REMARK Name = BDB030657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.724 0.129 0.318 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.855 -1.205 0.778 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.696 -1.944 1.040 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.430 -1.378 0.860 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.305 -0.056 0.410 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.460 0.697 0.139 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.157 -1.747 0.920 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.448 -2.367 2.237 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.672 -3.892 2.133 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.768 -4.266 1.213 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.665 -5.671 0.830 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.822 -3.374 0.034 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.521 -2.589 -0.248 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 0.975 0.533 0.228 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.126 1.812 -0.182 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.420 2.090 -0.243 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.123 0.969 0.112 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.218 -0.032 0.416 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.583 0.940 0.145 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.145 -0.318 0.297 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.556 -1.135 0.250 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.268 1.952 0.031 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.584 -0.509 0.289 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.149 -0.485 -1.130 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.650 -0.797 -1.178 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.483 0.092 -0.358 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.370 1.509 -0.782 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.595 2.335 -0.361 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.808 1.885 -0.982 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 11.794 0.485 -1.291 0.00 0.00 +0.175 C ATOM 31 C LIG 1 10.900 -0.333 -0.347 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -4.141 2.064 -0.430 0.00 0.00 +0.248 C ATOM 33 N LIG 1 -3.940 0.808 0.095 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.740 0.222 0.315 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -3.282 2.812 -0.879 0.00 0.00 -0.270 OA BRANCH 32 43 ATOM 36 C LIG 1 -8.851 2.111 1.413 0.00 0.00 +0.047 C ATOM 37 C LIG 1 -7.839 2.517 0.384 0.00 0.00 -0.014 A ATOM 38 C LIG 1 -8.210 3.365 -0.666 0.00 0.00 +0.129 A ATOM 39 F LIG 1 -9.485 3.772 -0.755 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -7.285 3.803 -1.618 0.00 0.00 -0.014 A ATOM 41 C LIG 1 -7.720 4.696 -2.740 0.00 0.00 +0.047 C ATOM 42 C LIG 1 -5.960 3.358 -1.525 0.00 0.00 +0.019 A ATOM 43 C LIG 1 -5.567 2.501 -0.486 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -6.504 2.099 0.478 0.00 0.00 +0.019 A ENDBRANCH 32 43 ENDBRANCH 1 33 TORSDOF 9