REMARK Name = BDB008094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.941 0.202 0.559 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.136 1.282 0.008 0.00 0.00 +0.109 C ATOM 3 C LIG 1 0.680 0.787 -1.183 0.00 0.00 +0.038 C ATOM 4 C LIG 1 1.507 -0.486 -0.869 0.00 0.00 +0.060 C ATOM 5 C LIG 1 1.154 -1.076 0.504 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -0.365 -1.132 0.666 0.00 0.00 +0.109 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -5.076 0.455 0.494 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.391 -0.712 0.750 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -3.044 -0.812 0.781 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -2.320 0.290 0.527 0.00 0.00 +0.218 A ATOM 11 N LIG 1 -2.897 1.471 0.260 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 -4.246 1.525 0.242 0.00 0.00 +0.121 A BRANCH 7 16 ATOM 13 C LIG 1 -7.307 0.247 -3.269 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -7.091 -0.157 -1.806 0.00 0.00 +0.059 C ATOM 15 N LIG 1 -7.062 1.030 -0.882 0.00 0.00 -0.284 NA ATOM 16 C LIG 1 -6.582 0.607 0.475 0.00 0.00 +0.137 C ATOM 17 C LIG 1 -7.335 -0.621 0.914 0.00 0.00 +0.042 A ATOM 18 N LIG 1 -7.486 -1.044 2.207 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -7.108 -0.591 3.028 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -8.219 -2.212 2.230 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.563 -2.521 0.911 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -9.333 -3.673 0.664 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -9.725 -4.480 1.738 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -9.365 -4.151 3.043 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -8.605 -3.009 3.315 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -8.007 -1.504 0.091 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -8.082 -1.285 -1.383 0.00 0.00 +0.056 C BRANCH 15 28 ATOM 28 C LIG 1 -8.372 1.725 -0.797 0.00 0.00 +0.125 C BRANCH 28 29 ATOM 29 C LIG 1 -8.309 3.273 -0.822 0.00 0.00 +0.119 C ATOM 30 F LIG 1 -9.607 3.718 -0.866 0.00 0.00 -0.241 F ATOM 31 C LIG 1 -7.618 3.801 -2.076 0.00 0.00 +0.048 C ATOM 32 C LIG 1 -7.690 3.879 0.431 0.00 0.00 +0.048 C ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 33 ATOM 33 N LIG 1 2.933 -0.261 -1.150 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 3.677 0.622 -0.234 0.00 0.00 +0.103 C ATOM 35 C LIG 1 4.427 -0.057 0.940 0.00 0.00 +0.120 C ATOM 36 N LIG 1 5.249 -1.196 0.476 0.00 0.00 -0.325 N ATOM 37 C LIG 1 4.453 -2.156 -0.314 0.00 0.00 +0.120 C ATOM 38 C LIG 1 3.714 -1.468 -1.486 0.00 0.00 +0.103 C BRANCH 36 39 ATOM 39 C LIG 1 6.587 -0.942 0.154 0.00 0.00 +0.066 A ATOM 40 C LIG 1 7.241 -1.374 -1.012 0.00 0.00 +0.146 A ATOM 41 F LIG 1 6.585 -2.053 -1.967 0.00 0.00 -0.203 F ATOM 42 C LIG 1 8.593 -1.105 -1.262 0.00 0.00 +0.063 A ATOM 43 C LIG 1 9.387 -0.426 -0.337 0.00 0.00 +0.031 A ATOM 44 C LIG 1 8.756 0.026 0.820 0.00 0.00 +0.025 A ATOM 45 C LIG 1 7.397 -0.244 1.066 0.00 0.00 +0.028 A BRANCH 43 46 ATOM 46 N LIG 1 10.707 -0.131 -0.680 0.00 0.00 -0.333 N ATOM 47 H LIG 1 11.091 -0.832 -1.323 0.00 0.00 +0.147 HD BRANCH 46 48 ATOM 48 C LIG 1 11.697 0.231 0.346 0.00 0.00 +0.158 C ATOM 49 C LIG 1 13.075 -0.323 -0.064 0.00 0.00 +0.239 C ATOM 50 O LIG 1 13.211 -1.280 -0.826 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 14.171 0.298 0.485 0.00 0.00 -0.255 N ATOM 52 H LIG 1 15.070 -0.068 0.204 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 14.199 1.516 1.115 0.00 0.00 +0.219 C ATOM 54 O LIG 1 15.263 2.054 1.405 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 12.863 2.121 1.473 0.00 0.00 +0.098 C ATOM 56 C LIG 1 11.799 1.750 0.452 0.00 0.00 +0.041 C ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 36 39 ENDBRANCH 4 33 TORSDOF 8