REMARK Name = BDB026515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.890 0.194 0.916 0.00 0.00 -0.288 N ATOM 2 C LIG 1 1.405 1.030 -0.100 0.00 0.00 +0.070 A ATOM 3 C LIG 1 0.307 0.394 -0.692 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -0.396 0.972 -1.726 0.00 0.00 +0.066 A ATOM 5 C LIG 1 0.039 2.224 -2.155 0.00 0.00 +0.125 A ATOM 6 C LIG 1 1.141 2.871 -1.570 0.00 0.00 +0.040 A ATOM 7 F LIG 1 -0.613 2.834 -3.155 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.127 -0.836 -0.045 0.00 0.00 -0.289 N ATOM 9 C LIG 1 1.843 2.269 -0.521 0.00 0.00 +0.031 A ATOM 10 C LIG 1 1.106 -0.975 0.960 0.00 0.00 +0.331 A ATOM 11 O LIG 1 1.237 -1.922 1.719 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 3.026 0.451 1.763 0.00 0.00 +0.162 C BRANCH 12 16 ATOM 13 C LIG 1 6.800 -0.215 -0.211 0.00 0.00 +0.088 A ATOM 14 C LIG 1 5.887 -1.265 -0.096 0.00 0.00 +0.027 A ATOM 15 C LIG 1 4.670 -1.047 0.550 0.00 0.00 +0.007 A ATOM 16 C LIG 1 4.348 0.219 1.066 0.00 0.00 -0.027 A ATOM 17 C LIG 1 5.277 1.264 0.934 0.00 0.00 +0.007 A ATOM 18 C LIG 1 6.498 1.052 0.291 0.00 0.00 +0.027 A BRANCH 13 20 ATOM 19 C LIG 1 9.382 -1.149 0.237 0.00 0.00 +0.200 C ATOM 20 S LIG 1 8.345 -0.489 -1.042 0.00 0.00 -0.006 S ATOM 21 O LIG 1 8.875 0.806 -1.424 0.00 0.00 -0.170 OA ATOM 22 O LIG 1 8.131 -1.526 -2.033 0.00 0.00 -0.170 OA ENDBRANCH 13 20 ENDBRANCH 12 16 ENDBRANCH 1 12 BRANCH 8 23 ATOM 23 C LIG 1 -0.905 -1.807 -0.316 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 C LIG 1 -2.028 -1.814 0.736 0.00 0.00 +0.148 C BRANCH 24 25 ATOM 25 O LIG 1 -2.787 -3.030 0.651 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -2.187 -3.755 0.903 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -2.967 -0.584 0.657 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -3.514 -0.251 -0.677 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.234 1.040 -0.649 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -5.620 0.990 -0.040 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -6.338 -0.219 0.025 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -7.632 -0.231 0.561 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.221 0.951 1.008 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.521 2.152 0.927 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.695 -1.510 -0.421 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -6.228 2.173 0.402 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.412 -1.278 -1.233 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 8