REMARK Name = BDB025751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.439 0.092 -0.171 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.792 -1.252 -0.447 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.236 -2.182 -0.612 0.00 0.00 +0.064 A ATOM 4 C LIG 1 1.571 -1.790 -0.505 0.00 0.00 +0.133 A ATOM 5 F LIG 1 2.509 -2.738 -0.657 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.944 -0.468 -0.229 0.00 0.00 +0.022 A ATOM 7 C LIG 1 0.907 0.469 -0.064 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.159 -1.601 -0.510 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -2.731 -1.981 0.806 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.380 -3.392 0.847 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -2.329 -4.503 0.965 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.290 -3.723 -0.281 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.689 -3.648 0.148 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.053 -2.882 -1.485 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.482 -3.647 -2.743 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -2.569 -2.453 -1.643 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 C LIG 1 3.354 -0.068 -0.117 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.352 -0.521 -0.957 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.653 -0.162 -0.878 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 6.011 0.696 0.090 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.119 1.196 0.960 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.829 0.808 0.839 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.342 1.109 0.173 0.00 0.00 -0.295 N ATOM 24 C LIG 1 8.295 0.164 -0.428 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.717 0.741 -0.365 0.00 0.00 +0.179 C ATOM 26 O LIG 1 10.086 1.096 0.977 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.182 2.091 1.483 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.734 1.581 1.510 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 6 17 BRANCH 1 30 ATOM 29 C LIG 1 -1.466 2.351 0.188 0.00 0.00 +0.251 C ATOM 30 N LIG 1 -1.518 0.996 -0.042 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.410 0.534 -0.204 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.471 3.053 0.302 0.00 0.00 -0.270 OA BRANCH 29 36 ATOM 33 C LIG 1 -5.125 4.422 0.220 0.00 0.00 +0.216 A ATOM 34 N LIG 1 -4.160 4.780 -0.652 0.00 0.00 -0.221 NA ATOM 35 C LIG 1 -3.000 4.083 -0.607 0.00 0.00 +0.129 A ATOM 36 C LIG 1 -2.776 3.021 0.256 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -3.782 2.684 1.161 0.00 0.00 +0.070 A ATOM 38 C LIG 1 -4.984 3.395 1.138 0.00 0.00 +0.086 A BRANCH 33 40 ATOM 39 C LIG 1 -6.391 6.159 -0.707 0.00 0.00 +0.279 C ATOM 40 O LIG 1 -6.331 5.090 0.234 0.00 0.00 -0.480 OA ENDBRANCH 33 40 BRANCH 37 41 ATOM 41 C LIG 1 -3.611 1.651 2.137 0.00 0.00 +0.100 C ATOM 42 N LIG 1 -3.500 0.797 2.914 0.00 0.00 -0.191 NA ENDBRANCH 37 41 ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 7