REMARK Name = BDB029230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.570 -0.040 1.859 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.132 -1.125 1.246 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.158 -0.680 0.440 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.904 -1.668 -0.318 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.437 -2.974 -0.126 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.382 -3.262 0.730 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.103 -4.040 -0.842 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.861 -1.388 -1.036 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.214 0.741 0.552 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.704 -2.397 1.425 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.220 1.098 1.450 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.091 1.714 -0.085 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.604 2.920 -0.603 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.297 3.220 -0.526 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.463 3.830 -1.215 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -4.968 4.983 -1.689 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.822 3.547 -1.343 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.323 2.332 -0.859 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.462 1.441 -0.199 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.755 1.995 -1.052 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.573 2.879 -1.282 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.113 0.676 -1.027 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -10.063 0.467 -1.308 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.431 -0.064 -1.155 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.616 4.483 -1.955 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.555 4.205 -1.865 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.479 -0.091 2.816 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.140 -1.329 1.486 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.615 -2.021 1.484 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.124 -0.134 2.136 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.646 0.820 2.227 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 3.534 -1.228 -0.127 0.00 0.00 +0.126 A ATOM 33 N LIG 1 3.590 -2.467 -0.656 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 2.539 -3.297 -0.488 0.00 0.00 +0.235 A ATOM 35 F LIG 1 2.651 -4.519 -1.036 0.00 0.00 -0.182 F ATOM 36 C LIG 1 1.388 -2.967 0.204 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 0.114 -4.122 0.363 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 1.310 -1.694 0.766 0.00 0.00 +0.060 A ATOM 39 C LIG 1 2.398 -0.831 0.587 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 5.953 -0.901 -2.348 0.00 0.00 +0.029 C ATOM 41 C LIG 1 5.880 -0.977 -0.822 0.00 0.00 +0.086 C ATOM 42 N LIG 1 4.611 -0.383 -0.340 0.00 0.00 -0.310 N ATOM 43 C LIG 1 4.683 0.959 0.254 0.00 0.00 +0.122 C ATOM 44 C LIG 1 5.833 1.801 -0.346 0.00 0.00 +0.103 C ATOM 45 N LIG 1 7.173 1.182 -0.331 0.00 0.00 -0.294 NA ATOM 46 C LIG 1 7.095 -0.282 -0.141 0.00 0.00 +0.106 C BRANCH 45 47 ATOM 47 C LIG 1 8.073 1.828 0.651 0.00 0.00 +0.156 C BRANCH 47 48 ATOM 48 C LIG 1 9.517 1.297 0.749 0.00 0.00 +0.355 C ATOM 49 F LIG 1 10.088 1.200 -0.476 0.00 0.00 -0.208 F ATOM 50 F LIG 1 9.535 0.056 1.300 0.00 0.00 -0.208 F ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9