REMARK Name = BDB017921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.625 -1.531 -0.349 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.842 -0.212 0.255 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.562 0.330 0.333 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.470 -0.630 -0.099 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.840 -0.426 -0.106 0.00 0.00 +0.019 A ATOM 6 C LIG 1 3.324 0.812 0.346 0.00 0.00 -0.015 A ATOM 7 C LIG 1 2.403 1.794 0.783 0.00 0.00 +0.045 A ATOM 8 C LIG 1 1.030 1.546 0.778 0.00 0.00 +0.132 A ATOM 9 F LIG 1 0.182 2.497 1.187 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.718 -1.821 -0.501 0.00 0.00 +0.250 C ATOM 11 O LIG 1 1.234 -2.848 -0.894 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.441 -0.303 1.674 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.053 -1.313 2.580 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.589 -1.369 3.870 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.508 -0.408 4.282 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.163 -0.475 5.871 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.893 0.610 3.417 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.360 0.665 2.126 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 1 19 ATOM 19 C LIG 1 -1.685 -2.522 -0.517 0.00 0.00 +0.148 C BRANCH 19 21 ATOM 20 C LIG 1 -3.722 -2.665 -2.109 0.00 0.00 +0.094 A ATOM 21 C LIG 1 -2.332 -2.529 -1.891 0.00 0.00 -0.005 A ATOM 22 C LIG 1 -1.500 -2.487 -3.030 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -2.025 -2.515 -4.324 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.397 -2.612 -4.510 0.00 0.00 +0.043 A ATOM 25 CL LIG 1 -4.043 -2.637 -6.103 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 -4.247 -2.699 -3.414 0.00 0.00 +0.047 A BRANCH 20 28 ATOM 27 C LIG 1 -5.163 -1.262 -0.144 0.00 0.00 +0.200 C ATOM 28 S LIG 1 -4.898 -2.897 -0.777 0.00 0.00 -0.006 S ATOM 29 O LIG 1 -4.252 -3.706 0.239 0.00 0.00 -0.170 OA ATOM 30 O LIG 1 -6.146 -3.343 -1.368 0.00 0.00 -0.170 OA ENDBRANCH 20 28 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 2 31 ATOM 31 O LIG 1 -1.753 0.508 -0.575 0.00 0.00 -0.347 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.246 1.076 -1.777 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 -2.353 1.900 -2.410 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -2.718 3.209 -1.731 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -1.972 3.232 -3.035 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 36 C LIG 1 -3.427 1.059 -3.060 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 O LIG 1 -4.596 1.808 -3.366 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 -4.360 2.433 -4.071 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 BRANCH 6 39 ATOM 39 C LIG 1 4.816 1.082 0.376 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 5.397 1.221 1.800 0.00 0.00 +0.026 C ATOM 41 C LIG 1 5.200 -0.056 2.635 0.00 0.00 +0.034 C ATOM 42 C LIG 1 5.909 0.055 3.979 0.00 0.00 +0.160 C ATOM 43 O LIG 1 7.294 0.336 3.794 0.00 0.00 -0.380 OA ATOM 44 C LIG 1 7.503 1.588 3.145 0.00 0.00 +0.160 C ATOM 45 C LIG 1 6.895 1.575 1.749 0.00 0.00 +0.034 C ENDBRANCH 39 40 BRANCH 39 46 ATOM 46 O LIG 1 5.054 2.291 -0.347 0.00 0.00 -0.387 OA ATOM 47 H LIG 1 4.589 2.215 -1.198 0.00 0.00 +0.210 HD ENDBRANCH 39 46 ENDBRANCH 6 39 TORSDOF 12