REMARK Name = BDB032053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.666 0.424 -0.430 0.00 0.00 +0.014 A ATOM 2 C LIG 1 2.402 -0.394 -1.561 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.305 0.128 -2.211 0.00 0.00 +0.149 A ATOM 4 N LIG 1 0.695 -0.344 -3.324 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 1.269 -1.411 -3.799 0.00 0.00 +0.204 A ATOM 6 N LIG 1 2.379 -2.048 -3.263 0.00 0.00 -0.302 N ATOM 7 C LIG 1 2.919 -3.232 -3.896 0.00 0.00 +0.153 C ATOM 8 N LIG 1 0.899 1.243 -1.530 0.00 0.00 -0.322 N ATOM 9 C LIG 1 3.030 -1.574 -2.116 0.00 0.00 +0.263 A ATOM 10 O LIG 1 4.034 -2.093 -1.639 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 1.718 1.435 -0.444 0.00 0.00 +0.097 A ENDROOT BRANCH 1 16 ATOM 12 C LIG 1 5.494 1.284 1.896 0.00 0.00 +0.163 A ATOM 13 C LIG 1 5.623 0.076 2.600 0.00 0.00 +0.171 A ATOM 14 C LIG 1 4.760 -1.000 2.341 0.00 0.00 +0.082 A ATOM 15 C LIG 1 3.800 -0.885 1.329 0.00 0.00 +0.025 A ATOM 16 C LIG 1 3.674 0.306 0.608 0.00 0.00 -0.011 A ATOM 17 C LIG 1 4.518 1.388 0.901 0.00 0.00 +0.058 A BRANCH 14 18 ATOM 18 C LIG 1 4.797 -2.273 3.107 0.00 0.00 +0.245 C ATOM 19 O LIG 1 4.380 -3.328 2.651 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 5.286 -2.211 4.387 0.00 0.00 -0.325 N ATOM 21 H LIG 1 5.240 -1.330 4.891 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 5.119 -3.045 4.939 0.00 0.00 +0.145 HD ENDBRANCH 14 18 BRANCH 13 23 ATOM 23 O LIG 1 6.630 -0.015 3.534 0.00 0.00 -0.503 OA ATOM 24 H LIG 1 6.856 -0.958 3.643 0.00 0.00 +0.292 HD ENDBRANCH 13 23 BRANCH 12 25 ATOM 25 O LIG 1 6.382 2.271 2.234 0.00 0.00 -0.489 OA BRANCH 25 27 ATOM 26 C LIG 1 6.964 3.778 0.429 0.00 0.00 +0.048 C ATOM 27 C LIG 1 6.194 3.589 1.725 0.00 0.00 +0.226 C ENDBRANCH 25 27 ENDBRANCH 12 25 ENDBRANCH 1 16 BRANCH 8 28 ATOM 28 C LIG 1 -0.206 2.099 -1.917 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 -1.534 1.576 -1.406 0.00 0.00 +0.237 C ATOM 30 N LIG 1 -1.988 0.453 -2.078 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -1.330 0.014 -2.728 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -2.116 2.154 -0.491 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.211 -0.242 -1.881 0.00 0.00 +0.057 A ATOM 34 C LIG 1 -3.436 -1.428 -2.581 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -2.289 -2.091 -3.683 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -4.635 -2.086 -2.379 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -5.606 -1.653 -1.544 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 -5.406 -0.511 -0.850 0.00 0.00 +0.123 A ATOM 39 C LIG 1 -4.220 0.213 -1.025 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 -6.422 -0.042 0.003 0.00 0.00 -0.308 N ATOM 41 C LIG 1 -5.981 0.450 1.340 0.00 0.00 +0.097 C ATOM 42 C LIG 1 -6.092 1.974 1.386 0.00 0.00 +0.030 C ATOM 43 C LIG 1 -6.851 -0.148 2.479 0.00 0.00 +0.182 C ATOM 44 O LIG 1 -6.965 -1.572 2.400 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 -7.404 -2.031 1.109 0.00 0.00 +0.179 C ATOM 46 C LIG 1 -7.609 -0.918 0.066 0.00 0.00 +0.135 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 9