REMARK Name = BDB022342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.079 -0.155 -0.826 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -2.317 -0.039 -0.183 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -3.320 0.844 -0.637 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -4.642 0.920 0.045 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -5.506 1.842 -0.400 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -5.235 2.749 -1.534 0.00 0.00 +0.253 A ATOM 7 N LIG 1 -4.018 2.614 -2.179 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -3.741 3.483 -3.311 0.00 0.00 +0.152 C ATOM 9 O LIG 1 -6.103 3.562 -1.851 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -3.040 1.674 -1.739 0.00 0.00 +0.054 A ATOM 11 C LIG 1 -1.788 1.575 -2.368 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -0.818 0.676 -1.913 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -0.112 -1.028 -0.270 0.00 0.00 -0.298 N ATOM 14 H LIG 1 0.243 -0.602 0.588 0.00 0.00 +0.154 HD BRANCH 13 17 ATOM 15 C LIG 1 3.352 -1.710 -0.809 0.00 0.00 +0.220 A ATOM 16 N LIG 1 2.198 -1.271 -0.275 0.00 0.00 -0.198 NA ATOM 17 C LIG 1 1.037 -1.530 -0.916 0.00 0.00 +0.147 A ATOM 18 C LIG 1 0.995 -2.261 -2.091 0.00 0.00 +0.099 A ATOM 19 CL LIG 1 -0.438 -2.712 -2.922 0.00 0.00 -0.078 Cl ATOM 20 C LIG 1 2.216 -2.669 -2.566 0.00 0.00 +0.137 A ATOM 21 N LIG 1 3.390 -2.401 -1.958 0.00 0.00 -0.221 NA BRANCH 15 25 ATOM 22 C LIG 1 6.870 -0.977 1.382 0.00 0.00 +0.078 C ATOM 23 C LIG 1 5.904 0.178 1.128 0.00 0.00 +0.032 C ATOM 24 C LIG 1 4.502 -0.351 0.825 0.00 0.00 +0.108 C ATOM 25 N LIG 1 4.535 -1.449 -0.137 0.00 0.00 -0.300 N ATOM 26 C LIG 1 5.787 -1.802 -0.786 0.00 0.00 +0.108 C ATOM 27 C LIG 1 6.878 -2.028 0.265 0.00 0.00 +0.032 C BRANCH 22 30 ATOM 28 C LIG 1 10.395 0.594 1.479 0.00 0.00 +0.131 C ATOM 29 N LIG 1 9.126 0.119 0.944 0.00 0.00 -0.307 N ATOM 30 C LIG 1 8.260 -0.518 1.822 0.00 0.00 +0.218 C ATOM 31 O LIG 1 8.590 -0.730 2.995 0.00 0.00 -0.275 OA ATOM 32 C LIG 1 8.787 0.639 -0.370 0.00 0.00 +0.131 C ENDBRANCH 22 30 ENDBRANCH 15 25 ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 4 33 ATOM 33 N LIG 1 -4.871 -0.002 1.071 0.00 0.00 -0.331 N ATOM 34 H LIG 1 -4.683 -0.937 0.700 0.00 0.00 +0.147 HD BRANCH 33 35 ATOM 35 C LIG 1 -6.047 -0.097 1.979 0.00 0.00 +0.086 C ATOM 36 C LIG 1 -6.159 1.183 2.829 0.00 0.00 +0.039 C ATOM 37 C LIG 1 -5.763 -1.264 2.951 0.00 0.00 +0.039 C BRANCH 35 38 ATOM 38 C LIG 1 -7.338 -0.446 1.214 0.00 0.00 +0.151 A ATOM 39 N LIG 1 -7.269 -1.449 0.305 0.00 0.00 -0.238 NA ATOM 40 C LIG 1 -8.396 -1.729 -0.374 0.00 0.00 +0.114 A ATOM 41 C LIG 1 -9.583 -1.067 -0.180 0.00 0.00 +0.039 A ATOM 42 C LIG 1 -9.561 -0.077 0.772 0.00 0.00 +0.114 A ATOM 43 N LIG 1 -8.464 0.248 1.482 0.00 0.00 -0.238 NA ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 7