REMARK Name = BDB022943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.199 0.897 -0.607 0.00 0.00 +0.216 A ATOM 2 N LIG 1 2.031 1.023 -1.249 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 0.938 1.332 -0.515 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -0.368 1.482 -1.264 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.555 1.675 -0.414 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.343 2.469 0.806 0.00 0.00 +0.078 C ATOM 7 C LIG 1 -0.214 1.860 1.657 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -1.085 3.946 0.475 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.772 1.451 -1.038 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -2.822 1.218 -2.253 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 1.001 1.537 0.850 0.00 0.00 -0.005 A ATOM 12 C LIG 1 2.243 1.367 1.416 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.345 1.050 0.714 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -4.092 1.435 -0.266 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.127 0.475 0.943 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -5.538 0.498 1.575 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.942 1.871 1.932 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -7.243 1.855 2.605 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -5.997 2.734 0.744 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.621 2.829 0.083 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -3.709 -0.958 0.645 0.00 0.00 -0.039 A ATOM 22 C LIG 1 -4.095 -1.636 -0.517 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -3.675 -2.951 -0.718 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -4.066 -3.679 -1.969 0.00 0.00 +0.065 C ATOM 25 N LIG 1 -2.913 -3.620 0.177 0.00 0.00 -0.260 NA ATOM 26 C LIG 1 -2.556 -2.959 1.297 0.00 0.00 +0.111 A ATOM 27 C LIG 1 -2.924 -1.652 1.572 0.00 0.00 +0.023 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 28 ATOM 28 N LIG 1 4.282 0.579 -1.407 0.00 0.00 -0.311 N ATOM 29 H LIG 1 3.903 0.261 -2.292 0.00 0.00 +0.149 HD BRANCH 28 33 ATOM 30 C LIG 1 7.202 -2.549 -1.084 0.00 0.00 +0.118 C ATOM 31 C LIG 1 7.671 -1.099 -1.233 0.00 0.00 +0.033 C ATOM 32 C LIG 1 6.556 -0.187 -1.731 0.00 0.00 +0.025 C ATOM 33 C LIG 1 5.323 -0.252 -0.817 0.00 0.00 +0.073 C ATOM 34 C LIG 1 4.847 -1.705 -0.670 0.00 0.00 +0.025 C ATOM 35 C LIG 1 5.966 -2.622 -0.182 0.00 0.00 +0.033 C BRANCH 30 37 ATOM 36 C LIG 1 8.173 -4.692 -0.690 0.00 0.00 +0.194 C ATOM 37 O LIG 1 8.291 -3.286 -0.523 0.00 0.00 -0.380 OA ENDBRANCH 30 37 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 5