REMARK Name = BDB041851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.230 0.051 -0.049 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.726 -0.219 0.231 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.588 0.787 -0.583 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.540 0.392 -1.266 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.258 2.154 -0.458 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.978 2.442 0.040 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.416 3.657 0.426 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.054 3.567 0.415 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.806 2.257 0.366 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.973 1.502 0.169 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.819 -2.035 0.964 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.123 -1.321 0.208 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.236 -0.705 0.815 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.374 -0.810 2.208 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.442 -1.517 2.968 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.648 -2.127 2.351 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.006 -2.684 0.303 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.446 -2.506 0.275 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.229 -2.006 0.659 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.171 -1.082 1.062 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.589 -3.536 -0.374 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.670 -1.074 1.857 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.616 -1.654 0.643 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.689 -1.597 -0.422 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.691 -0.531 -0.250 0.00 0.00 -0.290 NA ATOM 26 C LIG 1 7.187 0.829 -0.585 0.00 0.00 +0.083 C ATOM 27 C LIG 1 7.224 1.103 -2.110 0.00 0.00 +0.179 C ATOM 28 O LIG 1 8.569 1.039 -2.627 0.00 0.00 -0.374 OA ATOM 29 C LIG 1 9.476 0.526 -1.625 0.00 0.00 +0.132 C ATOM 30 C LIG 1 9.582 1.572 -0.509 0.00 0.00 +0.034 C ATOM 31 C LIG 1 8.183 1.803 0.079 0.00 0.00 +0.024 C ATOM 32 C LIG 1 8.902 -0.799 -1.069 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -3.031 4.830 0.945 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -4.310 4.785 1.517 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -4.881 5.946 2.046 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.175 7.148 2.021 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.892 7.193 1.479 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -2.315 6.037 0.949 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -4.139 -1.574 -0.146 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -4.423 -1.709 -1.108 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -4.412 -2.537 0.798 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -4.193 -2.395 1.995 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.988 -3.810 0.292 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -5.884 -3.843 -0.785 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -6.413 -5.067 -1.234 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -6.044 -6.251 -0.574 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -5.164 -6.217 0.510 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -4.641 -4.999 0.945 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 -7.395 -5.094 -2.380 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -7.507 -6.318 -2.968 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -7.057 -4.231 -3.380 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -8.652 -4.747 -1.992 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -5.051 3.101 -1.249 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -4.612 3.138 -2.708 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11