REMARK Name = BDB027216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.956 -1.180 0.635 0.00 0.00 +0.071 A ATOM 2 N LIG 1 2.494 -1.931 -0.390 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 1.340 -1.548 -0.986 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.579 -0.433 -0.626 0.00 0.00 +0.053 A ATOM 5 C LIG 1 1.065 0.337 0.443 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.261 -0.053 1.075 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.626 -2.579 2.447 0.00 0.00 +0.155 A ATOM 8 C LIG 1 5.708 -3.465 1.882 0.00 0.00 +0.165 A ATOM 9 F LIG 1 5.949 -4.785 1.900 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.527 -3.014 1.293 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.214 -1.646 1.253 0.00 0.00 +0.003 A ATOM 12 C LIG 1 5.151 -0.758 1.815 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.341 -1.216 2.405 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 8.694 -2.269 3.587 0.00 0.00 +0.277 C ATOM 15 O LIG 1 7.745 -3.145 2.995 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -0.620 -0.073 -1.265 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -1.784 -0.827 -0.727 0.00 0.00 +0.129 C ATOM 18 C LIG 1 -3.053 -0.704 -1.639 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -3.005 0.609 -2.442 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -1.729 0.751 -3.282 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -0.550 -0.056 -2.734 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -3.106 -1.841 -2.605 0.00 0.00 -0.322 NA ATOM 23 H LIG 1 -3.943 -1.750 -3.182 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -3.256 -2.695 -2.059 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -4.325 -0.731 -0.755 0.00 0.00 +0.183 C BRANCH 25 26 ATOM 26 O LIG 1 -4.372 -1.962 -0.025 0.00 0.00 -0.375 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.489 -2.030 0.881 0.00 0.00 +0.119 C ATOM 28 C LIG 1 -5.231 -1.546 2.280 0.00 0.00 +0.034 C ATOM 29 C LIG 1 -5.332 -3.018 2.002 0.00 0.00 +0.034 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 30 ATOM 30 C LIG 1 0.329 1.557 0.948 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 0.148 2.597 -0.051 0.00 0.00 -0.310 N ATOM 32 C LIG 1 -0.984 3.352 -0.208 0.00 0.00 +0.166 A ATOM 33 C LIG 1 -0.687 4.218 -1.249 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -1.702 5.110 -1.635 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -2.872 5.091 -0.958 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 -3.017 4.196 0.043 0.00 0.00 +0.225 A ATOM 37 N LIG 1 0.606 4.032 -1.694 0.00 0.00 -0.231 NA ATOM 38 N LIG 1 -2.130 3.283 0.490 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 1.076 3.051 -0.951 0.00 0.00 +0.202 A BRANCH 34 40 ATOM 40 N LIG 1 -1.552 6.032 -2.663 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -2.181 6.818 -2.566 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -0.582 6.225 -2.890 0.00 0.00 +0.144 HD ENDBRANCH 34 40 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10