REMARK Name = BDB021215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.357 2.178 2.919 0.00 0.00 +0.159 A ATOM 2 N LIG 1 0.142 1.810 2.393 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.419 1.271 1.219 0.00 0.00 +0.151 A ATOM 4 N LIG 1 1.781 1.237 0.995 0.00 0.00 -0.270 N ATOM 5 C LIG 1 2.348 0.687 -0.167 0.00 0.00 +0.202 A ATOM 6 N LIG 1 1.580 0.216 -1.111 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 0.216 0.251 -0.902 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -0.415 0.747 0.186 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.386 1.847 2.070 0.00 0.00 +0.134 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.896 0.691 0.248 0.00 0.00 -0.013 A ATOM 11 C LIG 1 -2.691 1.129 -0.821 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -4.086 1.073 -0.745 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -4.720 0.585 0.405 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -3.930 0.160 1.480 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.534 0.215 1.403 0.00 0.00 +0.009 A BRANCH 13 16 ATOM 16 C LIG 1 -6.230 0.535 0.488 0.00 0.00 +0.119 C BRANCH 16 17 ATOM 17 N LIG 1 -6.823 -0.331 -0.535 0.00 0.00 -0.292 NA ATOM 18 C LIG 1 -6.492 -1.764 -0.355 0.00 0.00 +0.160 C ATOM 19 C LIG 1 -7.714 -2.532 -0.862 0.00 0.00 +0.262 C ATOM 20 F LIG 1 -7.407 -3.431 -1.817 0.00 0.00 -0.204 F ATOM 21 F LIG 1 -8.296 -3.207 0.162 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -8.664 -1.476 -1.379 0.00 0.00 +0.092 C ATOM 23 C LIG 1 -8.288 -0.269 -0.538 0.00 0.00 +0.091 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 25 ATOM 24 N LIG 1 1.574 3.346 5.223 0.00 0.00 -0.189 NA ATOM 25 C LIG 1 1.459 2.826 4.191 0.00 0.00 +0.121 C ENDBRANCH 1 25 BRANCH 5 26 ATOM 26 N LIG 1 3.715 0.660 -0.331 0.00 0.00 -0.310 N ATOM 27 H LIG 1 3.901 0.486 -1.317 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 4.497 -0.290 0.453 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 5.958 -0.047 0.220 0.00 0.00 +0.012 A ATOM 30 C LIG 1 6.646 -0.571 -0.871 0.00 0.00 +0.005 A ATOM 31 C LIG 1 6.165 -1.396 -2.005 0.00 0.00 +0.080 C ATOM 32 C LIG 1 7.511 -1.813 -2.600 0.00 0.00 +0.234 C ATOM 33 O LIG 1 8.518 -0.858 -2.198 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 7.991 -0.283 -1.071 0.00 0.00 +0.124 A ATOM 35 C LIG 1 8.709 0.528 -0.215 0.00 0.00 +0.049 A ATOM 36 C LIG 1 8.042 1.059 0.888 0.00 0.00 +0.042 A ATOM 37 C LIG 1 6.686 0.772 1.095 0.00 0.00 +0.129 A ATOM 38 F LIG 1 6.075 1.307 2.162 0.00 0.00 -0.205 F ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7