REMARK Name = BDB008307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.178 1.034 0.054 0.00 0.00 +0.219 C ATOM 2 N LIG 1 1.217 0.987 0.129 0.00 0.00 -0.301 N ATOM 3 C LIG 1 1.879 1.315 1.386 0.00 0.00 +0.109 C ATOM 4 C LIG 1 2.631 2.633 1.246 0.00 0.00 +0.038 C ATOM 5 C LIG 1 3.591 2.679 0.037 0.00 0.00 +0.060 C ATOM 6 C LIG 1 2.936 2.087 -1.232 0.00 0.00 +0.038 C ATOM 7 C LIG 1 2.120 0.818 -1.001 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -0.857 1.262 1.062 0.00 0.00 -0.275 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 4.929 2.200 0.380 0.00 0.00 -0.291 NA ATOM 10 C LIG 1 6.023 2.647 -0.498 0.00 0.00 +0.120 C ATOM 11 C LIG 1 7.147 1.706 -0.183 0.00 0.00 -0.028 A ATOM 12 C LIG 1 6.640 0.620 0.565 0.00 0.00 -0.028 A ATOM 13 C LIG 1 7.450 -0.424 0.987 0.00 0.00 +0.019 A ATOM 14 C LIG 1 8.783 -0.318 0.636 0.00 0.00 +0.050 A ATOM 15 C LIG 1 9.902 -1.217 0.911 0.00 0.00 +0.255 C ATOM 16 O LIG 1 9.803 -2.270 1.511 0.00 0.00 -0.270 OA ATOM 17 N LIG 1 11.019 -0.635 0.375 0.00 0.00 -0.222 N ATOM 18 C LIG 1 10.715 0.525 -0.286 0.00 0.00 +0.255 C ATOM 19 O LIG 1 11.443 1.252 -0.935 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 9.283 0.754 -0.100 0.00 0.00 +0.050 A ATOM 21 C LIG 1 8.485 1.794 -0.540 0.00 0.00 +0.019 A ATOM 22 C LIG 1 5.164 0.805 0.760 0.00 0.00 +0.120 C BRANCH 17 23 ATOM 23 C LIG 1 12.310 -1.304 0.332 0.00 0.00 +0.171 C ATOM 24 C LIG 1 12.512 -1.930 -1.052 0.00 0.00 +0.240 C ATOM 25 O LIG 1 11.593 -2.195 -1.825 0.00 0.00 -0.273 OA ATOM 26 N LIG 1 13.813 -2.245 -1.378 0.00 0.00 -0.255 N ATOM 27 H LIG 1 13.950 -2.668 -2.286 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 14.957 -1.897 -0.702 0.00 0.00 +0.219 C ATOM 29 O LIG 1 16.065 -2.169 -1.154 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 14.774 -1.225 0.640 0.00 0.00 +0.098 C ATOM 31 C LIG 1 13.494 -0.403 0.678 0.00 0.00 +0.041 C ENDBRANCH 17 23 ENDBRANCH 5 9 BRANCH 1 34 ATOM 32 C LIG 1 -2.376 -0.729 -1.291 0.00 0.00 +0.178 C ATOM 33 C LIG 1 -2.382 0.814 -1.417 0.00 0.00 +0.057 C ATOM 34 C LIG 1 -0.833 0.786 -1.336 0.00 0.00 +0.082 C ATOM 35 C LIG 1 -0.923 -0.683 -1.819 0.00 0.00 +0.057 C BRANCH 32 36 ATOM 36 O LIG 1 -3.292 -1.456 -2.135 0.00 0.00 -0.459 OA BRANCH 36 40 ATOM 37 C LIG 1 -7.250 -1.434 -1.080 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -6.768 -1.987 -2.253 0.00 0.00 +0.123 A ATOM 39 N LIG 1 -5.469 -2.009 -2.609 0.00 0.00 -0.203 NA ATOM 40 C LIG 1 -4.618 -1.429 -1.753 0.00 0.00 +0.318 A ATOM 41 N LIG 1 -4.960 -0.837 -0.602 0.00 0.00 -0.203 NA ATOM 42 C LIG 1 -6.274 -0.848 -0.296 0.00 0.00 +0.123 A BRANCH 37 46 ATOM 43 C LIG 1 -9.390 -2.617 2.907 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -8.991 -1.700 1.738 0.00 0.00 +0.059 C ATOM 45 N LIG 1 -9.146 -2.313 0.384 0.00 0.00 -0.282 NA ATOM 46 C LIG 1 -8.726 -1.431 -0.748 0.00 0.00 +0.137 C ATOM 47 C LIG 1 -9.219 -0.034 -0.508 0.00 0.00 +0.042 A ATOM 48 N LIG 1 -9.241 0.974 -1.435 0.00 0.00 -0.356 N ATOM 49 H LIG 1 -8.938 0.903 -2.397 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -9.710 2.134 -0.855 0.00 0.00 +0.047 A ATOM 51 C LIG 1 -10.012 1.842 0.478 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -10.523 2.868 1.297 0.00 0.00 +0.010 A ATOM 53 C LIG 1 -10.706 4.147 0.760 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -10.392 4.411 -0.572 0.00 0.00 +0.002 A ATOM 55 C LIG 1 -9.888 3.408 -1.406 0.00 0.00 +0.026 A ATOM 56 C LIG 1 -9.698 0.472 0.680 0.00 0.00 -0.016 A ATOM 57 C LIG 1 -9.829 -0.388 1.884 0.00 0.00 +0.056 C BRANCH 45 58 ATOM 58 C LIG 1 -8.703 -3.720 0.275 0.00 0.00 +0.157 C BRANCH 58 59 ATOM 59 C LIG 1 -9.102 -4.495 -0.992 0.00 0.00 +0.355 C ATOM 60 F LIG 1 -10.453 -4.538 -1.116 0.00 0.00 -0.208 F ATOM 61 F LIG 1 -8.685 -5.784 -0.879 0.00 0.00 -0.208 F ENDBRANCH 58 59 ENDBRANCH 45 58 ENDBRANCH 37 46 ENDBRANCH 36 40 ENDBRANCH 32 36 ENDBRANCH 1 34 TORSDOF 8