REMARK Name = BDB041522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.549 -2.372 -1.396 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.250 -2.273 -2.660 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.319 -3.668 -0.792 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -0.810 -1.118 1.052 0.00 0.00 +0.147 A ATOM 5 C LIG 1 -1.385 -1.363 -0.198 0.00 0.00 +0.150 A ATOM 6 C LIG 1 -2.637 -0.823 -0.539 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -3.371 -0.022 0.354 0.00 0.00 -0.039 A ATOM 8 C LIG 1 -2.768 0.215 1.603 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -1.517 -0.318 1.950 0.00 0.00 +0.048 A BRANCH 7 10 ATOM 10 C LIG 1 -4.793 0.606 -0.041 0.00 0.00 -0.006 C ATOM 11 C LIG 1 -5.898 0.637 1.085 0.00 0.00 +0.022 C ATOM 12 C LIG 1 -6.873 0.125 0.060 0.00 0.00 +0.019 C ATOM 13 C LIG 1 -7.955 1.032 -0.441 0.00 0.00 +0.169 C ATOM 14 O LIG 1 -8.972 0.116 0.061 0.00 0.00 -0.379 OA ATOM 15 C LIG 1 -7.945 -0.835 0.466 0.00 0.00 +0.169 C ATOM 16 C LIG 1 -5.776 -0.312 -0.867 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -4.567 1.977 -0.694 0.00 0.00 +0.016 C ENDBRANCH 7 10 BRANCH 4 19 ATOM 18 C LIG 1 0.917 -1.572 2.636 0.00 0.00 +0.277 C ATOM 19 O LIG 1 0.425 -1.650 1.304 0.00 0.00 -0.493 OA ENDBRANCH 4 19 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 N LIG 1 0.929 -1.656 -1.577 0.00 0.00 -0.180 N ATOM 21 H LIG 1 1.704 -2.181 -1.175 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 1.151 -0.310 -1.889 0.00 0.00 +0.281 C ATOM 23 O LIG 1 0.278 0.485 -2.197 0.00 0.00 -0.267 OA BRANCH 22 24 ATOM 24 C LIG 1 2.594 0.074 -1.787 0.00 0.00 +0.131 A ATOM 25 N LIG 1 3.441 -0.897 -1.340 0.00 0.00 -0.208 NA ATOM 26 C LIG 1 4.743 -0.557 -1.226 0.00 0.00 +0.220 A ATOM 27 C LIG 1 5.248 0.702 -1.544 0.00 0.00 +0.035 A ATOM 28 C LIG 1 4.341 1.675 -1.989 0.00 0.00 +0.013 A ATOM 29 C LIG 1 2.993 1.360 -2.116 0.00 0.00 +0.033 A BRANCH 26 30 ATOM 30 O LIG 1 5.641 -1.500 -0.770 0.00 0.00 -0.479 OA ATOM 31 C LIG 1 5.046 -2.756 -0.454 0.00 0.00 +0.279 C ENDBRANCH 26 30 BRANCH 27 32 ATOM 32 C LIG 1 6.705 1.039 -1.375 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 N LIG 1 6.962 1.611 -0.061 0.00 0.00 -0.267 N ATOM 34 N LIG 1 6.840 2.943 0.130 0.00 0.00 -0.179 NA ATOM 35 C LIG 1 7.164 3.107 1.415 0.00 0.00 +0.134 A ATOM 36 C LIG 1 7.498 1.895 2.044 0.00 0.00 +0.041 A ATOM 37 C LIG 1 7.364 0.943 1.062 0.00 0.00 +0.108 A ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 8