REMARK Name = BDB058379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.038 0.038 -1.796 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.102 1.030 -2.005 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.887 -0.336 -0.844 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.816 -1.394 -0.218 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.995 0.697 -0.577 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.202 -0.059 -0.251 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -3.108 -0.726 0.500 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.109 -0.381 -1.236 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -4.054 0.086 -2.369 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.130 -1.328 -0.846 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -6.061 -1.785 -1.756 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -6.085 -1.487 -2.724 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -6.931 -2.672 -1.171 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -6.555 -2.788 0.169 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -7.293 -3.642 1.012 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -8.377 -4.345 0.476 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -8.734 -4.212 -0.865 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -9.289 -5.394 1.496 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -8.013 -3.369 -1.720 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -5.428 -1.942 0.359 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -1.543 1.597 0.581 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -2.459 2.783 0.786 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -3.610 2.664 1.580 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -4.490 3.745 1.754 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -4.208 4.976 1.122 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -5.092 6.055 1.294 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -6.242 5.919 2.075 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.521 4.706 2.697 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.054 5.092 0.333 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.650 3.626 2.539 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -2.189 4.006 0.164 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 1.277 -0.729 -1.963 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 3.306 -0.890 -0.592 0.00 0.00 -0.302 N ATOM 34 H LIG 1 3.374 -1.825 -1.001 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 2.324 -0.052 -1.055 0.00 0.00 +0.234 C ATOM 36 O LIG 1 2.295 1.154 -0.796 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 4.461 -0.430 0.167 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 5.720 -1.101 -0.445 0.00 0.00 +0.238 C ATOM 39 N LIG 1 6.904 -0.539 0.009 0.00 0.00 -0.284 N ATOM 40 H LIG 1 6.824 0.240 0.652 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 5.616 -2.036 -1.239 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 8.221 -0.902 -0.341 0.00 0.00 +0.034 A ATOM 43 C LIG 1 8.542 -1.932 -1.232 0.00 0.00 +0.025 A ATOM 44 C LIG 1 9.879 -2.223 -1.528 0.00 0.00 +0.022 A ATOM 45 C LIG 1 10.900 -1.487 -0.931 0.00 0.00 +0.041 A ATOM 46 CL LIG 1 12.542 -1.848 -1.295 0.00 0.00 -0.084 Cl ATOM 47 C LIG 1 10.596 -0.461 -0.040 0.00 0.00 +0.022 A ATOM 48 C LIG 1 9.259 -0.170 0.254 0.00 0.00 +0.025 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 49 ATOM 49 C LIG 1 4.320 -0.789 1.650 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 C LIG 1 3.145 -0.067 2.320 0.00 0.00 +0.123 C BRANCH 50 52 ATOM 51 O LIG 1 3.636 -1.297 4.370 0.00 0.00 -0.251 OA ATOM 52 C LIG 1 3.081 -0.376 3.788 0.00 0.00 +0.305 C BRANCH 52 53 ATOM 53 O LIG 1 2.298 0.493 4.460 0.00 0.00 -0.481 OA ATOM 54 H LIG 1 2.319 0.169 5.386 0.00 0.00 +0.295 HD ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 37 49 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 55 ATOM 55 C LIG 1 1.734 -0.694 -3.420 0.00 0.00 +0.152 C BRANCH 55 56 ATOM 56 C LIG 1 2.902 -1.595 -3.730 0.00 0.00 +0.307 C ATOM 57 O LIG 1 3.570 -1.545 -4.754 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 3.164 -2.520 -2.790 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 3.985 -2.967 -3.107 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 32 55 ENDBRANCH 1 32 TORSDOF 17