REMARK Name = BDB027209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.111 -1.167 -0.707 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.090 -0.781 -1.318 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.266 -1.499 -1.027 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.228 -2.593 -0.164 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.071 -2.990 0.415 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.048 -2.281 0.134 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.425 -3.387 0.189 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.525 -4.005 1.449 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.648 -4.752 1.792 0.00 0.00 +0.124 A ATOM 10 F LIG 1 -4.716 -5.323 3.002 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -5.701 -4.913 0.902 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -5.626 -4.322 -0.354 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.499 -3.568 -0.706 0.00 0.00 +0.010 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 14 C LIG 1 3.306 0.712 0.028 0.00 0.00 +0.056 C ATOM 15 C LIG 1 1.861 0.187 0.267 0.00 0.00 +0.129 C ATOM 16 N LIG 1 1.290 -0.448 -0.949 0.00 0.00 -0.327 N ATOM 17 C LIG 1 2.251 -1.129 -1.838 0.00 0.00 +0.105 C ATOM 18 C LIG 1 3.490 -1.606 -1.086 0.00 0.00 +0.021 C ATOM 19 C LIG 1 4.217 -0.485 -0.333 0.00 0.00 +0.027 C BRANCH 14 20 ATOM 20 N LIG 1 3.369 1.685 -1.099 0.00 0.00 -0.322 NA ATOM 21 H LIG 1 4.303 2.108 -1.067 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 2.733 2.458 -0.893 0.00 0.00 +0.119 HD ENDBRANCH 14 20 BRANCH 14 23 ATOM 23 C LIG 1 3.810 1.417 1.316 0.00 0.00 +0.182 C BRANCH 23 25 ATOM 24 C LIG 1 5.629 2.591 2.257 0.00 0.00 +0.194 C ATOM 25 O LIG 1 5.136 1.919 1.105 0.00 0.00 -0.381 OA ENDBRANCH 23 25 ENDBRANCH 14 23 ENDBRANCH 1 16 BRANCH 2 26 ATOM 26 C LIG 1 -1.160 0.387 -2.272 0.00 0.00 +0.161 C BRANCH 26 27 ATOM 27 N LIG 1 -1.027 1.665 -1.603 0.00 0.00 -0.310 N ATOM 28 C LIG 1 -1.941 2.251 -0.772 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -1.351 3.447 -0.390 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -2.079 4.249 0.505 0.00 0.00 +0.147 A ATOM 31 N LIG 1 -3.297 3.824 0.912 0.00 0.00 -0.219 NA ATOM 32 C LIG 1 -3.746 2.635 0.453 0.00 0.00 +0.225 A ATOM 33 N LIG 1 -0.128 3.617 -1.008 0.00 0.00 -0.231 NA ATOM 34 N LIG 1 -3.143 1.781 -0.398 0.00 0.00 -0.216 NA ATOM 35 C LIG 1 0.021 2.536 -1.747 0.00 0.00 +0.202 A BRANCH 30 36 ATOM 36 N LIG 1 -1.620 5.474 0.976 0.00 0.00 -0.341 N ATOM 37 H LIG 1 -0.914 5.888 0.376 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 -2.381 6.066 1.280 0.00 0.00 +0.144 HD ENDBRANCH 30 36 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 8