 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.196 -1.065 -0.574 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.021 -2.145 -0.072 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.691 -3.390 -0.622 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.652 -3.544 -1.526 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.445 -4.542 -0.180 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.910 -1.986 0.756 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.138 0.338 -0.336 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.892 -2.593 -1.982 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.130 0.830 -1.149 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.900 1.188 0.565 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.386 2.432 0.134 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.112 3.276 0.996 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.353 2.853 2.310 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.865 1.612 2.741 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.147 1.086 4.364 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.141 0.787 1.881 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.565 4.583 0.432 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.271 4.928 -0.706 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.319 5.396 1.226 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.594 6.303 0.878 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.532 5.138 2.184 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.060 3.643 3.191 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.119 3.148 4.032 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.516 -0.117 -2.825 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.031 -1.613 -1.677 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.796 -2.216 -1.630 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.154 -0.339 -2.198 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.679 0.564 -2.192 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.514 -1.935 -0.327 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.411 -3.078 0.381 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.223 -3.730 0.387 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.093 -3.292 -0.281 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.361 -4.210 -0.179 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.181 -2.104 -1.006 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.416 -1.448 -1.043 0.00 0.00 +0.068 A BRANCH 31 45 ATOM 38 C LIG 1 8.323 3.442 0.969 0.00 0.00 +0.133 C ATOM 39 N LIG 1 7.665 2.277 0.438 0.00 0.00 -0.287 N ATOM 40 C LIG 1 8.157 0.974 0.613 0.00 0.00 +0.305 C ATOM 41 O LIG 1 9.261 0.659 1.020 0.00 0.00 -0.252 OA ATOM 42 N LIG 1 7.131 0.111 0.257 0.00 0.00 -0.278 N ATOM 43 C LIG 1 6.044 0.829 -0.378 0.00 0.00 +0.112 C ATOM 44 C LIG 1 4.691 0.182 -0.065 0.00 0.00 +0.130 C ATOM 45 N LIG 1 4.752 -1.270 -0.390 0.00 0.00 -0.312 N ATOM 46 C LIG 1 5.844 -1.986 0.333 0.00 0.00 +0.125 C ATOM 47 C LIG 1 7.213 -1.325 0.079 0.00 0.00 +0.128 C ATOM 48 C LIG 1 6.242 2.247 0.145 0.00 0.00 +0.133 C ENDBRANCH 31 45 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7