REMARK Name = BDB033246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.823 1.822 0.661 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.525 2.280 0.251 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.282 0.881 -0.366 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.361 0.909 -1.750 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.838 1.295 -1.601 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.561 0.358 -0.716 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.923 0.247 0.621 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.453 -0.139 0.512 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.822 0.770 -0.339 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.454 1.153 2.343 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.165 1.573 2.016 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.240 1.809 2.977 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.607 1.577 4.251 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -2.803 1.138 4.669 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -3.699 0.920 3.682 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.447 0.936 1.425 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.357 1.754 0.263 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.229 2.019 1.059 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.971 3.352 1.418 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.827 4.380 1.002 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.941 4.086 0.226 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.746 5.081 -0.178 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.213 2.782 -0.157 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -8.462 -1.927 -1.355 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -7.448 -1.879 -0.203 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -7.330 -0.532 0.390 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -6.596 0.416 -0.319 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -6.234 0.278 -1.483 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -8.116 -0.282 1.610 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -7.277 -0.370 2.886 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -9.322 -1.242 1.710 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -9.008 -2.640 1.591 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -7.795 -2.928 0.873 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.968 0.809 -0.541 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.874 0.618 -1.782 0.00 0.00 +0.132 C ATOM 36 O LIG 1 6.115 1.325 -1.591 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 7.095 0.562 -0.873 0.00 0.00 +0.180 C ATOM 38 C LIG 1 7.534 -0.657 -1.715 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.462 -1.054 -2.749 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.093 -0.866 -2.125 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 8.812 -0.401 -2.445 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 8.819 0.543 -2.834 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 10.228 -0.645 -1.572 0.00 0.00 +0.097 S ATOM 44 O LIG 1 10.149 0.086 -0.335 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 11.335 -0.509 -2.489 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 10.068 -2.274 -1.192 0.00 0.00 -0.167 NA ATOM 47 C LIG 1 10.866 -2.962 -0.120 0.00 0.00 +0.112 C ATOM 48 C LIG 1 10.814 -4.268 -0.915 0.00 0.00 +0.034 C ATOM 49 C LIG 1 10.355 -3.419 -2.111 0.00 0.00 +0.112 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9