REMARK Name = BDB017843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.978 4.524 1.876 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 0.508 3.393 1.756 0.00 0.00 +0.267 C ATOM 3 C LIG 1 -0.620 3.129 0.807 0.00 0.00 +0.126 A ATOM 4 N LIG 1 -1.484 2.126 1.113 0.00 0.00 -0.245 NA ATOM 5 C LIG 1 -2.590 1.986 0.332 0.00 0.00 +0.064 A ATOM 6 C LIG 1 -2.824 2.805 -0.772 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -1.905 3.804 -1.086 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.635 0.997 0.803 0.00 0.00 +0.202 C ATOM 9 N LIG 1 -4.169 0.114 -0.236 0.00 0.00 -0.220 N ATOM 10 N LIG 1 -3.428 -1.015 -0.523 0.00 0.00 -0.130 NA ATOM 11 C LIG 1 -3.972 -1.889 -1.299 0.00 0.00 +0.233 A ATOM 12 C LIG 1 -5.282 -1.794 -1.934 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -5.965 -0.676 -1.684 0.00 0.00 +0.077 A ATOM 14 O LIG 1 -3.386 -3.065 -1.623 0.00 0.00 -0.473 OA ATOM 15 C LIG 1 -1.993 -3.250 -1.269 0.00 0.00 +0.263 C ATOM 16 C LIG 1 -1.733 -3.214 0.250 0.00 0.00 +0.169 C ATOM 17 C LIG 1 -0.682 -2.140 0.581 0.00 0.00 +0.139 C ATOM 18 N LIG 1 -0.648 -1.823 2.003 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -1.480 -2.010 2.548 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -0.003 -0.709 2.522 0.00 0.00 +0.266 C ATOM 21 O LIG 1 -0.392 -0.283 3.611 0.00 0.00 -0.268 OA ATOM 22 C LIG 1 1.111 -0.096 1.775 0.00 0.00 +0.168 A ATOM 23 C LIG 1 1.542 1.261 1.820 0.00 0.00 +0.084 A ATOM 24 C LIG 1 2.671 1.322 1.037 0.00 0.00 +0.132 A ATOM 25 N LIG 1 2.849 0.067 0.541 0.00 0.00 -0.266 N ATOM 26 N LIG 1 1.921 -0.809 0.960 0.00 0.00 -0.164 NA ATOM 27 C LIG 1 -5.421 0.368 -0.782 0.00 0.00 +0.268 A ATOM 28 O LIG 1 -6.091 1.374 -0.566 0.00 0.00 -0.266 OA ATOM 29 C LIG 1 -0.792 3.983 -0.275 0.00 0.00 +0.033 A ATOM 30 N LIG 1 1.019 2.348 2.518 0.00 0.00 -0.277 N ATOM 31 H LIG 1 1.747 2.791 3.072 0.00 0.00 +0.155 HD ENDROOT BRANCH 25 32 ATOM 32 C LIG 1 3.902 -0.390 -0.358 0.00 0.00 +0.112 C ATOM 33 C LIG 1 3.826 0.296 -1.725 0.00 0.00 +0.055 C ATOM 34 C LIG 1 4.973 -0.175 -2.605 0.00 0.00 +0.162 C ATOM 35 O LIG 1 6.223 0.057 -1.958 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 6.354 -0.677 -0.741 0.00 0.00 +0.162 C ATOM 37 C LIG 1 5.295 -0.237 0.258 0.00 0.00 +0.055 C ENDBRANCH 25 32 BRANCH 16 38 ATOM 38 O LIG 1 -1.244 -4.494 0.683 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 -0.859 -4.362 1.570 0.00 0.00 +0.210 HD ENDBRANCH 16 38 TORSDOF 2