REMARK Name = BDB042138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.828 0.395 0.775 0.00 0.00 -0.222 N ATOM 2 C LIG 1 4.997 0.087 -0.266 0.00 0.00 +0.255 C ATOM 3 O LIG 1 5.194 -0.668 -1.198 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.762 0.839 -0.058 0.00 0.00 +0.050 A ATOM 5 C LIG 1 3.913 1.573 1.103 0.00 0.00 +0.049 A ATOM 6 C LIG 1 2.917 2.398 1.583 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.729 2.463 0.846 0.00 0.00 +0.006 A ATOM 8 C LIG 1 1.560 1.711 -0.344 0.00 0.00 -0.033 A ATOM 9 C LIG 1 2.602 0.884 -0.805 0.00 0.00 +0.018 A ATOM 10 C LIG 1 5.247 1.294 1.629 0.00 0.00 +0.254 C ATOM 11 O LIG 1 5.711 1.816 2.624 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 8.791 -2.744 -1.843 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.350 -1.944 -1.022 0.00 0.00 +0.219 C ATOM 14 N LIG 1 7.845 -2.379 0.176 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.773 -3.384 0.261 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.099 -1.659 1.076 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.381 -2.234 1.893 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 7.169 -0.137 0.968 0.00 0.00 +0.171 C ATOM 19 C LIG 1 8.214 0.361 -0.028 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.286 -0.463 -1.300 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 C LIG 1 0.262 1.797 -1.126 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -0.412 0.499 -1.260 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -0.860 -0.028 0.046 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.034 -1.026 -0.074 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.266 -0.459 -0.679 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.921 0.691 -1.550 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.535 0.560 -2.217 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.295 -0.099 0.341 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 -4.774 -1.291 1.168 0.00 0.00 -0.008 A ATOM 30 C LIG 1 -5.091 -1.122 2.515 0.00 0.00 +0.116 A ATOM 31 N LIG 1 -5.529 -2.110 3.329 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 -5.680 -3.330 2.772 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -5.411 -3.608 1.442 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -4.955 -2.572 0.632 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.512 0.626 -0.250 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.918 1.863 0.278 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -7.031 2.529 -0.241 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.754 1.966 -1.291 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.368 0.738 -1.823 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.256 0.071 -1.306 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 6