REMARK Name = BDB004636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.123 -3.764 0.327 0.00 0.00 +0.066 A ATOM 2 C LIG 1 -1.077 -3.272 -0.200 0.00 0.00 +0.088 A ATOM 3 C LIG 1 -1.033 -2.018 -0.830 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.259 -1.534 -1.337 0.00 0.00 +0.130 A ATOM 5 N LIG 1 -3.389 -2.255 -1.274 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -3.313 -3.443 -0.674 0.00 0.00 +0.223 A ATOM 7 C LIG 1 0.204 -1.321 -0.944 0.00 0.00 +0.059 A ATOM 8 C LIG 1 1.382 -1.843 -0.422 0.00 0.00 +0.122 A ATOM 9 N LIG 1 -2.216 -3.981 -0.139 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 1.337 -3.071 0.221 0.00 0.00 +0.060 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 0.995 -5.999 0.555 0.00 0.00 -0.325 N ATOM 12 H LIG 1 1.429 -5.914 -0.354 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.945 -6.918 0.977 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 0.139 -5.053 1.050 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -0.536 -5.255 2.048 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 N LIG 1 -2.291 -0.269 -1.963 0.00 0.00 -0.324 N ATOM 17 H LIG 1 -1.884 0.413 -1.327 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.587 0.202 -2.448 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 -4.228 1.127 -1.437 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -5.064 0.618 -0.435 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -5.635 1.467 0.515 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -5.383 2.846 0.482 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -4.532 3.354 -0.511 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -3.960 2.504 -1.460 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 -5.980 3.763 1.521 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -7.156 3.303 2.033 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -6.249 5.009 1.038 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -5.153 3.947 2.586 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 4 16 BRANCH 8 29 ATOM 29 O LIG 1 2.618 -1.271 -0.480 0.00 0.00 -0.491 OA BRANCH 29 30 ATOM 30 C LIG 1 2.708 0.058 -1.001 0.00 0.00 +0.244 C BRANCH 30 31 ATOM 31 C LIG 1 4.164 0.554 -0.893 0.00 0.00 +0.125 C BRANCH 31 32 ATOM 32 N LIG 1 4.687 0.667 0.481 0.00 0.00 -0.295 NA ATOM 33 C LIG 1 3.899 1.596 1.316 0.00 0.00 +0.112 C ATOM 34 C LIG 1 4.723 2.163 2.482 0.00 0.00 +0.175 C ATOM 35 O LIG 1 5.827 2.961 2.034 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 6.368 2.521 0.781 0.00 0.00 +0.175 C ATOM 37 C LIG 1 6.120 1.030 0.499 0.00 0.00 +0.112 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9