REMARK Name = BDB010870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.754 1.946 -0.631 0.00 0.00 -0.329 N ATOM 2 C LIG 1 -1.791 2.597 0.273 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.376 2.606 -0.321 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.088 1.166 -0.602 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.012 0.355 -1.333 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.189 1.221 -1.781 0.00 0.00 +0.105 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.329 0.250 0.782 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -5.317 0.456 1.663 0.00 0.00 -0.256 NA ATOM 9 C LIG 1 -4.184 1.041 1.186 0.00 0.00 +0.134 A ATOM 10 C LIG 1 -3.960 1.439 -0.135 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -5.059 1.270 -0.988 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -6.244 0.678 -0.541 0.00 0.00 +0.027 A BRANCH 7 16 ATOM 13 C LIG 1 -9.326 -2.968 2.111 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -9.102 -2.422 0.688 0.00 0.00 +0.059 C ATOM 15 N LIG 1 -7.763 -1.801 0.472 0.00 0.00 -0.278 NA ATOM 16 C LIG 1 -7.540 -0.550 1.277 0.00 0.00 +0.153 C ATOM 17 C LIG 1 -8.792 0.283 1.306 0.00 0.00 +0.044 A ATOM 18 N LIG 1 -8.897 1.540 1.840 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -8.130 2.079 2.224 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -10.207 1.964 1.780 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -10.953 0.945 1.181 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -12.336 1.130 1.003 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -12.929 2.324 1.431 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -12.164 3.321 2.031 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -10.786 3.161 2.215 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -10.048 -0.110 0.894 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -10.263 -1.453 0.296 0.00 0.00 +0.056 C BRANCH 15 28 ATOM 28 C LIG 1 -6.625 -2.748 0.665 0.00 0.00 +0.199 C BRANCH 28 29 ATOM 29 C LIG 1 -6.628 -4.092 -0.092 0.00 0.00 +0.402 C ATOM 30 F LIG 1 -5.446 -4.730 0.081 0.00 0.00 -0.169 F ATOM 31 F LIG 1 -6.808 -3.927 -1.421 0.00 0.00 -0.169 F ATOM 32 F LIG 1 -7.595 -4.926 0.359 0.00 0.00 -0.169 F ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 33 ATOM 33 C LIG 1 1.429 1.150 -1.379 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 1.952 -0.221 -1.486 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 2.819 -0.421 -2.669 0.00 0.00 +0.110 C ATOM 36 C LIG 1 4.236 0.192 -2.571 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.914 -0.283 -1.341 0.00 0.00 -0.318 N ATOM 38 C LIG 1 6.302 -0.053 -1.351 0.00 0.00 +0.073 A ATOM 39 C LIG 1 6.985 0.256 -2.572 0.00 0.00 +0.142 A ATOM 40 O LIG 1 6.343 0.401 -3.785 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 8.368 0.453 -2.633 0.00 0.00 +0.061 A ATOM 42 C LIG 1 9.074 0.305 -1.464 0.00 0.00 +0.045 A ATOM 43 C LIG 1 10.521 0.375 -1.239 0.00 0.00 +0.248 C ATOM 44 N LIG 1 10.725 0.160 0.115 0.00 0.00 -0.282 N ATOM 45 C LIG 1 9.483 -0.129 0.825 0.00 0.00 +0.144 C ATOM 46 O LIG 1 11.362 0.549 -2.100 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 8.459 -0.008 -0.256 0.00 0.00 -0.016 A ATOM 48 C LIG 1 7.084 -0.191 -0.188 0.00 0.00 +0.032 A ATOM 49 C LIG 1 4.128 -0.088 -0.111 0.00 0.00 +0.121 C ATOM 50 C LIG 1 5.057 -0.225 -3.793 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.690 -0.652 -0.275 0.00 0.00 +0.103 C BRANCH 44 52 ATOM 52 C LIG 1 12.054 -0.018 0.692 0.00 0.00 +0.163 C ATOM 53 C LIG 1 12.210 0.565 2.106 0.00 0.00 +0.240 C ATOM 54 O LIG 1 11.475 1.424 2.587 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.273 0.088 2.835 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.377 0.478 3.763 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.043 -1.018 2.569 0.00 0.00 +0.219 C ATOM 58 O LIG 1 14.836 -1.454 3.399 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 13.888 -1.630 1.198 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.457 -1.493 0.697 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 7