REMARK Name = BDB040942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.385 -1.553 -0.895 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.694 -0.217 -0.569 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.317 0.404 0.613 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.417 1.789 0.335 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.921 1.996 -0.889 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.006 2.970 1.138 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.803 -0.457 1.720 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.797 -1.446 1.102 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.350 0.772 -1.298 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -1.499 -2.251 -0.028 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -1.163 -3.419 -0.249 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.422 0.378 2.924 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -2.448 0.833 3.783 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.158 1.589 4.920 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -0.839 1.892 5.219 0.00 0.00 +0.123 A ATOM 16 F LIG 1 -0.557 2.618 6.309 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.193 1.449 4.404 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.097 0.692 3.264 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.403 0.697 -2.245 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.324 -0.354 -2.206 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.372 -0.400 -3.128 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.516 0.614 -4.075 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.625 1.686 -4.090 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.577 1.737 -3.169 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 0.376 -0.824 0.465 0.00 0.00 -0.299 N ATOM 26 H LIG 1 0.202 -0.138 -0.259 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.645 -1.331 0.633 0.00 0.00 +0.245 C ATOM 28 O LIG 1 1.931 -2.154 1.494 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 2.701 -0.774 -0.254 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.006 -0.681 0.250 0.00 0.00 +0.021 A ATOM 31 C LIG 1 5.051 -0.161 -0.532 0.00 0.00 -0.017 A ATOM 32 C LIG 1 4.751 0.254 -1.840 0.00 0.00 +0.008 A ATOM 33 C LIG 1 3.456 0.148 -2.354 0.00 0.00 +0.001 A ATOM 34 C LIG 1 2.430 -0.369 -1.565 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 6.421 -0.060 0.003 0.00 0.00 -0.018 A ATOM 36 C LIG 1 7.050 -1.166 0.599 0.00 0.00 +0.008 A ATOM 37 C LIG 1 8.348 -1.071 1.106 0.00 0.00 +0.001 A ATOM 38 C LIG 1 9.041 0.134 1.028 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.438 1.243 0.442 0.00 0.00 +0.001 A ATOM 40 C LIG 1 7.139 1.146 -0.066 0.00 0.00 +0.008 A ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 42 ATOM 41 C LIG 1 -3.575 -3.392 -2.107 0.00 0.00 +0.025 C ATOM 42 C LIG 1 -2.636 -2.194 -2.189 0.00 0.00 +0.112 C ENDBRANCH 1 42 TORSDOF 6