REMARK Name = BDB011729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.346 -0.403 -0.517 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.015 0.214 -0.934 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.086 1.443 -1.024 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.031 -0.658 -1.213 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.774 -2.031 -1.531 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.079 -2.908 -0.662 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.077 -4.252 -1.058 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.429 -4.729 -2.267 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.106 -3.869 -3.115 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.453 -2.510 0.614 0.00 0.00 -0.268 N ATOM 11 C LIG 1 0.318 -3.362 1.726 0.00 0.00 +0.217 C ATOM 12 O LIG 1 -0.325 -4.414 1.727 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 0.992 -2.924 3.008 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -1.277 -2.534 -2.750 0.00 0.00 +0.025 A ATOM 15 C LIG 1 1.079 -1.193 0.761 0.00 0.00 +0.145 C ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 3.635 0.509 -0.179 0.00 0.00 +0.230 C ATOM 17 N LIG 1 2.281 0.707 -0.294 0.00 0.00 -0.301 N ATOM 18 H LIG 1 1.899 1.639 -0.434 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 4.115 -0.623 -0.100 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 4.494 1.794 -0.050 0.00 0.00 +0.137 C ATOM 21 C LIG 1 4.218 2.783 -1.180 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 6.733 2.221 0.803 0.00 0.00 +0.101 C ATOM 23 N LIG 1 5.923 1.412 -0.095 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 5.992 0.426 0.183 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 4 25 ATOM 25 C LIG 1 -2.336 -0.072 -1.559 0.00 0.00 +0.149 C BRANCH 25 26 ATOM 26 C LIG 1 -3.066 0.540 -0.360 0.00 0.00 -0.019 A ATOM 27 C LIG 1 -3.266 1.963 -0.254 0.00 0.00 -0.013 A ATOM 28 C LIG 1 -3.964 2.475 0.872 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -4.191 3.854 1.015 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.739 4.761 0.062 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -3.049 4.295 -1.044 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -4.437 1.609 1.859 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.250 0.236 1.753 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -2.818 2.924 -1.197 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -3.589 -0.316 0.649 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -3.442 -1.816 0.624 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 5