REMARK Name = BDB012132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.376 2.453 0.020 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -1.608 1.264 -0.657 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -2.722 1.050 -1.639 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -0.661 0.227 -0.293 0.00 0.00 +0.052 A ATOM 5 C LIG 1 0.282 0.680 0.628 0.00 0.00 +0.009 A ATOM 6 S LIG 1 -0.066 2.284 1.107 0.00 0.00 -0.077 S ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.472 -0.067 1.196 0.00 0.00 +0.045 C ATOM 8 C LIG 1 2.464 -0.539 0.122 0.00 0.00 +0.119 C ATOM 9 N LIG 1 3.710 -0.731 0.840 0.00 0.00 -0.267 N ATOM 10 C LIG 1 4.771 -1.411 0.303 0.00 0.00 +0.403 C ATOM 11 O LIG 1 4.766 -1.888 -0.824 0.00 0.00 -0.226 OA ATOM 12 C LIG 1 3.659 -0.156 2.168 0.00 0.00 +0.112 C ATOM 13 C LIG 1 2.403 0.704 2.147 0.00 0.00 +0.029 C BRANCH 10 14 ATOM 14 O LIG 1 5.806 -1.487 1.178 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 7.037 -2.164 0.819 0.00 0.00 +0.107 C ATOM 16 C LIG 1 6.799 -3.655 0.553 0.00 0.00 +0.055 C ATOM 17 C LIG 1 7.730 -1.474 -0.362 0.00 0.00 +0.055 C ATOM 18 C LIG 1 7.932 -2.025 2.060 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 5 7 BRANCH 4 19 ATOM 19 C LIG 1 -0.683 -1.121 -0.866 0.00 0.00 +0.245 C ATOM 20 N LIG 1 -0.657 -2.126 0.070 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -0.831 -1.885 1.039 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -0.765 -1.318 -2.073 0.00 0.00 -0.270 OA BRANCH 20 23 ATOM 23 C LIG 1 -0.846 -3.513 -0.290 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 C LIG 1 -2.305 -3.854 -0.208 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -2.840 -3.956 1.191 0.00 0.00 +0.254 A ATOM 26 O LIG 1 -2.139 -3.720 2.172 0.00 0.00 -0.268 OA ATOM 27 N LIG 1 -4.158 -4.310 1.323 0.00 0.00 -0.326 N ATOM 28 H LIG 1 -4.498 -4.372 2.275 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -5.007 -4.548 0.272 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -6.422 -4.908 0.604 0.00 0.00 +0.063 C ATOM 31 C LIG 1 -4.538 -4.444 -0.980 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -3.147 -4.093 -1.238 0.00 0.00 -0.039 A ATOM 33 C LIG 1 -2.788 -4.024 -2.698 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 19 BRANCH 1 34 ATOM 34 N LIG 1 -2.082 3.627 -0.143 0.00 0.00 -0.321 N BRANCH 34 35 ATOM 35 C LIG 1 -1.811 4.361 -1.415 0.00 0.00 +0.078 C ATOM 36 C LIG 1 -3.096 4.888 -2.064 0.00 0.00 +0.050 C ATOM 37 C LIG 1 -3.405 6.344 -1.759 0.00 0.00 +0.161 C ATOM 38 O LIG 1 -2.251 7.162 -1.919 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 -1.220 6.810 -1.002 0.00 0.00 +0.161 C ATOM 40 C LIG 1 -0.703 5.412 -1.289 0.00 0.00 +0.050 C ENDBRANCH 34 35 BRANCH 34 42 ATOM 41 C LIG 1 -3.414 3.611 1.942 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -2.453 4.394 1.054 0.00 0.00 +0.102 C ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 9