REMARK Name = BDB025167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.964 -0.330 0.364 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.959 0.257 -0.425 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.404 1.243 -1.432 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.141 0.562 -2.598 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.286 2.115 -2.026 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.262 2.466 -0.968 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.686 1.176 -0.460 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.308 1.019 -0.207 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.299 1.919 -0.360 0.00 0.00 -0.230 NA ATOM 10 C LIG 1 -0.826 1.347 0.052 0.00 0.00 +0.140 A ATOM 11 N LIG 1 -0.581 0.013 0.368 0.00 0.00 -0.323 N ATOM 12 C LIG 1 0.804 -0.179 0.262 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.642 -1.275 0.509 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.013 -1.113 0.271 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.553 0.094 -0.191 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.165 -0.184 0.151 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.435 -1.120 0.730 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.746 -1.340 -0.035 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.699 -2.342 0.642 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.012 -3.382 1.530 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.061 -2.750 2.565 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.626 -1.315 2.236 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -2.313 -4.425 0.666 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.124 -4.415 0.390 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.153 -5.370 0.188 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.081 -5.279 0.476 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.523 -1.571 2.280 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.503 -1.026 1.444 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.084 2.195 0.067 0.00 0.00 +0.226 C BRANCH 29 30 ATOM 30 C LIG 1 -3.077 2.070 -1.085 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -2.845 1.208 -2.174 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -3.734 1.137 -3.251 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.856 1.957 -3.286 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.072 2.868 -2.259 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.182 2.938 -1.183 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 S LIG 1 -2.786 2.395 1.715 0.00 0.00 -0.020 S ATOM 37 O LIG 1 -3.158 3.792 1.887 0.00 0.00 -0.174 OA ATOM 38 O LIG 1 -1.920 1.777 2.705 0.00 0.00 -0.174 OA ATOM 39 C LIG 1 -4.318 1.497 1.790 0.00 0.00 +0.195 C ENDBRANCH 29 36 ENDBRANCH 10 29 TORSDOF 7