REMARK Name = BDB036083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 1.708 0.446 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.789 0.592 0.979 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -2.064 -0.496 1.466 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.667 -0.485 1.424 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.010 0.615 0.886 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.712 1.717 0.410 0.00 0.00 +0.060 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.198 0.657 0.978 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -4.553 1.539 0.618 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -5.105 -0.328 1.314 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -4.838 -1.461 1.709 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.564 0.112 1.063 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -6.878 0.039 -0.446 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -8.236 -0.707 -0.532 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -8.113 -2.103 -1.133 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -9.213 -2.344 -1.961 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -9.427 -3.585 -2.533 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -8.478 -4.582 -2.310 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -7.355 -4.344 -1.505 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -8.693 -6.135 -3.024 0.00 0.00 -0.083 Cl ATOM 20 N LIG 1 -10.106 -1.243 -2.054 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -10.909 -1.428 -1.452 0.00 0.00 +0.146 HD ATOM 22 C LIG 1 -7.170 -3.098 -0.900 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -9.264 -0.139 -1.548 0.00 0.00 +0.115 C ATOM 24 C LIG 1 -8.725 -0.865 0.942 0.00 0.00 +0.068 C ATOM 25 N LIG 1 -7.499 -0.802 1.753 0.00 0.00 -0.301 NA ATOM 26 H LIG 1 -7.056 -1.728 1.782 0.00 0.00 +0.123 HD BRANCH 12 27 ATOM 27 C LIG 1 -6.750 1.397 -1.124 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -5.870 1.545 -2.211 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -5.170 0.481 -2.634 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -5.694 2.776 -2.844 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -4.587 2.943 -4.151 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -6.408 3.889 -2.408 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -7.289 3.765 -1.334 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -7.457 2.532 -0.697 0.00 0.00 +0.007 A ENDBRANCH 12 27 BRANCH 24 35 ATOM 35 C LIG 1 -9.776 0.162 1.424 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -10.323 0.044 2.881 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -9.277 0.441 3.937 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -11.511 1.023 3.011 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -10.833 -1.375 3.180 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 40 ATOM 40 C LIG 1 1.497 0.668 0.822 0.00 0.00 +0.244 C ATOM 41 N LIG 1 2.153 -0.543 0.728 0.00 0.00 -0.307 N ATOM 42 H LIG 1 1.614 -1.356 0.460 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 2.073 1.750 0.814 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 3.596 -0.592 0.519 0.00 0.00 +0.087 C ATOM 45 C LIG 1 3.988 -0.257 -0.936 0.00 0.00 +0.107 C ATOM 46 N LIG 1 5.442 -0.223 -1.185 0.00 0.00 -0.290 NA ATOM 47 C LIG 1 6.211 -1.038 -0.228 0.00 0.00 +0.085 C ATOM 48 C LIG 1 5.457 -2.299 0.193 0.00 0.00 +0.017 C ATOM 49 C LIG 1 4.153 -1.964 0.919 0.00 0.00 +0.025 C BRANCH 46 50 ATOM 50 C LIG 1 5.933 1.163 -1.237 0.00 0.00 +0.174 C BRANCH 50 51 ATOM 51 C LIG 1 7.316 1.239 -1.734 0.00 0.00 -0.081 C ATOM 52 C LIG 1 8.444 1.298 -2.144 0.00 0.00 -0.065 C BRANCH 52 53 ATOM 53 C LIG 1 9.787 1.351 -2.626 0.00 0.00 +0.030 A ATOM 54 C LIG 1 10.840 0.870 -1.869 0.00 0.00 -0.003 A ATOM 55 C LIG 1 10.842 0.232 -0.523 0.00 0.00 +0.146 C ATOM 56 N LIG 1 12.262 0.038 -0.259 0.00 0.00 -0.282 N ATOM 57 C LIG 1 13.039 0.342 -1.367 0.00 0.00 +0.248 C ATOM 58 O LIG 1 14.230 0.164 -1.527 0.00 0.00 -0.270 OA ATOM 59 C LIG 1 12.140 0.924 -2.369 0.00 0.00 +0.043 A ATOM 60 C LIG 1 12.446 1.445 -3.613 0.00 0.00 +0.013 A ATOM 61 C LIG 1 11.389 1.935 -4.380 0.00 0.00 +0.002 A ATOM 62 C LIG 1 10.069 1.889 -3.890 0.00 0.00 +0.017 A BRANCH 56 63 ATOM 63 C LIG 1 12.719 -0.758 0.875 0.00 0.00 +0.163 C ATOM 64 C LIG 1 12.809 -2.248 0.509 0.00 0.00 +0.240 C ATOM 65 O LIG 1 12.067 -2.793 -0.306 0.00 0.00 -0.273 OA ATOM 66 N LIG 1 13.700 -2.996 1.244 0.00 0.00 -0.255 N ATOM 67 H LIG 1 13.727 -3.984 1.030 0.00 0.00 +0.158 HD ATOM 68 C LIG 1 14.448 -2.594 2.321 0.00 0.00 +0.219 C ATOM 69 O LIG 1 15.072 -3.409 2.996 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 14.383 -1.130 2.686 0.00 0.00 +0.098 C ATOM 71 C LIG 1 14.037 -0.273 1.478 0.00 0.00 +0.041 C ENDBRANCH 56 63 ENDBRANCH 52 53 ENDBRANCH 50 51 ENDBRANCH 46 50 ENDBRANCH 41 44 ENDBRANCH 5 40 BRANCH 1 73 ATOM 72 C LIG 1 -2.277 3.795 -0.701 0.00 0.00 +0.277 C ATOM 73 O LIG 1 -2.917 2.727 -0.009 0.00 0.00 -0.493 OA ENDBRANCH 1 73 TORSDOF 12