REMARK Name = BDB007689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.030 -0.458 -0.374 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.693 -0.226 0.775 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.617 -0.154 1.802 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.318 -0.071 2.763 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.754 -0.049 1.105 0.00 0.00 +0.038 A ATOM 6 C LIG 1 1.682 -0.198 0.057 0.00 0.00 +0.036 A ATOM 7 C LIG 1 3.062 -0.018 0.252 0.00 0.00 +0.028 A ATOM 8 C LIG 1 3.502 0.225 1.554 0.00 0.00 +0.023 A ATOM 9 C LIG 1 2.596 0.378 2.609 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.224 0.261 2.388 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 N LIG 1 3.915 -0.213 -0.836 0.00 0.00 -0.341 N ATOM 12 H LIG 1 3.421 -0.084 -1.720 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 5.280 0.338 -0.838 0.00 0.00 +0.073 C ATOM 14 C LIG 1 6.279 -0.755 -0.456 0.00 0.00 +0.037 C ATOM 15 C LIG 1 7.708 -0.195 -0.422 0.00 0.00 +0.086 C ATOM 16 N LIG 1 7.915 0.950 -1.330 0.00 0.00 -0.294 NA ATOM 17 C LIG 1 7.122 0.818 -2.553 0.00 0.00 +0.086 C ATOM 18 C LIG 1 5.622 0.878 -2.243 0.00 0.00 +0.037 C BRANCH 16 19 ATOM 19 C LIG 1 9.358 1.160 -1.629 0.00 0.00 +0.198 C BRANCH 19 20 ATOM 20 C LIG 1 10.323 1.369 -0.454 0.00 0.00 +0.402 C ATOM 21 F LIG 1 10.434 0.265 0.308 0.00 0.00 -0.169 F ATOM 22 F LIG 1 11.562 1.654 -0.915 0.00 0.00 -0.169 F ATOM 23 F LIG 1 9.935 2.390 0.340 0.00 0.00 -0.169 F ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 24 ATOM 24 C LIG 1 -3.056 -0.266 1.565 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 C LIG 1 -3.476 -1.659 1.069 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 -3.345 -1.774 -0.350 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -2.451 -1.429 -0.581 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -4.916 -2.033 1.482 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 -5.981 -1.028 1.250 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 -6.095 -0.681 -0.179 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -7.291 0.200 -0.495 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -8.431 0.193 0.315 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -9.549 0.944 -0.059 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -9.540 1.704 -1.224 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.403 1.741 -2.009 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.412 -0.553 1.623 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -7.284 0.987 -1.656 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.275 -1.577 1.718 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 10