REMARK Name = BDB035155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.056 1.828 -0.864 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -0.232 1.836 0.573 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -1.585 1.149 0.863 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -1.593 -0.273 0.496 0.00 0.00 -0.292 NA ATOM 5 C LIG 1 -0.615 -0.616 -0.544 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -0.197 0.530 -1.501 0.00 0.00 +0.100 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.920 -0.885 0.327 0.00 0.00 +0.101 C ATOM 8 C LIG 1 -3.772 -0.823 1.626 0.00 0.00 +0.166 C ATOM 9 N LIG 1 -5.151 -1.319 1.447 0.00 0.00 -0.267 NA ATOM 10 C LIG 1 -5.707 -1.062 0.321 0.00 0.00 +0.120 C ATOM 11 C LIG 1 -5.060 -0.373 -0.825 0.00 0.00 +0.041 C ATOM 12 C LIG 1 -3.721 -0.327 -0.825 0.00 0.00 -0.003 C BRANCH 10 13 ATOM 13 N LIG 1 -7.008 -1.433 0.044 0.00 0.00 -0.270 N ATOM 14 H LIG 1 -7.351 -1.219 -0.883 0.00 0.00 +0.156 HD ATOM 15 C LIG 1 -7.910 -2.046 0.899 0.00 0.00 +0.227 C ATOM 16 O LIG 1 -7.751 -2.321 2.078 0.00 0.00 -0.275 OA BRANCH 15 17 ATOM 17 C LIG 1 -9.214 -2.402 0.286 0.00 0.00 +0.150 C ATOM 18 C LIG 1 -9.807 -1.663 -0.849 0.00 0.00 +0.261 C ATOM 19 F LIG 1 -10.499 -2.338 -1.826 0.00 0.00 -0.205 F ATOM 20 F LIG 1 -9.098 -0.660 -1.473 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -10.395 -1.461 0.489 0.00 0.00 +0.095 C ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 C LIG 1 1.294 2.490 -1.261 0.00 0.00 +0.121 C BRANCH 22 32 ATOM 23 C LIG 1 7.246 0.223 -0.006 0.00 0.00 +0.077 C ATOM 24 C LIG 1 7.054 1.178 -1.184 0.00 0.00 +0.217 C ATOM 25 O LIG 1 7.964 1.726 -1.796 0.00 0.00 -0.275 OA ATOM 26 N LIG 1 5.753 1.352 -1.572 0.00 0.00 -0.307 N ATOM 27 H LIG 1 5.612 1.933 -2.388 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 4.689 0.576 -0.988 0.00 0.00 +0.121 C ATOM 29 C LIG 1 4.755 0.585 0.559 0.00 0.00 +0.130 C ATOM 30 N LIG 1 4.094 1.752 1.182 0.00 0.00 -0.286 NA ATOM 31 C LIG 1 3.108 2.275 0.541 0.00 0.00 +0.110 C ATOM 32 C LIG 1 2.578 1.871 -0.785 0.00 0.00 -0.018 C ATOM 33 C LIG 1 3.396 1.102 -1.521 0.00 0.00 +0.003 C ATOM 34 C LIG 1 6.211 0.552 1.081 0.00 0.00 +0.041 C BRANCH 23 36 ATOM 35 C LIG 1 9.002 -0.710 1.610 0.00 0.00 +0.004 C ATOM 36 C LIG 1 8.694 0.294 0.509 0.00 0.00 +0.009 C ENDBRANCH 23 36 ENDBRANCH 22 32 ENDBRANCH 1 22 TORSDOF 6