REMARK Name = BDB058376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.916 -0.258 -1.879 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -1.069 0.710 -2.138 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.782 -0.799 -0.952 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.500 -1.804 -0.295 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.152 -0.103 -0.807 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.937 -0.967 0.080 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -3.436 -1.767 0.450 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.311 -0.955 0.064 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -5.938 -0.170 -0.642 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.945 -1.935 0.920 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -5.333 -2.677 1.907 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -4.360 -2.603 2.170 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -6.233 -3.511 2.529 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -7.476 -3.281 1.943 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -8.592 -4.000 2.409 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -8.415 -4.923 3.444 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -7.162 -5.138 4.014 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -9.773 -5.807 4.028 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -6.040 -4.432 3.565 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -7.284 -2.291 0.944 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -3.038 1.317 -0.222 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -2.752 2.379 -1.260 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -1.553 3.105 -1.228 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -1.246 4.046 -2.224 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -2.177 4.289 -3.258 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -1.865 5.223 -4.258 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -0.647 5.906 -4.242 0.00 0.00 +0.001 A ATOM 28 C LIG 1 0.270 5.667 -3.224 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.393 3.590 -3.261 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -0.028 4.744 -2.219 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.678 2.647 -2.272 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 0.470 -0.734 -1.942 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 2.470 -0.593 -0.499 0.00 0.00 -0.302 N ATOM 34 H LIG 1 2.773 -1.446 -0.973 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 1.259 -0.027 -0.815 0.00 0.00 +0.234 C ATOM 36 O LIG 1 0.852 0.989 -0.251 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.225 -0.181 0.679 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 4.717 -0.489 0.439 0.00 0.00 +0.238 C ATOM 39 N LIG 1 5.553 0.478 0.981 0.00 0.00 -0.284 N ATOM 40 H LIG 1 5.119 1.340 1.286 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 5.069 -1.517 -0.134 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 6.961 0.445 1.067 0.00 0.00 +0.033 A ATOM 43 C LIG 1 7.597 1.588 1.569 0.00 0.00 +0.023 A ATOM 44 C LIG 1 8.987 1.630 1.704 0.00 0.00 +0.002 A ATOM 45 C LIG 1 9.754 0.527 1.341 0.00 0.00 +0.000 A ATOM 46 C LIG 1 9.131 -0.614 0.842 0.00 0.00 +0.002 A ATOM 47 C LIG 1 7.740 -0.656 0.706 0.00 0.00 +0.023 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 48 ATOM 48 C LIG 1 2.700 -0.921 1.921 0.00 0.00 +0.043 C BRANCH 48 49 ATOM 49 C LIG 1 3.429 -0.562 3.216 0.00 0.00 +0.123 C BRANCH 49 51 ATOM 50 O LIG 1 1.624 -1.621 4.450 0.00 0.00 -0.251 OA ATOM 51 C LIG 1 2.772 -1.208 4.416 0.00 0.00 +0.305 C BRANCH 51 52 ATOM 52 O LIG 1 3.587 -1.252 5.496 0.00 0.00 -0.481 OA ATOM 53 H LIG 1 4.484 -0.902 5.343 0.00 0.00 +0.295 HD ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 37 48 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 54 ATOM 54 C LIG 1 1.083 -0.414 -3.302 0.00 0.00 +0.152 C BRANCH 54 55 ATOM 55 C LIG 1 2.173 -1.392 -3.627 0.00 0.00 +0.307 C ATOM 56 O LIG 1 2.758 -2.118 -2.841 0.00 0.00 -0.251 OA BRANCH 55 57 ATOM 57 O LIG 1 2.502 -1.384 -4.932 0.00 0.00 -0.481 OA ATOM 58 H LIG 1 3.219 -2.045 -5.021 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 32 54 ENDBRANCH 1 32 TORSDOF 17