REMARK Name = BDB033136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.609 -2.035 0.767 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.517 -2.312 1.661 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.708 -1.247 0.882 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.803 0.185 1.435 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.499 0.544 2.148 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.665 0.559 1.240 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.569 -0.469 0.188 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.736 -1.679 0.612 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.722 -1.542 -0.253 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.637 -2.681 -0.446 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.683 -2.932 0.542 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.755 -4.025 1.338 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.769 -4.873 1.120 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.715 -4.749 0.184 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.632 -3.635 -0.572 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.516 -1.546 -1.211 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.614 -0.359 -1.452 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.585 -1.153 -1.976 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.579 -1.487 -3.334 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.640 -1.083 -4.146 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.689 -0.348 -3.598 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.710 0.020 -4.381 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.695 0.009 -2.256 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.150 1.143 0.488 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.670 -0.050 -0.020 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.221 -0.905 0.674 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.466 2.233 -0.248 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -4.162 1.813 -0.920 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.388 2.981 -1.208 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -4.913 0.778 2.601 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.191 1.282 1.948 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 1.916 1.919 0.703 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.365 2.284 0.276 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.283 2.132 1.375 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.076 0.949 1.288 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.041 1.031 0.089 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.386 1.737 -1.110 0.00 0.00 +0.025 C ATOM 38 C LIG 1 3.866 1.656 -1.030 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.246 1.786 0.495 0.00 0.00 -0.189 NA ATOM 40 H LIG 1 7.109 2.761 0.774 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.709 1.495 -0.271 0.00 0.00 +0.030 S ATOM 42 O LIG 1 9.504 2.682 -0.042 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 8.422 1.016 -1.605 0.00 0.00 -0.158 OA BRANCH 41 44 ATOM 44 C LIG 1 9.361 0.156 0.737 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 C LIG 1 10.706 -0.188 0.169 0.00 0.00 +0.012 C ATOM 46 C LIG 1 10.863 -1.250 -0.889 0.00 0.00 +0.005 C ATOM 47 C LIG 1 11.325 -1.522 0.513 0.00 0.00 +0.005 C ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 12