REMARK Name = BDB038122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.764 -2.145 2.851 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -2.580 -2.924 3.984 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -3.869 -3.434 5.000 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -1.289 -3.301 4.252 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -0.238 -2.959 3.482 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.480 -2.198 2.402 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.715 -1.781 2.082 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.593 -1.818 1.610 0.00 0.00 -0.295 N ATOM 9 C LIG 1 1.784 -2.675 1.720 0.00 0.00 +0.143 C ATOM 10 C LIG 1 2.783 -2.344 0.593 0.00 0.00 +0.173 C ATOM 11 O LIG 1 2.210 -2.575 -0.715 0.00 0.00 -0.370 OA ATOM 12 C LIG 1 0.806 -2.273 -0.798 0.00 0.00 +0.179 C ATOM 13 C LIG 1 0.315 -1.285 0.269 0.00 0.00 +0.136 C BRANCH 10 14 ATOM 14 C LIG 1 4.045 -3.209 0.732 0.00 0.00 +0.262 C BRANCH 14 15 ATOM 15 O LIG 1 5.077 -2.791 -0.169 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 5.915 -1.778 0.197 0.00 0.00 +0.123 A ATOM 17 C LIG 1 6.870 -1.446 -0.765 0.00 0.00 +0.084 A ATOM 18 C LIG 1 7.797 -0.433 -0.525 0.00 0.00 +0.139 A ATOM 19 F LIG 1 8.692 -0.158 -1.487 0.00 0.00 -0.205 F ATOM 20 C LIG 1 7.793 0.272 0.677 0.00 0.00 +0.072 A ATOM 21 C LIG 1 6.830 -0.059 1.641 0.00 0.00 +0.019 A ATOM 22 C LIG 1 5.895 -1.077 1.403 0.00 0.00 +0.046 A BRANCH 20 23 ATOM 23 C LIG 1 8.768 1.355 0.989 0.00 0.00 +0.247 C ATOM 24 N LIG 1 9.681 1.692 0.015 0.00 0.00 -0.300 N ATOM 25 H LIG 1 9.537 1.324 -0.923 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 8.734 1.913 2.081 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 10.575 2.835 0.164 0.00 0.00 +0.160 C ATOM 28 C LIG 1 11.164 3.162 -1.213 0.00 0.00 +0.240 C ATOM 29 O LIG 1 10.469 3.539 -2.156 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 12.490 2.865 -1.409 0.00 0.00 -0.255 N ATOM 31 H LIG 1 12.830 3.025 -2.347 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 13.232 1.974 -0.677 0.00 0.00 +0.219 C ATOM 33 O LIG 1 14.259 1.482 -1.138 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 12.678 1.570 0.666 0.00 0.00 +0.098 C ATOM 35 C LIG 1 11.689 2.601 1.185 0.00 0.00 +0.041 C ENDBRANCH 24 27 ENDBRANCH 20 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 -4.076 -1.711 2.519 0.00 0.00 -0.298 N ATOM 37 H LIG 1 -4.739 -2.462 2.683 0.00 0.00 +0.154 HD BRANCH 36 45 ATOM 38 C LIG 1 -8.161 0.703 -1.337 0.00 0.00 +0.186 A ATOM 39 C LIG 1 -7.324 1.862 -1.827 0.00 0.00 +0.294 A ATOM 40 O LIG 1 -7.856 2.703 -2.554 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 -5.976 1.922 -1.444 0.00 0.00 -0.303 N ATOM 42 C LIG 1 -5.454 1.032 -0.444 0.00 0.00 +0.053 A ATOM 43 C LIG 1 -6.268 -0.003 0.037 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -5.791 -0.903 1.009 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -4.492 -0.809 1.522 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -3.704 0.249 1.074 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -4.172 1.153 0.107 0.00 0.00 +0.028 A ATOM 48 C LIG 1 -7.630 -0.162 -0.461 0.00 0.00 +0.061 A BRANCH 41 49 ATOM 49 C LIG 1 -5.131 2.993 -2.021 0.00 0.00 +0.085 C ATOM 50 C LIG 1 -5.466 4.362 -1.428 0.00 0.00 +0.030 C ATOM 51 C LIG 1 -5.152 3.025 -3.557 0.00 0.00 +0.030 C ENDBRANCH 41 49 BRANCH 38 52 ATOM 52 O LIG 1 -9.445 0.636 -1.853 0.00 0.00 -0.477 OA BRANCH 52 53 ATOM 53 C LIG 1 -10.289 -0.429 -1.451 0.00 0.00 +0.324 C BRANCH 53 57 ATOM 54 C LIG 1 -13.922 -1.332 -2.101 0.00 0.00 +0.128 C ATOM 55 N LIG 1 -12.561 -1.299 -1.626 0.00 0.00 -0.316 N ATOM 56 H LIG 1 -12.355 -1.750 -0.745 0.00 0.00 +0.148 HD ATOM 57 C LIG 1 -11.657 -0.381 -2.141 0.00 0.00 +0.250 C ATOM 58 O LIG 1 -11.936 0.373 -3.067 0.00 0.00 -0.272 OA ENDBRANCH 53 57 ENDBRANCH 52 53 ENDBRANCH 38 52 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 12