REMARK Name = BDB019425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.479 -2.434 -0.903 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.296 -2.995 -1.349 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.017 -3.127 -0.647 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.344 -4.586 -0.926 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.080 -4.766 -2.386 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.313 -3.863 -2.526 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.505 -2.583 -1.571 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.103 -2.223 -1.211 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.688 -1.173 -1.993 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -0.305 -0.951 -2.036 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.287 -2.440 -0.956 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.612 -0.354 -2.740 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.153 0.801 -1.940 0.00 0.00 -0.030 A ATOM 14 C LIG 1 1.534 2.052 -1.983 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.042 3.120 -1.236 0.00 0.00 +0.009 A ATOM 16 C LIG 1 3.172 2.959 -0.421 0.00 0.00 -0.009 A ATOM 17 C LIG 1 3.796 1.707 -0.389 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.290 0.640 -1.137 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 3.676 4.066 0.399 0.00 0.00 +0.051 A ATOM 20 C LIG 1 4.011 4.115 1.751 0.00 0.00 +0.158 A ATOM 21 N LIG 1 4.476 5.370 2.181 0.00 0.00 -0.243 NA ATOM 22 C LIG 1 4.491 6.215 1.178 0.00 0.00 +0.157 A ATOM 23 S LIG 1 3.961 5.605 -0.325 0.00 0.00 -0.075 S BRANCH 20 24 ATOM 24 C LIG 1 3.929 2.983 2.735 0.00 0.00 +0.435 C ATOM 25 F LIG 1 5.021 2.174 2.661 0.00 0.00 -0.164 F ATOM 26 F LIG 1 3.852 3.413 4.024 0.00 0.00 -0.164 F ATOM 27 F LIG 1 2.846 2.187 2.541 0.00 0.00 -0.164 F ENDBRANCH 20 24 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 28 ATOM 28 O LIG 1 -0.361 -6.131 -2.658 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -1.115 -6.407 -2.107 0.00 0.00 +0.210 HD ENDBRANCH 5 28 BRANCH 1 30 ATOM 30 C LIG 1 -2.513 -1.771 0.508 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 N LIG 1 -1.537 -0.684 0.687 0.00 0.00 -0.281 N ATOM 32 C LIG 1 -1.554 0.448 -0.123 0.00 0.00 +0.248 C ATOM 33 O LIG 1 -1.916 0.521 -1.282 0.00 0.00 -0.270 OA ATOM 34 C LIG 1 -1.072 1.573 0.684 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -0.742 1.089 1.945 0.00 0.00 -0.018 A ATOM 36 C LIG 1 -0.284 1.953 2.925 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -0.183 3.314 2.612 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -0.545 3.792 1.340 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -1.004 2.914 0.357 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -1.008 -0.374 2.014 0.00 0.00 +0.144 C ENDBRANCH 30 31 BRANCH 30 42 ATOM 41 C LIG 1 -4.817 -2.637 1.218 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -3.939 -1.393 1.021 0.00 0.00 +0.012 C ATOM 43 C LIG 1 -4.690 -0.346 0.193 0.00 0.00 +0.009 C ENDBRANCH 30 42 ENDBRANCH 1 30 TORSDOF 9