REMARK Name = BDB033186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.872 -0.879 1.043 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.313 0.456 0.745 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.827 0.829 0.543 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.348 0.752 -0.917 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.006 1.453 -1.100 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.789 1.431 0.139 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.140 2.238 1.188 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.393 2.141 1.187 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.547 -0.435 1.394 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.961 -2.032 1.576 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.598 -1.841 1.783 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.915 -2.598 2.671 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.616 -3.503 3.371 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.932 -3.733 3.276 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.583 -2.976 2.372 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.657 -1.283 0.664 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.682 -1.799 -0.501 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.307 -1.992 -0.320 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.608 -2.840 -1.185 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.298 -3.518 -2.192 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.673 -3.340 -2.333 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.325 -3.999 -3.300 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.379 -2.488 -1.494 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.432 0.461 0.164 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -7.427 -0.916 0.406 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -8.004 -1.460 1.344 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -6.842 1.095 -1.038 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.926 1.421 -2.069 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -5.996 2.327 -0.711 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.413 1.591 2.372 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.198 1.288 1.103 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.181 1.871 -0.056 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.079 0.883 -0.840 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.398 1.453 -0.959 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.352 0.885 -0.059 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.601 -0.590 -0.415 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.285 -1.330 -0.699 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.080 -0.527 -0.223 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.425 -0.652 -1.631 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 7.124 -0.156 -2.470 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.901 -1.415 -1.662 0.00 0.00 +0.059 S ATOM 42 O LIG 1 9.402 -1.305 -3.014 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 8.759 -2.691 -0.995 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 9.893 -0.354 -0.637 0.00 0.00 +0.105 A ATOM 45 C LIG 1 10.314 0.882 -1.142 0.00 0.00 +0.030 A ATOM 46 C LIG 1 11.096 1.721 -0.345 0.00 0.00 +0.022 A ATOM 47 C LIG 1 11.458 1.317 0.942 0.00 0.00 +0.041 A ATOM 48 CL LIG 1 12.419 2.355 1.923 0.00 0.00 -0.084 Cl ATOM 49 C LIG 1 11.049 0.077 1.439 0.00 0.00 +0.022 A ATOM 50 C LIG 1 10.266 -0.767 0.647 0.00 0.00 +0.030 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11