REMARK Name = BDB010876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.436 -1.542 -0.573 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.250 -0.873 -1.107 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -1.093 -1.865 -1.221 0.00 0.00 +0.054 C ATOM 4 C LIG 1 -0.810 -2.578 0.103 0.00 0.00 +0.073 C ATOM 5 O LIG 1 0.164 -3.614 -0.140 0.00 0.00 -0.373 OA ATOM 6 C LIG 1 0.867 -3.835 1.088 0.00 0.00 +0.165 C ATOM 7 C LIG 1 1.021 -2.462 1.720 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -0.155 -1.666 1.151 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -2.107 -3.239 0.601 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -3.275 -2.258 0.691 0.00 0.00 +0.111 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -6.998 0.580 -0.904 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -5.854 0.908 -1.600 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -4.680 0.249 -1.498 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -4.613 -0.790 -0.651 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -5.665 -1.157 0.097 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -6.821 -0.472 -0.038 0.00 0.00 +0.121 A BRANCH 11 20 ATOM 17 C LIG 1 -9.758 3.935 -1.940 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -9.686 3.333 -0.526 0.00 0.00 +0.059 C ATOM 19 N LIG 1 -8.376 2.635 -0.351 0.00 0.00 -0.282 NA ATOM 20 C LIG 1 -8.280 1.349 -1.099 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -9.557 0.566 -0.998 0.00 0.00 +0.042 A ATOM 22 N LIG 1 -9.737 -0.740 -1.377 0.00 0.00 -0.356 N ATOM 23 H LIG 1 -9.026 -1.353 -1.751 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -11.056 -1.104 -1.201 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -11.741 0.017 -0.734 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -13.123 -0.088 -0.488 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -13.770 -1.309 -0.713 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -13.059 -2.414 -1.179 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -11.686 -2.333 -1.433 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -10.790 1.069 -0.635 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -10.970 2.492 -0.236 0.00 0.00 +0.056 C BRANCH 19 32 ATOM 32 C LIG 1 -7.910 2.624 1.055 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -8.699 1.919 2.170 0.00 0.00 +0.355 C ATOM 34 F LIG 1 -8.020 2.053 3.344 0.00 0.00 -0.208 F ATOM 35 F LIG 1 -8.801 0.591 1.944 0.00 0.00 -0.208 F ENDBRANCH 32 33 ENDBRANCH 19 32 ENDBRANCH 11 20 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 2.374 -1.808 1.374 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 N LIG 1 3.455 -2.481 2.114 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 4.165 -1.557 3.034 0.00 0.00 +0.110 C ATOM 39 C LIG 1 5.111 -0.541 2.341 0.00 0.00 +0.125 C ATOM 40 N LIG 1 6.083 -1.258 1.483 0.00 0.00 -0.318 N ATOM 41 C LIG 1 7.178 -0.467 1.096 0.00 0.00 +0.073 A ATOM 42 C LIG 1 7.450 0.777 1.752 0.00 0.00 +0.142 A ATOM 43 O LIG 1 6.663 1.288 2.762 0.00 0.00 -0.488 OA ATOM 44 C LIG 1 8.547 1.578 1.420 0.00 0.00 +0.061 A ATOM 45 C LIG 1 9.411 1.091 0.464 0.00 0.00 +0.045 A ATOM 46 C LIG 1 10.685 1.647 -0.008 0.00 0.00 +0.248 C ATOM 47 N LIG 1 11.233 0.706 -0.866 0.00 0.00 -0.282 N ATOM 48 C LIG 1 10.324 -0.397 -1.128 0.00 0.00 +0.144 C ATOM 49 O LIG 1 11.148 2.720 0.327 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 9.204 -0.124 -0.180 0.00 0.00 -0.016 A ATOM 51 C LIG 1 8.093 -0.902 0.119 0.00 0.00 +0.032 A ATOM 52 C LIG 1 5.447 -2.166 0.511 0.00 0.00 +0.121 C ATOM 53 C LIG 1 5.867 0.276 3.387 0.00 0.00 +0.252 C ATOM 54 C LIG 1 4.455 -3.119 1.227 0.00 0.00 +0.103 C BRANCH 47 55 ATOM 55 C LIG 1 12.470 0.879 -1.618 0.00 0.00 +0.163 C ATOM 56 C LIG 1 12.294 1.845 -2.799 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.240 1.973 -3.423 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 13.434 2.489 -3.227 0.00 0.00 -0.255 N ATOM 59 H LIG 1 13.321 3.109 -4.017 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 14.714 2.341 -2.753 0.00 0.00 +0.219 C ATOM 61 O LIG 1 15.665 2.905 -3.292 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 14.905 1.386 -1.599 0.00 0.00 +0.098 C ATOM 63 C LIG 1 13.651 1.301 -0.745 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 7