REMARK Name = BDB061686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.102 -0.117 0.061 0.00 0.00 +0.197 C ATOM 2 C LIG 1 1.461 1.289 0.099 0.00 0.00 +0.237 C ATOM 3 O LIG 1 2.111 2.297 0.383 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.102 1.325 -0.094 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.253 0.634 -0.752 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.630 2.589 -0.157 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -2.096 2.386 0.262 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -2.929 0.997 -0.608 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -2.657 -0.353 0.600 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -2.813 -1.711 -0.057 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -1.677 -2.463 -0.438 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -1.800 -3.709 -1.068 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.058 -4.226 -1.343 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.193 -3.506 -0.975 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -0.300 -2.046 -0.117 0.00 0.00 +0.340 C ATOM 16 O LIG 1 0.290 -2.414 0.880 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 0.168 -1.251 -1.108 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -4.096 -2.256 -0.330 0.00 0.00 -0.013 A ATOM 19 C LIG 1 1.592 -0.985 -1.105 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 -5.347 -1.579 0.046 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -5.854 -1.682 1.349 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -7.042 -1.041 1.704 0.00 0.00 +0.138 A ATOM 23 F LIG 1 -7.482 -1.199 2.960 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -7.752 -0.288 0.769 0.00 0.00 +0.094 A ATOM 25 C LIG 1 -7.268 -0.200 -0.542 0.00 0.00 +0.018 A ATOM 26 C LIG 1 -6.076 -0.840 -0.898 0.00 0.00 +0.009 A BRANCH 24 27 ATOM 27 C LIG 1 -9.011 0.411 1.091 0.00 0.00 +0.340 C ATOM 28 O LIG 1 -9.820 0.809 0.272 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 O LIG 1 -9.184 0.636 2.402 0.00 0.00 -0.477 OA ATOM 30 H LIG 1 -10.045 1.098 2.465 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 18 20 BRANCH 6 31 ATOM 31 C LIG 1 -0.534 3.149 -1.599 0.00 0.00 +0.236 C ATOM 32 N LIG 1 -0.898 4.478 -1.824 0.00 0.00 -0.306 N ATOM 33 C LIG 1 -0.780 4.970 -3.187 0.00 0.00 +0.131 C ATOM 34 C LIG 1 -0.902 5.500 -0.788 0.00 0.00 +0.131 C ATOM 35 O LIG 1 -0.186 2.408 -2.527 0.00 0.00 -0.274 OA ENDBRANCH 6 31 BRANCH 1 37 ATOM 36 C LIG 1 4.452 -0.894 0.263 0.00 0.00 +0.234 C ATOM 37 N LIG 1 3.552 0.115 -0.012 0.00 0.00 -0.300 N ATOM 38 H LIG 1 3.835 1.058 0.248 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 4.118 -2.072 0.365 0.00 0.00 -0.274 OA BRANCH 36 43 ATOM 40 C LIG 1 7.243 -1.870 3.593 0.00 0.00 +0.109 C ATOM 41 C LIG 1 6.460 -1.000 2.646 0.00 0.00 +0.213 C ATOM 42 N LIG 1 6.675 -1.194 1.304 0.00 0.00 -0.290 N ATOM 43 C LIG 1 5.921 -0.428 0.316 0.00 0.00 +0.162 C ATOM 44 C LIG 1 6.601 -0.743 -1.024 0.00 0.00 +0.033 C ATOM 45 C LIG 1 7.968 -1.291 -0.630 0.00 0.00 +0.021 C ATOM 46 C LIG 1 7.696 -2.010 0.680 0.00 0.00 +0.108 C ATOM 47 O LIG 1 5.683 -0.141 3.065 0.00 0.00 -0.276 OA ENDBRANCH 36 43 ENDBRANCH 1 37 TORSDOF 6