REMARK Name = BDB036610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.127 3.325 -2.106 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.283 4.123 -1.501 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.341 2.856 -0.297 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.837 1.542 -0.521 0.00 0.00 +0.078 A ATOM 5 C LIG 1 4.061 0.615 -1.232 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.814 1.046 -1.675 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.299 2.309 -1.463 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.022 2.264 -2.086 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.791 1.068 -2.633 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.917 0.306 -2.378 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.074 3.250 -0.760 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.747 4.993 0.703 0.00 0.00 +0.277 C ATOM 13 O LIG 1 5.205 3.683 0.392 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 6.116 1.219 0.009 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.590 2.077 0.297 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.631 0.009 0.329 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.960 -0.102 0.655 0.00 0.00 -0.264 N ATOM 18 H LIG 1 8.654 0.634 0.668 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 8.350 -1.349 0.968 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.227 -2.058 0.851 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.128 -1.265 0.462 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.198 -3.586 1.139 0.00 0.00 +0.040 C ATOM 23 C LIG 1 6.005 -4.211 1.814 0.00 0.00 +0.010 C ATOM 24 C LIG 1 6.280 -4.494 0.364 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.472 3.191 -2.593 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.111 4.422 -2.166 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.459 2.824 -3.993 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.138 1.894 -1.590 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.934 1.928 -0.205 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.394 0.882 0.606 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -3.119 -0.184 0.057 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -3.373 -0.174 -1.321 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -2.871 0.844 -2.144 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.644 -1.287 0.965 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -5.163 -1.112 1.209 0.00 0.00 +0.092 C ATOM 36 N LIG 1 -5.711 -2.297 1.875 0.00 0.00 -0.294 NA ATOM 37 C LIG 1 -5.626 -3.499 1.028 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -4.511 -3.458 -0.025 0.00 0.00 +0.016 C ATOM 39 C LIG 1 -3.284 -2.706 0.474 0.00 0.00 +0.010 C BRANCH 36 40 ATOM 40 C LIG 1 -7.098 -2.105 2.375 0.00 0.00 +0.198 C BRANCH 40 41 ATOM 41 C LIG 1 -7.371 -0.997 3.412 0.00 0.00 +0.402 C ATOM 42 F LIG 1 -8.624 -1.125 3.913 0.00 0.00 -0.169 F ATOM 43 F LIG 1 -6.513 -1.050 4.454 0.00 0.00 -0.169 F ATOM 44 F LIG 1 -7.289 0.237 2.864 0.00 0.00 -0.169 F ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 31 34 BRANCH 29 45 ATOM 45 O LIG 1 -1.233 2.955 0.379 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -2.096 3.769 1.180 0.00 0.00 +0.277 C ENDBRANCH 29 45 BRANCH 33 47 ATOM 47 O LIG 1 -3.228 0.829 -3.463 0.00 0.00 -0.493 OA ATOM 48 C LIG 1 -2.496 -0.162 -4.188 0.00 0.00 +0.277 C ENDBRANCH 33 47 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12