REMARK Name = BDB056987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.273 4.050 -1.163 0.00 0.00 -0.380 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.106 3.855 -1.486 0.00 0.00 +0.162 C BRANCH 2 3 ATOM 3 C LIG 1 1.170 2.917 -2.688 0.00 0.00 +0.056 C BRANCH 3 4 ATOM 4 C LIG 1 2.587 2.437 -2.961 0.00 0.00 +0.162 C BRANCH 4 5 ATOM 5 O LIG 1 2.993 1.571 -1.897 0.00 0.00 -0.371 OA BRANCH 5 6 ATOM 6 C LIG 1 4.322 1.080 -2.073 0.00 0.00 +0.255 C BRANCH 6 9 ATOM 7 N LIG 1 4.513 1.530 0.308 0.00 0.00 -0.305 N ATOM 8 H LIG 1 3.512 1.381 0.259 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 5.198 1.484 -0.889 0.00 0.00 +0.239 C ATOM 10 O LIG 1 6.393 1.719 -1.011 0.00 0.00 -0.273 OA BRANCH 7 11 ATOM 11 C LIG 1 5.118 2.009 1.534 0.00 0.00 +0.200 C BRANCH 11 14 ATOM 12 C LIG 1 3.131 0.663 3.454 0.00 0.00 +0.164 C ATOM 13 N LIG 1 4.598 0.688 3.591 0.00 0.00 -0.286 N ATOM 14 C LIG 1 5.466 0.892 2.528 0.00 0.00 +0.233 C ATOM 15 O LIG 1 6.463 0.182 2.377 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 5.011 -0.193 4.668 0.00 0.00 +0.140 C ATOM 17 C LIG 1 3.810 -0.217 5.599 0.00 0.00 +0.134 C ATOM 18 C LIG 1 2.650 -0.229 4.608 0.00 0.00 +0.065 C BRANCH 12 21 ATOM 19 N LIG 1 1.196 2.217 3.005 0.00 0.00 -0.310 N ATOM 20 H LIG 1 0.892 3.169 3.175 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 2.449 2.041 3.525 0.00 0.00 +0.234 C ATOM 22 O LIG 1 2.989 3.016 4.051 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 0.112 1.252 2.881 0.00 0.00 +0.139 C BRANCH 23 27 ATOM 24 C LIG 1 0.894 -2.016 0.172 0.00 0.00 -0.010 A ATOM 25 C LIG 1 0.942 -0.696 -0.287 0.00 0.00 +0.009 A ATOM 26 C LIG 1 0.668 0.363 0.583 0.00 0.00 +0.006 A ATOM 27 C LIG 1 0.357 0.120 1.926 0.00 0.00 -0.030 A ATOM 28 C LIG 1 0.256 -1.206 2.365 0.00 0.00 +0.006 A ATOM 29 C LIG 1 0.530 -2.264 1.498 0.00 0.00 +0.009 A BRANCH 24 32 ATOM 30 C LIG 1 -1.058 -4.281 -1.015 0.00 0.00 +0.067 C ATOM 31 C LIG 1 0.408 -4.140 -1.207 0.00 0.00 +0.053 A ATOM 32 C LIG 1 1.216 -3.131 -0.706 0.00 0.00 +0.042 A ATOM 33 S LIG 1 2.832 -3.367 -1.232 0.00 0.00 -0.075 S ATOM 34 C LIG 1 2.350 -4.804 -2.024 0.00 0.00 +0.156 A ATOM 35 N LIG 1 1.069 -5.090 -1.975 0.00 0.00 -0.252 NA ENDBRANCH 24 32 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 12 21 BRANCH 17 36 ATOM 36 O LIG 1 3.783 -1.369 6.419 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 3.103 -1.230 7.101 0.00 0.00 +0.210 HD ENDBRANCH 17 36 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 C LIG 1 -0.453 4.816 0.026 0.00 0.00 +0.160 C BRANCH 38 39 ATOM 39 C LIG 1 -1.950 4.873 0.310 0.00 0.00 +0.030 C BRANCH 39 40 ATOM 40 C LIG 1 -2.317 5.588 1.608 0.00 0.00 +0.030 C BRANCH 40 41 ATOM 41 C LIG 1 -1.721 4.934 2.850 0.00 0.00 +0.160 C BRANCH 41 42 ATOM 42 O LIG 1 -2.386 5.442 4.003 0.00 0.00 -0.380 OA BRANCH 42 43 ATOM 43 C LIG 1 -1.920 4.868 5.222 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 C LIG 1 -2.946 3.920 5.842 0.00 0.00 +0.069 C BRANCH 44 45 ATOM 45 C LIG 1 -3.048 2.564 5.139 0.00 0.00 +0.231 C BRANCH 45 46 ATOM 46 O LIG 1 -3.856 2.691 3.972 0.00 0.00 -0.492 OA BRANCH 46 47 ATOM 47 C LIG 1 -3.842 1.657 3.080 0.00 0.00 +0.121 A ATOM 48 C LIG 1 -3.399 0.362 3.326 0.00 0.00 +0.047 A ATOM 49 C LIG 1 -3.428 -0.594 2.298 0.00 0.00 +0.027 A ATOM 50 C LIG 1 -3.900 -0.282 1.011 0.00 0.00 +0.034 A ATOM 51 C LIG 1 -4.371 1.016 0.798 0.00 0.00 +0.027 A ATOM 52 C LIG 1 -4.342 1.974 1.817 0.00 0.00 +0.047 A BRANCH 50 53 ATOM 53 N LIG 1 -3.935 -1.289 0.041 0.00 0.00 -0.284 N ATOM 54 H LIG 1 -3.357 -2.100 0.200 0.00 0.00 +0.155 HD BRANCH 53 55 ATOM 55 C LIG 1 -4.545 -1.392 -1.208 0.00 0.00 +0.221 A ATOM 56 N LIG 1 -4.209 -2.480 -1.923 0.00 0.00 -0.198 NA ATOM 57 C LIG 1 -4.790 -2.660 -3.133 0.00 0.00 +0.138 A ATOM 58 C LIG 1 -5.737 -1.780 -3.627 0.00 0.00 +0.076 A ATOM 59 BR LIG 1 -6.747 -2.027 -5.202 0.00 0.00 -0.045 Br ATOM 60 C LIG 1 -6.007 -0.695 -2.828 0.00 0.00 +0.133 A ATOM 61 N LIG 1 -5.424 -0.478 -1.633 0.00 0.00 -0.221 NA BRANCH 57 62 ATOM 62 N LIG 1 -4.378 -3.826 -3.789 0.00 0.00 -0.328 N ATOM 63 H LIG 1 -3.797 -4.311 -3.107 0.00 0.00 +0.147 HD BRANCH 62 64 ATOM 64 C LIG 1 -3.616 -3.626 -5.030 0.00 0.00 +0.104 C BRANCH 64 65 ATOM 65 C LIG 1 -2.178 -3.190 -4.749 0.00 0.00 +0.038 C BRANCH 65 66 ATOM 66 C LIG 1 -1.356 -3.168 -6.041 0.00 0.00 +0.109 C BRANCH 66 67 ATOM 67 N LIG 1 0.001 -2.620 -5.891 0.00 0.00 -0.304 N ATOM 68 C LIG 1 0.556 -1.973 -7.009 0.00 0.00 +0.218 C ATOM 69 O LIG 1 -0.114 -1.882 -8.053 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 0.758 -3.090 -4.743 0.00 0.00 +0.132 C BRANCH 68 71 ATOM 71 C LIG 1 1.955 -1.332 -6.983 0.00 0.00 +0.075 C ATOM 72 C LIG 1 2.441 -0.463 -5.804 0.00 0.00 +0.013 C ATOM 73 C LIG 1 3.850 -1.043 -6.008 0.00 0.00 +0.001 C ATOM 74 C LIG 1 3.237 -2.182 -6.844 0.00 0.00 +0.013 C ENDBRANCH 68 71 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 62 64 ENDBRANCH 57 62 ENDBRANCH 53 55 ENDBRANCH 50 53 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 31