REMARK Name = BDB023707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.391 0.059 -0.228 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -2.212 0.116 -1.599 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.021 -0.458 -2.238 0.00 0.00 +0.145 C ATOM 4 C LIG 1 -1.283 -0.371 -3.745 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -2.800 -0.354 -3.841 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -3.224 0.436 -2.603 0.00 0.00 +0.139 C ATOM 7 O LIG 1 -1.511 -0.414 0.501 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.206 0.336 -1.803 0.00 0.00 +0.158 C ATOM 9 N LIG 1 0.907 -0.018 -0.681 0.00 0.00 -0.286 N ATOM 10 H LIG 1 0.301 -0.330 0.080 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 1.773 1.101 -0.391 0.00 0.00 +0.227 C ATOM 12 C LIG 1 1.233 1.924 0.780 0.00 0.00 +0.086 C ATOM 13 O LIG 1 1.693 1.922 -1.582 0.00 0.00 -0.362 OA ATOM 14 N LIG 1 0.610 1.433 -2.385 0.00 0.00 -0.069 NA BRANCH 11 15 ATOM 15 C LIG 1 3.194 0.619 -0.129 0.00 0.00 +0.016 A ATOM 16 C LIG 1 3.445 -0.397 0.811 0.00 0.00 +0.010 A ATOM 17 C LIG 1 4.748 -0.833 1.074 0.00 0.00 +0.009 A ATOM 18 C LIG 1 5.837 -0.264 0.405 0.00 0.00 -0.010 A ATOM 19 C LIG 1 5.598 0.750 -0.529 0.00 0.00 +0.009 A ATOM 20 C LIG 1 4.295 1.186 -0.792 0.00 0.00 +0.010 A BRANCH 18 21 ATOM 21 C LIG 1 7.204 -0.704 0.681 0.00 0.00 +0.042 A ATOM 22 C LIG 1 8.303 0.010 1.142 0.00 0.00 +0.053 A ATOM 23 C LIG 1 8.343 1.451 1.510 0.00 0.00 +0.067 C ATOM 24 N LIG 1 9.472 -0.727 1.269 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 9.250 -1.971 0.911 0.00 0.00 +0.156 A ATOM 26 S LIG 1 7.658 -2.341 0.407 0.00 0.00 -0.075 S ENDBRANCH 18 21 ENDBRANCH 11 15 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 -3.300 -1.689 -3.764 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -3.041 -2.146 -4.584 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -3.695 0.631 0.352 0.00 0.00 +0.146 C BRANCH 29 34 ATOM 30 C LIG 1 -6.775 -3.459 0.237 0.00 0.00 +0.069 C ATOM 31 C LIG 1 -6.149 -2.119 0.222 0.00 0.00 +0.081 A ATOM 32 N LIG 1 -6.894 -1.029 0.004 0.00 0.00 -0.083 NA ATOM 33 O LIG 1 -6.020 0.040 0.046 0.00 0.00 -0.359 OA ATOM 34 C LIG 1 -4.759 -0.412 0.293 0.00 0.00 +0.150 A ATOM 35 C LIG 1 -4.791 -1.781 0.413 0.00 0.00 +0.071 A ENDBRANCH 29 34 BRANCH 29 36 ATOM 36 C LIG 1 -3.486 1.216 1.778 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -4.572 2.247 2.114 0.00 0.00 +0.008 C ATOM 38 C LIG 1 -3.413 0.178 2.905 0.00 0.00 +0.008 C ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 7