REMARK Name = BDB039547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -6.785 -1.032 -0.808 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -5.969 -2.003 -1.374 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -6.304 -2.989 -2.001 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -4.585 -1.621 -1.076 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.406 -2.296 -1.369 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -2.201 -1.713 -0.964 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.228 -0.480 -0.302 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -1.097 0.324 0.266 0.00 0.00 +0.098 C ATOM 9 C LIG 1 -0.515 -0.292 1.545 0.00 0.00 +0.274 C ATOM 10 F LIG 1 0.036 -1.505 1.245 0.00 0.00 -0.203 F ATOM 11 F LIG 1 -1.475 -0.529 2.474 0.00 0.00 -0.203 F ATOM 12 C LIG 1 0.587 0.597 2.164 0.00 0.00 +0.161 C ATOM 13 N LIG 1 1.187 1.555 1.209 0.00 0.00 -0.293 NA ATOM 14 C LIG 1 1.390 0.939 -0.098 0.00 0.00 +0.086 C ATOM 15 C LIG 1 0.043 0.580 -0.750 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -1.881 1.624 0.586 0.00 0.00 +0.246 C ATOM 17 O LIG 1 -3.301 1.342 0.640 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -3.430 0.164 -0.031 0.00 0.00 +0.130 A ATOM 19 C LIG 1 -4.617 -0.400 -0.408 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -6.014 0.074 -0.247 0.00 0.00 +0.148 C ENDROOT BRANCH 1 27 ATOM 21 O LIG 1 -11.830 0.965 -1.583 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 -10.790 0.324 -1.464 0.00 0.00 +0.219 C ATOM 23 N LIG 1 -9.822 0.360 -2.436 0.00 0.00 -0.255 N ATOM 24 H LIG 1 -10.002 1.011 -3.189 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 -8.497 0.024 -2.270 0.00 0.00 +0.240 C ATOM 26 O LIG 1 -7.642 0.494 -3.017 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 -8.208 -0.946 -1.111 0.00 0.00 +0.163 C ATOM 28 C LIG 1 -9.038 -0.536 0.101 0.00 0.00 +0.041 C ATOM 29 C LIG 1 -10.514 -0.556 -0.268 0.00 0.00 +0.098 C ENDBRANCH 1 27 BRANCH 13 30 ATOM 30 C LIG 1 2.358 2.266 1.742 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 3.594 1.439 2.025 0.00 0.00 -0.033 A ATOM 32 C LIG 1 4.533 1.182 1.011 0.00 0.00 +0.013 A ATOM 33 C LIG 1 5.683 0.418 1.259 0.00 0.00 -0.015 A ATOM 34 C LIG 1 5.889 -0.090 2.547 0.00 0.00 +0.008 A ATOM 35 C LIG 1 4.970 0.164 3.566 0.00 0.00 +0.001 A ATOM 36 C LIG 1 3.831 0.926 3.308 0.00 0.00 +0.005 A BRANCH 33 37 ATOM 37 C LIG 1 6.631 0.160 0.188 0.00 0.00 +0.020 A ATOM 38 C LIG 1 7.989 -0.021 0.351 0.00 0.00 +0.117 A ATOM 39 N LIG 1 8.503 -0.241 -0.899 0.00 0.00 -0.263 N ATOM 40 N LIG 1 7.584 -0.143 -1.875 0.00 0.00 -0.179 NA ATOM 41 C LIG 1 6.445 0.075 -1.212 0.00 0.00 +0.142 A BRANCH 39 42 ATOM 42 C LIG 1 9.934 -0.397 -1.174 0.00 0.00 +0.158 C ATOM 43 C LIG 1 10.587 -1.543 -0.398 0.00 0.00 +0.189 C ATOM 44 O LIG 1 11.179 -2.062 -1.618 0.00 0.00 -0.375 OA ATOM 45 C LIG 1 10.243 -1.264 -2.398 0.00 0.00 +0.189 C ENDBRANCH 39 42 ENDBRANCH 33 37 ENDBRANCH 30 31 ENDBRANCH 13 30 TORSDOF 5