REMARK Name = BDB062398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.194 -0.545 -0.625 0.00 0.00 -0.311 N ATOM 2 H LIG 1 -0.372 -0.113 -1.346 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.463 -1.241 0.367 0.00 0.00 +0.244 C ATOM 4 O LIG 1 0.070 -2.082 1.078 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.906 -0.912 0.539 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -2.767 -1.873 1.079 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -4.122 -1.574 1.275 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -4.641 -0.308 0.954 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -3.760 0.648 0.419 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -2.407 0.356 0.221 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 -6.057 0.026 1.185 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -7.091 -0.784 0.684 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -8.429 -0.439 0.894 0.00 0.00 +0.055 A ATOM 14 C LIG 1 -8.770 0.729 1.617 0.00 0.00 +0.051 A ATOM 15 C LIG 1 -7.745 1.529 2.124 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -6.409 1.179 1.909 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 N LIG 1 -10.141 1.044 1.774 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -10.563 1.268 3.170 0.00 0.00 +0.120 C ATOM 19 C LIG 1 -12.111 1.337 3.232 0.00 0.00 +0.103 C ATOM 20 N LIG 1 -12.766 2.180 2.199 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 -13.613 1.366 1.327 0.00 0.00 +0.105 C ATOM 22 C LIG 1 -11.765 2.933 1.416 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -10.591 2.102 0.836 0.00 0.00 +0.120 C ENDBRANCH 14 17 BRANCH 13 24 ATOM 24 N LIG 1 -9.530 -1.192 0.440 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -10.407 -0.764 0.735 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 -9.543 -2.342 -0.299 0.00 0.00 +0.250 C ATOM 27 O LIG 1 -8.585 -2.942 -0.767 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -10.931 -2.814 -0.584 0.00 0.00 +0.065 A ATOM 29 C LIG 1 -11.889 -3.219 0.442 0.00 0.00 +0.073 A ATOM 30 C LIG 1 -13.130 -3.592 0.069 0.00 0.00 +0.083 A ATOM 31 C LIG 1 -13.525 -3.592 -1.362 0.00 0.00 +0.249 A ATOM 32 O LIG 1 -14.659 -3.896 -1.704 0.00 0.00 -0.268 OA ATOM 33 N LIG 1 -12.544 -3.231 -2.251 0.00 0.00 -0.328 N ATOM 34 H LIG 1 -12.806 -3.250 -3.231 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -11.277 -2.853 -1.881 0.00 0.00 +0.099 A BRANCH 29 36 ATOM 36 C LIG 1 -11.457 -3.254 1.876 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -11.340 -2.002 2.385 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -10.270 -3.881 2.050 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -12.354 -3.901 2.669 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 26 28 ENDBRANCH 13 24 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 40 ATOM 40 C LIG 1 1.606 -0.740 -0.914 0.00 0.00 +0.113 C BRANCH 40 41 ATOM 41 C LIG 1 2.209 0.561 -1.419 0.00 0.00 +0.114 C BRANCH 41 44 ATOM 42 N LIG 1 4.193 1.632 -2.231 0.00 0.00 -0.303 N ATOM 43 H LIG 1 3.694 2.481 -1.973 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 3.663 0.428 -1.815 0.00 0.00 +0.215 C ATOM 45 O LIG 1 4.286 -0.625 -1.817 0.00 0.00 -0.276 OA BRANCH 42 46 ATOM 46 C LIG 1 5.624 1.818 -2.489 0.00 0.00 +0.164 C BRANCH 46 49 ATOM 47 C LIG 1 7.843 2.374 0.084 0.00 0.00 +0.164 C ATOM 48 N LIG 1 7.439 2.986 -1.193 0.00 0.00 -0.286 N ATOM 49 C LIG 1 6.059 2.912 -1.478 0.00 0.00 +0.237 C ATOM 50 O LIG 1 5.247 3.723 -1.023 0.00 0.00 -0.274 OA ATOM 51 C LIG 1 7.881 4.376 -1.056 0.00 0.00 +0.140 C ATOM 52 C LIG 1 7.801 4.721 0.448 0.00 0.00 +0.134 C ATOM 53 C LIG 1 7.468 3.401 1.145 0.00 0.00 +0.065 C BRANCH 47 56 ATOM 54 N LIG 1 7.749 0.048 -0.619 0.00 0.00 -0.310 N ATOM 55 H LIG 1 8.337 0.378 -1.375 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 7.399 0.933 0.380 0.00 0.00 +0.234 C ATOM 57 O LIG 1 6.880 0.602 1.440 0.00 0.00 -0.274 OA BRANCH 54 58 ATOM 58 C LIG 1 7.540 -1.377 -0.504 0.00 0.00 +0.139 C BRANCH 58 62 ATOM 59 C LIG 1 11.237 -3.176 0.856 0.00 0.00 -0.010 A ATOM 60 C LIG 1 11.032 -2.909 -0.506 0.00 0.00 +0.009 A ATOM 61 C LIG 1 9.830 -2.351 -0.950 0.00 0.00 +0.006 A ATOM 62 C LIG 1 8.809 -2.047 -0.041 0.00 0.00 -0.030 A ATOM 63 C LIG 1 9.008 -2.316 1.320 0.00 0.00 +0.006 A ATOM 64 C LIG 1 10.207 -2.882 1.761 0.00 0.00 +0.009 A BRANCH 59 67 ATOM 65 C LIG 1 13.162 -2.059 3.212 0.00 0.00 +0.067 C ATOM 66 C LIG 1 13.358 -3.254 2.344 0.00 0.00 +0.053 A ATOM 67 C LIG 1 12.516 -3.710 1.335 0.00 0.00 +0.042 A ATOM 68 S LIG 1 13.184 -5.138 0.640 0.00 0.00 -0.075 S ATOM 69 C LIG 1 14.524 -5.017 1.693 0.00 0.00 +0.156 A ATOM 70 N LIG 1 14.510 -4.006 2.534 0.00 0.00 -0.252 NA ENDBRANCH 59 67 ENDBRANCH 58 62 ENDBRANCH 54 58 ENDBRANCH 47 56 BRANCH 52 71 ATOM 71 O LIG 1 9.068 5.190 0.902 0.00 0.00 -0.390 OA ATOM 72 H LIG 1 8.944 5.522 1.809 0.00 0.00 +0.210 HD ENDBRANCH 52 71 ENDBRANCH 46 49 BRANCH 46 73 ATOM 73 C LIG 1 5.903 2.173 -3.983 0.00 0.00 -0.011 C ATOM 74 C LIG 1 5.313 1.071 -4.892 0.00 0.00 +0.013 C ATOM 75 C LIG 1 5.278 3.522 -4.382 0.00 0.00 +0.013 C ATOM 76 C LIG 1 7.419 2.226 -4.261 0.00 0.00 +0.013 C ENDBRANCH 46 73 ENDBRANCH 42 46 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 17