REMARK Name = BDB011118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.998 -0.912 -0.521 0.00 0.00 +0.242 C ATOM 2 N LIG 1 1.308 -2.109 -0.478 0.00 0.00 -0.249 N ATOM 3 C LIG 1 -0.154 -2.356 -0.636 0.00 0.00 +0.104 C ATOM 4 C LIG 1 -0.282 -3.879 -0.883 0.00 0.00 +0.063 C ATOM 5 C LIG 1 1.014 -4.376 -0.340 0.00 0.00 -0.005 A ATOM 6 C LIG 1 1.397 -5.682 -0.097 0.00 0.00 +0.008 A ATOM 7 C LIG 1 2.703 -5.900 0.329 0.00 0.00 +0.020 A ATOM 8 C LIG 1 3.550 -4.804 0.468 0.00 0.00 +0.113 A ATOM 9 N LIG 1 3.185 -3.525 0.222 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 1.921 -3.338 -0.166 0.00 0.00 +0.131 A ATOM 11 O LIG 1 3.190 -0.771 -0.224 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.234 0.316 -1.074 0.00 0.00 +0.162 C BRANCH 12 14 ATOM 13 C LIG 1 1.497 1.927 0.754 0.00 0.00 +0.230 C ATOM 14 N LIG 1 1.861 1.513 -0.514 0.00 0.00 -0.302 N ATOM 15 H LIG 1 2.853 1.599 -0.709 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 0.542 1.444 1.361 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 2.410 3.015 1.362 0.00 0.00 +0.137 C ATOM 18 C LIG 1 3.414 2.318 2.280 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 2.284 5.059 2.710 0.00 0.00 +0.101 C ATOM 20 N LIG 1 1.548 4.007 2.033 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 0.944 3.513 2.694 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 12 14 BRANCH 12 22 ATOM 22 C LIG 1 1.220 0.322 -2.621 0.00 0.00 +0.012 C ATOM 23 C LIG 1 0.246 1.383 -3.146 0.00 0.00 +0.009 C ATOM 24 C LIG 1 2.601 0.530 -3.251 0.00 0.00 +0.009 C ENDBRANCH 12 22 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 -0.958 -1.921 0.622 0.00 0.00 +0.127 C BRANCH 25 26 ATOM 26 N LIG 1 -2.371 -2.273 0.539 0.00 0.00 -0.313 N ATOM 27 H LIG 1 -2.654 -3.173 0.910 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -3.383 -1.656 -0.139 0.00 0.00 +0.220 C ATOM 29 O LIG 1 -4.444 -2.273 -0.258 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.183 -0.243 -0.694 0.00 0.00 +0.102 C ATOM 31 C LIG 1 -4.016 -0.050 -1.965 0.00 0.00 +0.022 C BRANCH 30 32 ATOM 32 C LIG 1 -3.532 0.826 0.330 0.00 0.00 -0.036 A ATOM 33 C LIG 1 -2.634 1.871 0.586 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -2.939 2.863 1.520 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.151 2.832 2.203 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.061 1.808 1.949 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.755 0.813 1.018 0.00 0.00 +0.004 A ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 9