REMARK Name = BDB008308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.129 0.174 -0.131 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.701 1.577 -0.074 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.235 1.691 -0.489 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.691 0.901 0.457 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.045 -0.291 1.096 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.138 -0.860 0.193 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.823 0.369 0.443 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.241 -0.911 0.054 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.271 -1.792 -0.446 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.924 -1.417 -0.516 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.480 -0.159 -0.086 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.464 0.727 0.380 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.695 -1.376 0.127 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.248 -1.380 1.518 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.735 -1.465 1.577 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -10.305 -2.816 1.109 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.432 -0.288 0.824 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.833 -0.095 -0.521 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -10.319 0.561 -1.682 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -9.319 0.455 -2.654 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.454 0.997 -3.938 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -10.647 1.663 -4.239 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -11.660 1.786 -3.290 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -8.269 -0.239 -2.090 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.395 -0.441 -2.556 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -11.508 1.241 -2.009 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.577 -0.585 -0.802 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -7.541 -2.361 2.373 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -7.902 -2.402 3.866 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -7.566 -1.240 4.478 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.170 -3.378 4.468 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.713 2.536 0.396 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.760 1.227 0.956 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 1.970 0.425 -0.270 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.768 1.502 -0.891 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.865 0.910 -1.712 0.00 0.00 +0.110 C ATOM 37 C LIG 1 5.317 1.069 -1.172 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.335 0.900 0.295 0.00 0.00 -0.318 N ATOM 39 C LIG 1 6.604 0.616 0.828 0.00 0.00 +0.073 A ATOM 40 C LIG 1 7.689 0.276 -0.021 0.00 0.00 +0.147 A ATOM 41 O LIG 1 7.598 0.200 -1.390 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.939 0.038 0.522 0.00 0.00 +0.025 A ATOM 43 C LIG 1 10.223 -0.290 -0.158 0.00 0.00 +0.148 C ATOM 44 N LIG 1 11.146 -0.445 0.961 0.00 0.00 -0.281 N ATOM 45 C LIG 1 10.535 -0.190 2.180 0.00 0.00 +0.248 C ATOM 46 O LIG 1 11.034 -0.192 3.289 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 9.124 0.091 1.897 0.00 0.00 +0.045 A ATOM 48 C LIG 1 8.098 0.371 2.773 0.00 0.00 +0.015 A ATOM 49 C LIG 1 6.835 0.627 2.227 0.00 0.00 +0.027 A ATOM 50 C LIG 1 4.433 1.803 1.036 0.00 0.00 +0.121 C ATOM 51 C LIG 1 6.242 0.041 -1.828 0.00 0.00 +0.252 C ATOM 52 C LIG 1 3.351 2.421 0.111 0.00 0.00 +0.103 C BRANCH 44 53 ATOM 53 C LIG 1 12.597 -0.559 0.819 0.00 0.00 +0.163 C ATOM 54 C LIG 1 13.182 0.637 0.052 0.00 0.00 +0.240 C ATOM 55 O LIG 1 12.885 1.807 0.286 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 14.048 0.340 -0.970 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.422 1.151 -1.445 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.921 -0.748 -1.789 0.00 0.00 +0.219 C ATOM 59 O LIG 1 14.372 -0.734 -2.931 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.096 -1.899 -1.269 0.00 0.00 +0.098 C ATOM 61 C LIG 1 13.042 -1.905 0.248 0.00 0.00 +0.041 C ENDBRANCH 44 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8