REMARK Name = BDB033910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.979 0.239 -1.474 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.569 -0.428 -2.804 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.052 -1.864 -2.652 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -0.193 -2.500 -4.022 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -0.451 -1.542 -5.051 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -1.236 -0.449 -4.597 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -0.446 0.404 -3.606 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 8 C LIG 1 3.447 0.009 -1.321 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.188 -0.378 -0.926 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.037 -1.113 -0.243 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 3.603 0.821 -2.234 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 4.631 -0.729 -0.647 0.00 0.00 +0.165 C BRANCH 12 14 ATOM 13 C LIG 1 6.313 1.107 -0.693 0.00 0.00 +0.213 C ATOM 14 N LIG 1 5.889 -0.138 -1.118 0.00 0.00 -0.304 N ATOM 15 H LIG 1 6.201 -0.420 -2.038 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 5.738 1.767 0.163 0.00 0.00 -0.276 OA BRANCH 13 18 ATOM 17 C LIG 1 8.053 2.920 -0.918 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.567 1.568 -1.411 0.00 0.00 +0.092 C ENDBRANCH 13 18 ENDBRANCH 12 14 BRANCH 12 19 ATOM 19 C LIG 1 4.513 -0.855 0.882 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 5.549 -1.790 1.442 0.00 0.00 +0.082 A ATOM 21 S LIG 1 5.191 -3.461 1.638 0.00 0.00 -0.072 S ATOM 22 C LIG 1 6.775 -3.730 2.260 0.00 0.00 +0.041 A ATOM 23 C LIG 1 7.465 -2.517 2.280 0.00 0.00 +0.079 A ATOM 24 C LIG 1 8.792 -2.496 2.756 0.00 0.00 +0.030 A ATOM 25 C LIG 1 9.391 -3.682 3.193 0.00 0.00 +0.022 A ATOM 26 C LIG 1 8.680 -4.877 3.160 0.00 0.00 +0.042 A ATOM 27 CL LIG 1 9.436 -6.327 3.700 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 7.362 -4.929 2.697 0.00 0.00 +0.037 A ATOM 29 N LIG 1 6.756 -1.425 1.814 0.00 0.00 -0.244 NA ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 1 30 ATOM 30 C LIG 1 -0.088 0.122 -0.367 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -1.028 1.125 -0.342 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -0.841 1.982 -0.852 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -0.101 -0.823 0.423 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 -2.034 1.198 0.722 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -3.186 2.040 0.140 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -4.009 1.341 -0.720 0.00 0.00 -0.307 N ATOM 37 H LIG 1 -3.937 0.331 -0.750 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -3.311 3.245 0.342 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 -5.231 1.936 -1.243 0.00 0.00 +0.110 C ATOM 40 C LIG 1 -5.675 1.258 -2.516 0.00 0.00 +0.014 A ATOM 41 C LIG 1 -7.023 0.931 -2.716 0.00 0.00 +0.125 A ATOM 42 C LIG 1 -7.431 0.281 -3.881 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -6.506 -0.006 -4.884 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -5.172 0.359 -4.722 0.00 0.00 +0.001 A ATOM 45 O LIG 1 -8.010 1.196 -1.804 0.00 0.00 -0.492 OA ATOM 46 C LIG 1 -7.661 2.186 -0.832 0.00 0.00 +0.231 C ATOM 47 C LIG 1 -4.760 0.991 -3.548 0.00 0.00 +0.009 A ATOM 48 C LIG 1 -6.330 1.869 -0.180 0.00 0.00 +0.068 C ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 49 ATOM 49 C LIG 1 -1.429 1.810 1.999 0.00 0.00 +0.035 C BRANCH 49 50 ATOM 50 C LIG 1 -2.121 1.434 3.328 0.00 0.00 -0.006 C ATOM 51 C LIG 1 -3.559 1.959 3.453 0.00 0.00 +0.019 C ATOM 52 C LIG 1 -4.266 1.277 4.623 0.00 0.00 +0.084 C ATOM 53 N LIG 1 -4.445 -0.162 4.383 0.00 0.00 -0.305 NA ATOM 54 C LIG 1 -4.669 -0.873 5.639 0.00 0.00 +0.104 C ATOM 55 C LIG 1 -3.384 -0.779 3.578 0.00 0.00 +0.084 C ATOM 56 C LIG 1 -2.033 -0.068 3.666 0.00 0.00 +0.019 C ENDBRANCH 49 50 ENDBRANCH 34 49 ENDBRANCH 31 34 ENDBRANCH 1 30 TORSDOF 13