REMARK Name = BDB060197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.132 0.722 0.510 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.798 0.548 0.854 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -0.229 0.072 2.146 0.00 0.00 +0.058 C ATOM 4 C LIG 1 1.228 0.503 1.953 0.00 0.00 +0.111 C ATOM 5 N LIG 1 1.520 0.447 0.492 0.00 0.00 -0.314 N ATOM 6 C LIG 1 0.246 0.759 -0.060 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -0.062 1.176 -1.347 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -1.400 1.370 -1.708 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -2.430 1.145 -0.787 0.00 0.00 +0.025 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.707 1.207 -0.003 0.00 0.00 +0.192 C BRANCH 10 11 ATOM 11 C LIG 1 3.148 0.768 -1.403 0.00 0.00 -0.015 A ATOM 12 C LIG 1 2.928 -0.542 -1.876 0.00 0.00 +0.051 A ATOM 13 C LIG 1 3.390 -0.938 -3.132 0.00 0.00 +0.120 A ATOM 14 C LIG 1 4.090 -0.024 -3.920 0.00 0.00 +0.045 A ATOM 15 C LIG 1 4.324 1.274 -3.467 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.857 1.669 -2.214 0.00 0.00 +0.006 A BRANCH 13 17 ATOM 17 O LIG 1 3.233 -2.178 -3.689 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 2.449 -3.115 -2.956 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 10 11 BRANCH 10 19 ATOM 19 C LIG 1 3.942 1.019 0.928 0.00 0.00 +0.257 C ATOM 20 N LIG 1 4.200 -0.318 1.292 0.00 0.00 -0.184 N ATOM 21 H LIG 1 3.569 -1.049 0.974 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 4.672 1.950 1.248 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 5.539 -0.852 2.109 0.00 0.00 +0.078 S ATOM 24 O LIG 1 5.577 -0.125 3.359 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 5.449 -2.297 2.080 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 6.881 -0.397 1.045 0.00 0.00 +0.150 A ATOM 27 C LIG 1 8.052 0.168 1.546 0.00 0.00 +0.147 A ATOM 28 C LIG 1 9.071 0.540 0.659 0.00 0.00 +0.051 A ATOM 29 C LIG 1 8.915 0.380 -0.727 0.00 0.00 -0.047 A ATOM 30 C LIG 1 10.024 0.768 -1.659 0.00 0.00 +0.044 C ATOM 31 C LIG 1 7.743 -0.204 -1.217 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.733 -0.597 -0.337 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 8.260 0.248 2.894 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 8.494 1.589 3.332 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 5 10 BRANCH 1 35 ATOM 35 N LIG 1 -3.154 0.532 1.504 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 -3.567 1.896 2.440 0.00 0.00 +0.075 S ATOM 37 O LIG 1 -4.511 1.469 3.454 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 -2.366 2.618 2.809 0.00 0.00 -0.150 OA BRANCH 36 42 ATOM 39 C LIG 1 -5.877 4.575 -0.466 0.00 0.00 +0.120 A ATOM 40 C LIG 1 -6.539 3.570 0.247 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -5.844 2.749 1.138 0.00 0.00 +0.032 A ATOM 42 C LIG 1 -4.468 2.925 1.296 0.00 0.00 +0.109 A ATOM 43 C LIG 1 -3.800 3.943 0.609 0.00 0.00 +0.032 A ATOM 44 C LIG 1 -4.505 4.763 -0.278 0.00 0.00 +0.047 A BRANCH 39 46 ATOM 45 C LIG 1 -6.069 6.368 -2.016 0.00 0.00 +0.277 C ATOM 46 O LIG 1 -6.680 5.301 -1.302 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 36 42 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -4.244 -0.419 1.194 0.00 0.00 +0.228 C BRANCH 47 48 ATOM 48 C LIG 1 -3.802 -1.875 1.095 0.00 0.00 +0.251 C ATOM 49 N LIG 1 -4.849 -2.762 0.767 0.00 0.00 -0.184 N ATOM 50 H LIG 1 -5.799 -2.436 0.634 0.00 0.00 +0.177 HD ATOM 51 O LIG 1 -2.657 -2.260 1.278 0.00 0.00 -0.272 OA BRANCH 49 52 ATOM 52 S LIG 1 -4.597 -4.394 0.533 0.00 0.00 +0.074 S ATOM 53 O LIG 1 -3.846 -4.574 -0.689 0.00 0.00 -0.150 OA ATOM 54 O LIG 1 -4.216 -4.999 1.790 0.00 0.00 -0.150 OA BRANCH 52 55 ATOM 55 C LIG 1 -6.270 -4.911 0.194 0.00 0.00 +0.109 A ATOM 56 C LIG 1 -7.088 -5.343 1.246 0.00 0.00 +0.032 A ATOM 57 C LIG 1 -8.402 -5.731 0.980 0.00 0.00 +0.047 A ATOM 58 C LIG 1 -8.878 -5.686 -0.329 0.00 0.00 +0.117 A ATOM 59 C LIG 1 -8.062 -5.269 -1.378 0.00 0.00 +0.047 A ATOM 60 C LIG 1 -6.747 -4.885 -1.121 0.00 0.00 +0.032 A BRANCH 58 61 ATOM 61 O LIG 1 -10.156 -6.046 -0.632 0.00 0.00 -0.507 OA ATOM 62 H LIG 1 -10.575 -6.419 0.164 0.00 0.00 +0.292 HD ENDBRANCH 58 61 ENDBRANCH 52 55 ENDBRANCH 49 52 ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 1 35 TORSDOF 16