REMARK Name = BDB027218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.437 -0.780 0.263 0.00 0.00 +0.053 A ATOM 2 C LIG 1 0.096 0.326 -0.415 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.464 0.326 -0.747 0.00 0.00 +0.035 A ATOM 4 C LIG 1 2.264 -0.765 -0.414 0.00 0.00 +0.074 A ATOM 5 N LIG 1 1.766 -1.843 0.228 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.451 -1.826 0.544 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.698 -0.795 -0.711 0.00 0.00 +0.036 A ATOM 8 C LIG 1 4.268 -1.831 -1.462 0.00 0.00 +0.136 A ATOM 9 F LIG 1 3.497 -2.809 -1.963 0.00 0.00 -0.205 F ATOM 10 C LIG 1 5.635 -1.872 -1.748 0.00 0.00 +0.084 A ATOM 11 C LIG 1 6.472 -0.863 -1.280 0.00 0.00 +0.123 A ATOM 12 C LIG 1 5.924 0.182 -0.533 0.00 0.00 +0.046 A ATOM 13 C LIG 1 4.555 0.218 -0.250 0.00 0.00 +0.016 A BRANCH 11 14 ATOM 14 O LIG 1 7.821 -0.776 -1.485 0.00 0.00 -0.495 OA ATOM 15 C LIG 1 8.435 -1.851 -2.184 0.00 0.00 +0.277 C ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 18 ATOM 16 C LIG 1 -4.053 -1.769 0.023 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -2.553 -1.664 -0.386 0.00 0.00 +0.129 C ATOM 18 N LIG 1 -1.811 -0.819 0.595 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.077 -1.122 2.025 0.00 0.00 +0.105 C ATOM 20 C LIG 1 -2.850 -2.421 2.212 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -4.150 -2.473 1.400 0.00 0.00 +0.027 C BRANCH 16 22 ATOM 22 N LIG 1 -4.602 -0.386 0.152 0.00 0.00 -0.322 NA ATOM 23 H LIG 1 -3.917 0.161 0.680 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -4.620 0.053 -0.768 0.00 0.00 +0.119 HD ENDBRANCH 16 22 BRANCH 16 25 ATOM 25 C LIG 1 -4.822 -2.561 -1.073 0.00 0.00 +0.182 C BRANCH 25 27 ATOM 26 C LIG 1 -7.100 -2.074 -0.531 0.00 0.00 +0.194 C ATOM 27 O LIG 1 -6.100 -3.071 -0.685 0.00 0.00 -0.381 OA ENDBRANCH 25 27 ENDBRANCH 16 25 ENDBRANCH 1 18 BRANCH 2 28 ATOM 28 C LIG 1 -0.736 1.535 -0.758 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 N LIG 1 -0.573 2.583 0.230 0.00 0.00 -0.310 N ATOM 30 C LIG 1 0.307 3.627 0.164 0.00 0.00 +0.166 A ATOM 31 C LIG 1 0.070 4.362 1.315 0.00 0.00 +0.147 A ATOM 32 C LIG 1 0.861 5.508 1.504 0.00 0.00 +0.147 A ATOM 33 N LIG 1 1.770 5.829 0.555 0.00 0.00 -0.219 NA ATOM 34 C LIG 1 1.893 5.017 -0.517 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -0.950 3.799 2.057 0.00 0.00 -0.231 NA ATOM 36 N LIG 1 1.206 3.891 -0.800 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 -1.308 2.731 1.376 0.00 0.00 +0.202 A BRANCH 32 38 ATOM 38 N LIG 1 0.740 6.343 2.607 0.00 0.00 -0.341 N ATOM 39 H LIG 1 1.085 7.275 2.422 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -0.151 6.253 3.084 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9