REMARK Name = BDB065180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.996 1.587 0.788 0.00 0.00 +0.038 C ATOM 2 C LIG 1 3.300 2.900 1.542 0.00 0.00 +0.025 C ATOM 3 C LIG 1 2.163 0.706 1.734 0.00 0.00 +0.025 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 4.318 0.905 0.288 0.00 0.00 +0.175 C BRANCH 4 5 ATOM 5 C LIG 1 5.255 0.515 1.461 0.00 0.00 +0.238 C ATOM 6 N LIG 1 6.339 1.304 1.772 0.00 0.00 -0.286 N ATOM 7 C LIG 1 6.815 2.525 1.088 0.00 0.00 +0.164 C ATOM 8 C LIG 1 7.818 3.160 2.067 0.00 0.00 +0.065 C ATOM 9 C LIG 1 7.465 2.548 3.413 0.00 0.00 +0.134 C ATOM 10 C LIG 1 7.031 1.132 3.043 0.00 0.00 +0.140 C ATOM 11 O LIG 1 5.027 -0.513 2.111 0.00 0.00 -0.273 OA BRANCH 7 12 ATOM 12 C LIG 1 7.558 2.249 -0.231 0.00 0.00 +0.234 C ATOM 13 N LIG 1 8.046 0.970 -0.351 0.00 0.00 -0.310 N ATOM 14 H LIG 1 7.801 0.289 0.353 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 7.800 3.150 -1.031 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 8.821 0.542 -1.490 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 10.270 0.403 -1.103 0.00 0.00 -0.030 A ATOM 18 C LIG 1 10.792 -0.830 -0.694 0.00 0.00 +0.006 A ATOM 19 C LIG 1 12.132 -0.941 -0.313 0.00 0.00 +0.009 A ATOM 20 C LIG 1 12.971 0.180 -0.325 0.00 0.00 -0.010 A ATOM 21 C LIG 1 12.446 1.417 -0.721 0.00 0.00 +0.009 A ATOM 22 C LIG 1 11.107 1.528 -1.103 0.00 0.00 +0.006 A BRANCH 20 23 ATOM 23 C LIG 1 14.376 0.046 0.051 0.00 0.00 +0.042 A ATOM 24 C LIG 1 15.387 -0.716 -0.521 0.00 0.00 +0.053 A ATOM 25 C LIG 1 15.278 -1.596 -1.715 0.00 0.00 +0.067 C ATOM 26 N LIG 1 16.619 -0.622 0.111 0.00 0.00 -0.252 NA ATOM 27 C LIG 1 16.531 0.198 1.132 0.00 0.00 +0.156 A ATOM 28 S LIG 1 14.996 0.898 1.409 0.00 0.00 -0.075 S ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 9 29 ATOM 29 O LIG 1 6.377 3.284 3.975 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 6.139 2.862 4.820 0.00 0.00 +0.210 HD ENDBRANCH 9 29 ENDBRANCH 4 5 BRANCH 4 31 ATOM 31 N LIG 1 4.068 -0.368 -0.401 0.00 0.00 -0.300 N ATOM 32 H LIG 1 3.630 -1.101 0.147 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 4.828 -0.784 -1.467 0.00 0.00 +0.251 C ATOM 34 O LIG 1 5.653 -0.091 -2.046 0.00 0.00 -0.272 OA BRANCH 33 35 ATOM 35 C LIG 1 4.599 -2.207 -1.858 0.00 0.00 +0.187 C ATOM 36 C LIG 1 5.180 -3.314 -1.010 0.00 0.00 +0.053 C ATOM 37 C LIG 1 5.734 -3.052 -2.379 0.00 0.00 +0.053 C ATOM 38 F LIG 1 3.347 -2.491 -2.406 0.00 0.00 -0.232 F ENDBRANCH 33 35 ENDBRANCH 4 31 ENDBRANCH 1 4 BRANCH 1 39 ATOM 39 S LIG 1 1.982 2.165 -0.682 0.00 0.00 -0.152 S BRANCH 39 40 ATOM 40 C LIG 1 1.079 0.667 -1.219 0.00 0.00 +0.073 C BRANCH 40 44 ATOM 41 C LIG 1 -3.319 0.236 -1.178 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.280 -0.715 -1.795 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -0.983 -0.787 -0.993 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -0.364 0.595 -0.681 0.00 0.00 -0.001 C ATOM 45 C LIG 1 -1.246 1.747 -1.195 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -2.687 1.569 -0.726 0.00 0.00 +0.005 C BRANCH 41 47 ATOM 47 C LIG 1 -4.088 -0.399 0.008 0.00 0.00 +0.088 C BRANCH 47 52 ATOM 48 C LIG 1 -8.720 -3.353 0.585 0.00 0.00 +0.247 C ATOM 49 N LIG 1 -7.512 -2.700 0.377 0.00 0.00 -0.295 N ATOM 50 C LIG 1 -6.274 -3.407 0.701 0.00 0.00 +0.123 C ATOM 51 C LIG 1 -5.098 -2.431 0.868 0.00 0.00 +0.103 C ATOM 52 N LIG 1 -4.811 -1.630 -0.343 0.00 0.00 -0.299 NA ATOM 53 C LIG 1 -6.026 -1.386 -1.147 0.00 0.00 +0.103 C ATOM 54 C LIG 1 -7.355 -1.444 -0.367 0.00 0.00 +0.123 C ATOM 55 O LIG 1 -8.806 -4.524 0.948 0.00 0.00 -0.270 OA BRANCH 48 59 ATOM 56 C LIG 1 -12.366 -1.203 -0.098 0.00 0.00 +0.076 A ATOM 57 C LIG 1 -12.117 -2.440 -0.748 0.00 0.00 +0.142 A ATOM 58 C LIG 1 -10.931 -3.140 -0.510 0.00 0.00 +0.060 A ATOM 59 C LIG 1 -9.976 -2.603 0.357 0.00 0.00 +0.040 A ATOM 60 C LIG 1 -10.219 -1.404 1.027 0.00 0.00 +0.015 A ATOM 61 C LIG 1 -11.406 -0.707 0.791 0.00 0.00 +0.028 A BRANCH 57 62 ATOM 62 O LIG 1 -13.118 -2.863 -1.595 0.00 0.00 -0.493 OA ATOM 63 C LIG 1 -12.879 -4.054 -2.334 0.00 0.00 +0.277 C ENDBRANCH 57 62 BRANCH 56 64 ATOM 64 N LIG 1 -13.558 -0.526 -0.398 0.00 0.00 -0.281 N ATOM 65 H LIG 1 -14.192 -1.052 -0.991 0.00 0.00 +0.155 HD BRANCH 64 71 ATOM 66 C LIG 1 -14.042 2.753 1.029 0.00 0.00 +0.142 A ATOM 67 C LIG 1 -15.315 3.056 0.561 0.00 0.00 +0.099 A ATOM 68 CL LIG 1 -16.120 4.538 0.897 0.00 0.00 -0.078 Cl ATOM 69 C LIG 1 -15.913 2.102 -0.225 0.00 0.00 +0.137 A ATOM 70 N LIG 1 -15.337 0.926 -0.542 0.00 0.00 -0.221 NA ATOM 71 C LIG 1 -14.114 0.693 -0.040 0.00 0.00 +0.221 A ATOM 72 N LIG 1 -13.456 1.573 0.734 0.00 0.00 -0.198 NA BRANCH 66 74 ATOM 73 C LIG 1 -11.996 3.332 2.182 0.00 0.00 +0.127 C ATOM 74 N LIG 1 -13.377 3.660 1.882 0.00 0.00 -0.331 N ATOM 75 H LIG 1 -13.488 4.607 1.526 0.00 0.00 +0.147 HD ENDBRANCH 66 74 ENDBRANCH 64 71 ENDBRANCH 56 64 ENDBRANCH 48 59 ENDBRANCH 47 52 ENDBRANCH 41 47 ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 19