REMARK Name = BDB051517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.207 -2.718 -1.266 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.290 -2.122 -0.601 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.043 -1.172 0.395 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.755 -0.813 0.770 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.332 -1.426 0.137 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.605 -1.020 0.587 0.00 0.00 +0.134 A ATOM 7 N LIG 1 1.759 -0.083 1.540 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.644 0.435 2.060 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.608 0.108 1.726 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.093 -2.374 -0.892 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.474 -4.048 -3.109 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.518 -3.630 -2.241 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.759 -1.640 0.032 0.00 0.00 -0.299 N ATOM 14 H LIG 1 2.672 -2.644 0.153 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.104 -1.218 0.121 0.00 0.00 +0.034 A ATOM 16 C LIG 1 5.129 -2.163 -0.025 0.00 0.00 +0.044 A ATOM 17 C LIG 1 6.480 -1.783 -0.006 0.00 0.00 +0.052 A ATOM 18 CL LIG 1 7.652 -3.039 -0.221 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 6.838 -0.437 0.145 0.00 0.00 +0.026 A ATOM 20 C LIG 1 5.813 0.515 0.234 0.00 0.00 +0.014 A ATOM 21 C LIG 1 4.468 0.129 0.214 0.00 0.00 +0.024 A BRANCH 19 22 ATOM 22 C LIG 1 8.223 0.035 0.175 0.00 0.00 +0.111 A ATOM 23 S LIG 1 9.237 -0.351 1.510 0.00 0.00 -0.067 S ATOM 24 C LIG 1 10.513 0.565 0.807 0.00 0.00 +0.040 A ATOM 25 C LIG 1 10.062 1.129 -0.388 0.00 0.00 +0.079 A ATOM 26 C LIG 1 10.947 1.933 -1.134 0.00 0.00 +0.029 A ATOM 27 C LIG 1 12.250 2.149 -0.672 0.00 0.00 +0.002 A ATOM 28 C LIG 1 12.678 1.576 0.521 0.00 0.00 +0.001 A ATOM 29 C LIG 1 11.819 0.776 1.281 0.00 0.00 +0.017 A ATOM 30 N LIG 1 8.751 0.837 -0.725 0.00 0.00 -0.239 NA ENDBRANCH 19 22 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 31 ATOM 31 O LIG 1 -3.538 -2.507 -1.020 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.681 -2.139 -0.250 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -5.275 -0.827 -0.759 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -6.499 -0.426 0.068 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -7.121 0.806 -0.429 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -6.344 2.028 -0.123 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -6.957 2.919 0.983 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -8.324 3.377 0.670 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -9.024 3.786 1.884 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -9.075 2.357 -0.088 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -8.513 0.925 0.051 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9