REMARK Name = BDB008295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.538 -0.607 0.238 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.997 -0.174 1.515 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.633 0.492 1.302 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.767 -0.249 0.269 0.00 0.00 -0.026 C ATOM 5 C LIG 1 0.751 -0.217 0.625 0.00 0.00 +0.011 C ATOM 6 C LIG 1 1.067 0.051 -0.870 0.00 0.00 +0.004 C ATOM 7 C LIG 1 -0.383 0.591 -0.994 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -1.314 -1.645 -0.052 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.755 -1.543 -0.563 0.00 0.00 +0.108 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -7.643 -0.911 -0.140 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -7.035 -0.376 0.972 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -5.698 -0.278 1.122 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 -4.915 -0.733 0.130 0.00 0.00 +0.218 A ATOM 14 N LIG 1 -5.425 -1.279 -0.989 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -6.766 -1.357 -1.100 0.00 0.00 +0.121 A BRANCH 10 19 ATOM 16 C LIG 1 -12.066 -2.068 -0.347 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -11.266 -1.576 0.874 0.00 0.00 +0.059 C ATOM 18 N LIG 1 -9.786 -1.789 0.774 0.00 0.00 -0.282 NA ATOM 19 C LIG 1 -9.139 -0.985 -0.312 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -9.733 0.398 -0.358 0.00 0.00 +0.042 A ATOM 21 N LIG 1 -9.253 1.453 -1.092 0.00 0.00 -0.356 N ATOM 22 H LIG 1 -8.418 1.446 -1.663 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -10.059 2.557 -0.910 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -11.087 2.187 -0.040 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -12.058 3.147 0.307 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -11.966 4.440 -0.223 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -10.926 4.781 -1.085 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -9.951 3.846 -1.445 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -10.867 0.827 0.298 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -11.622 -0.090 1.190 0.00 0.00 +0.056 C BRANCH 18 31 ATOM 31 C LIG 1 -9.412 -3.228 0.669 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 C LIG 1 -9.893 -4.151 1.798 0.00 0.00 +0.355 C ATOM 33 F LIG 1 -11.208 -4.444 1.642 0.00 0.00 -0.208 F ATOM 34 F LIG 1 -9.230 -5.335 1.718 0.00 0.00 -0.208 F ENDBRANCH 31 32 ENDBRANCH 18 31 ENDBRANCH 10 19 ENDBRANCH 1 13 BRANCH 6 35 ATOM 35 C LIG 1 2.138 1.075 -1.243 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 3.506 0.526 -1.165 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 3.919 0.268 0.236 0.00 0.00 +0.110 C ATOM 38 C LIG 1 5.447 0.213 0.488 0.00 0.00 +0.125 C ATOM 39 N LIG 1 6.102 1.469 0.047 0.00 0.00 -0.318 N ATOM 40 C LIG 1 7.492 1.358 -0.110 0.00 0.00 +0.073 A ATOM 41 C LIG 1 8.147 0.104 -0.016 0.00 0.00 +0.147 A ATOM 42 O LIG 1 7.494 -1.090 0.169 0.00 0.00 -0.488 OA ATOM 43 C LIG 1 9.526 0.045 -0.109 0.00 0.00 +0.025 A ATOM 44 C LIG 1 10.437 -1.131 -0.039 0.00 0.00 +0.148 C ATOM 45 N LIG 1 11.751 -0.525 -0.211 0.00 0.00 -0.281 N ATOM 46 C LIG 1 11.680 0.845 -0.384 0.00 0.00 +0.248 C ATOM 47 O LIG 1 12.586 1.629 -0.583 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 10.261 1.208 -0.312 0.00 0.00 +0.045 A ATOM 49 C LIG 1 9.676 2.453 -0.414 0.00 0.00 +0.015 A ATOM 50 C LIG 1 8.283 2.518 -0.301 0.00 0.00 +0.027 A ATOM 51 C LIG 1 5.349 2.297 -0.915 0.00 0.00 +0.121 C ATOM 52 C LIG 1 6.104 -1.000 -0.180 0.00 0.00 +0.252 C ATOM 53 C LIG 1 4.473 1.428 -1.845 0.00 0.00 +0.103 C BRANCH 45 54 ATOM 54 C LIG 1 12.970 -1.323 -0.203 0.00 0.00 +0.163 C ATOM 55 C LIG 1 13.718 -1.173 -1.529 0.00 0.00 +0.240 C ATOM 56 O LIG 1 13.255 -1.576 -2.596 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 14.918 -0.507 -1.493 0.00 0.00 -0.255 N ATOM 58 H LIG 1 15.380 -0.385 -2.383 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 15.504 0.137 -0.434 0.00 0.00 +0.219 C ATOM 60 O LIG 1 16.565 0.740 -0.578 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.787 0.085 0.893 0.00 0.00 +0.098 C ATOM 62 C LIG 1 13.871 -1.120 1.012 0.00 0.00 +0.041 C ENDBRANCH 45 54 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 7