REMARK Name = BDB040947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.458 -1.592 -0.659 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.236 -0.552 -0.129 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.750 0.703 0.178 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.893 1.507 0.372 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -4.016 0.796 0.224 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.961 2.964 0.644 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.297 1.020 0.197 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.506 -0.297 0.275 0.00 0.00 +0.171 C ATOM 9 N LIG 1 -3.602 -0.500 0.140 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.062 -1.394 -0.663 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.707 -2.102 -1.325 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.006 1.904 -1.011 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.656 3.130 -0.798 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.973 3.971 -1.866 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.635 3.593 -3.157 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.939 4.398 -4.183 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.011 2.388 -3.400 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.327 1.544 -2.332 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.512 -1.537 0.486 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.892 -1.304 0.382 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.801 -2.299 0.746 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.341 -3.520 1.236 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.973 -3.746 1.374 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.057 -2.755 1.010 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.939 -0.148 0.013 0.00 0.00 -0.303 N ATOM 26 H LIG 1 2.319 -0.695 -0.754 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 2.766 0.581 0.831 0.00 0.00 +0.217 C ATOM 28 O LIG 1 2.337 1.201 1.800 0.00 0.00 -0.275 OA BRANCH 27 29 ATOM 29 C LIG 1 4.235 0.573 0.404 0.00 0.00 +0.075 C ATOM 30 C LIG 1 5.074 1.593 1.190 0.00 0.00 +0.013 C ATOM 31 C LIG 1 5.409 1.142 2.612 0.00 0.00 +0.001 C ATOM 32 C LIG 1 6.021 -0.253 2.640 0.00 0.00 +0.000 C ATOM 33 C LIG 1 5.138 -1.265 1.920 0.00 0.00 +0.001 C ATOM 34 C LIG 1 4.848 -0.832 0.484 0.00 0.00 +0.013 C ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 36 ATOM 35 C LIG 1 -2.070 -2.126 -3.008 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -1.983 -2.618 -1.569 0.00 0.00 +0.112 C ENDBRANCH 1 36 TORSDOF 5