REMARK Name = BDB064387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.960 0.025 1.941 0.00 0.00 +0.220 C ATOM 2 N LIG 1 -0.890 -0.829 2.151 0.00 0.00 -0.285 N ATOM 3 H LIG 1 -1.046 -1.808 1.947 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -1.967 1.241 2.109 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.419 -0.489 2.548 0.00 0.00 +0.033 A ATOM 6 C LIG 1 1.339 -1.537 2.675 0.00 0.00 +0.023 A ATOM 7 C LIG 1 2.661 -1.288 3.057 0.00 0.00 +0.006 A ATOM 8 C LIG 1 3.093 0.020 3.308 0.00 0.00 -0.043 A ATOM 9 C LIG 1 2.169 1.065 3.191 0.00 0.00 +0.006 A ATOM 10 C LIG 1 0.845 0.812 2.813 0.00 0.00 +0.023 A BRANCH 8 11 ATOM 11 C LIG 1 4.525 0.302 3.708 0.00 0.00 +0.070 C BRANCH 11 12 ATOM 12 C LIG 1 5.561 -0.162 2.702 0.00 0.00 -0.043 A ATOM 13 C LIG 1 5.480 0.243 1.355 0.00 0.00 +0.010 A ATOM 14 C LIG 1 6.446 -0.201 0.469 0.00 0.00 -0.018 A ATOM 15 C LIG 1 6.575 0.037 -0.997 0.00 0.00 +0.144 C ATOM 16 N LIG 1 7.827 -0.633 -1.321 0.00 0.00 -0.282 N ATOM 17 C LIG 1 8.337 -1.331 -0.240 0.00 0.00 +0.248 C ATOM 18 O LIG 1 9.283 -2.092 -0.211 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 7.482 -1.019 0.910 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.601 -1.430 2.223 0.00 0.00 +0.013 A ATOM 21 C LIG 1 6.629 -0.990 3.124 0.00 0.00 +0.005 A BRANCH 16 22 ATOM 22 C LIG 1 8.276 -0.764 -2.702 0.00 0.00 +0.163 C ATOM 23 C LIG 1 7.980 -2.170 -3.225 0.00 0.00 +0.240 C ATOM 24 O LIG 1 6.833 -2.612 -3.310 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 9.055 -2.955 -3.555 0.00 0.00 -0.255 N ATOM 26 H LIG 1 8.836 -3.883 -3.889 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 10.389 -2.691 -3.386 0.00 0.00 +0.219 C ATOM 28 O LIG 1 11.233 -3.522 -3.714 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 10.763 -1.367 -2.770 0.00 0.00 +0.098 C ATOM 30 C LIG 1 9.704 -0.300 -2.979 0.00 0.00 +0.041 C ENDBRANCH 16 22 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -3.221 -0.725 1.550 0.00 0.00 +0.130 C BRANCH 31 39 ATOM 32 C LIG 1 -7.980 4.810 -1.259 0.00 0.00 +0.052 C ATOM 33 C LIG 1 -7.191 3.548 -1.112 0.00 0.00 -0.008 A ATOM 34 C LIG 1 -7.430 2.473 -0.265 0.00 0.00 -0.029 A ATOM 35 C LIG 1 -8.568 2.428 0.712 0.00 0.00 +0.045 C ATOM 36 C LIG 1 -6.444 1.416 -0.452 0.00 0.00 +0.035 A ATOM 37 C LIG 1 -6.485 0.071 0.149 0.00 0.00 +0.076 C ATOM 38 N LIG 1 -5.462 -0.516 0.670 0.00 0.00 -0.271 NA ATOM 39 C LIG 1 -4.156 0.153 0.712 0.00 0.00 +0.183 C ATOM 40 C LIG 1 -3.633 0.331 -0.680 0.00 0.00 +0.163 A ATOM 41 N LIG 1 -4.245 1.184 -1.581 0.00 0.00 -0.275 N ATOM 42 C LIG 1 -3.376 1.201 -2.666 0.00 0.00 +0.135 A ATOM 43 C LIG 1 -3.562 1.945 -3.933 0.00 0.00 +0.088 C ATOM 44 N LIG 1 -2.377 0.370 -2.442 0.00 0.00 -0.134 NA ATOM 45 N LIG 1 -2.540 -0.179 -1.204 0.00 0.00 -0.132 NA ATOM 46 C LIG 1 -5.452 1.842 -1.322 0.00 0.00 +0.097 A ATOM 47 S LIG 1 -5.783 3.328 -2.047 0.00 0.00 -0.075 S BRANCH 37 48 ATOM 48 C LIG 1 -7.777 -0.681 0.116 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -8.648 -0.586 -0.978 0.00 0.00 +0.011 A ATOM 50 C LIG 1 -9.842 -1.313 -0.987 0.00 0.00 +0.020 A ATOM 51 C LIG 1 -10.159 -2.142 0.089 0.00 0.00 +0.041 A ATOM 52 CL LIG 1 -11.630 -3.033 0.075 0.00 0.00 -0.084 Cl ATOM 53 C LIG 1 -9.290 -2.257 1.173 0.00 0.00 +0.020 A ATOM 54 C LIG 1 -8.095 -1.532 1.184 0.00 0.00 +0.011 A ENDBRANCH 37 48 ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 7