REMARK Name = BDB060189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.492 0.042 0.165 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.531 0.296 -0.805 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -1.714 0.385 -2.282 0.00 0.00 +0.058 C ATOM 4 C LIG 1 -0.255 0.336 -2.749 0.00 0.00 +0.111 C ATOM 5 N LIG 1 0.596 0.747 -1.617 0.00 0.00 -0.314 N ATOM 6 C LIG 1 -0.188 0.547 -0.483 0.00 0.00 +0.036 A ATOM 7 C LIG 1 0.173 0.609 0.852 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -0.781 0.356 1.845 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -2.104 0.058 1.505 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -3.841 -0.245 -0.220 0.00 0.00 -0.194 N BRANCH 10 11 ATOM 11 S LIG 1 -4.942 1.042 -0.309 0.00 0.00 +0.075 S ATOM 12 O LIG 1 -4.331 2.146 -1.016 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -6.198 0.474 -0.773 0.00 0.00 -0.150 OA BRANCH 11 17 ATOM 14 C LIG 1 -5.576 2.358 4.027 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -4.589 2.959 3.238 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -4.391 2.561 1.915 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -5.179 1.538 1.382 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -6.191 0.952 2.148 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -6.381 1.358 3.475 0.00 0.00 +0.047 A BRANCH 14 21 ATOM 20 C LIG 1 -6.580 2.203 6.184 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -5.657 2.838 5.306 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 11 17 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -4.363 -1.586 0.115 0.00 0.00 +0.228 C BRANCH 22 23 ATOM 23 C LIG 1 -4.711 -2.310 -1.179 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -5.957 -1.991 -1.740 0.00 0.00 -0.181 N ATOM 25 H LIG 1 -6.459 -1.151 -1.427 0.00 0.00 +0.176 HD ATOM 26 O LIG 1 -3.937 -3.083 -1.727 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 S LIG 1 -6.485 -2.593 -3.208 0.00 0.00 +0.143 S ATOM 28 O LIG 1 -7.768 -1.938 -3.407 0.00 0.00 -0.147 OA ATOM 29 O LIG 1 -6.448 -4.041 -3.118 0.00 0.00 -0.147 OA BRANCH 27 30 ATOM 30 C LIG 1 -5.251 -1.948 -4.457 0.00 0.00 +0.538 C ATOM 31 F LIG 1 -5.036 -0.607 -4.283 0.00 0.00 -0.149 F ATOM 32 F LIG 1 -4.032 -2.550 -4.374 0.00 0.00 -0.149 F ATOM 33 F LIG 1 -5.685 -2.112 -5.742 0.00 0.00 -0.149 F ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 5 34 ATOM 34 C LIG 1 2.055 0.533 -1.729 0.00 0.00 +0.192 C BRANCH 34 35 ATOM 35 C LIG 1 2.516 -0.867 -1.318 0.00 0.00 -0.015 A ATOM 36 C LIG 1 2.496 -1.912 -2.265 0.00 0.00 +0.051 A ATOM 37 C LIG 1 2.925 -3.199 -1.930 0.00 0.00 +0.120 A ATOM 38 C LIG 1 3.381 -3.451 -0.636 0.00 0.00 +0.045 A ATOM 39 C LIG 1 3.400 -2.437 0.317 0.00 0.00 +0.004 A ATOM 40 C LIG 1 2.975 -1.154 -0.023 0.00 0.00 +0.006 A BRANCH 37 41 ATOM 41 O LIG 1 2.951 -4.280 -2.768 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 2.342 -4.127 -4.044 0.00 0.00 +0.277 C ENDBRANCH 37 41 ENDBRANCH 34 35 BRANCH 34 43 ATOM 43 C LIG 1 2.931 1.670 -1.127 0.00 0.00 +0.257 C ATOM 44 N LIG 1 4.127 1.905 -1.840 0.00 0.00 -0.184 N ATOM 45 H LIG 1 4.429 1.279 -2.579 0.00 0.00 +0.177 HD ATOM 46 O LIG 1 2.669 2.286 -0.102 0.00 0.00 -0.272 OA BRANCH 44 47 ATOM 47 S LIG 1 5.358 2.893 -1.326 0.00 0.00 +0.078 S ATOM 48 O LIG 1 6.461 2.670 -2.238 0.00 0.00 -0.150 OA ATOM 49 O LIG 1 4.823 4.225 -1.146 0.00 0.00 -0.150 OA BRANCH 47 50 ATOM 50 C LIG 1 5.822 2.231 0.252 0.00 0.00 +0.150 A ATOM 51 C LIG 1 6.222 0.894 0.369 0.00 0.00 +0.147 A ATOM 52 C LIG 1 6.596 0.419 1.632 0.00 0.00 +0.051 A ATOM 53 C LIG 1 6.598 1.264 2.754 0.00 0.00 -0.047 A ATOM 54 C LIG 1 6.978 0.727 4.103 0.00 0.00 +0.044 C ATOM 55 C LIG 1 6.187 2.593 2.615 0.00 0.00 +0.005 A ATOM 56 C LIG 1 5.803 3.079 1.366 0.00 0.00 +0.033 A BRANCH 51 57 ATOM 57 O LIG 1 6.173 0.110 -0.753 0.00 0.00 -0.493 OA ATOM 58 C LIG 1 6.966 -1.074 -0.746 0.00 0.00 +0.277 C ENDBRANCH 51 57 ENDBRANCH 47 50 ENDBRANCH 44 47 ENDBRANCH 34 43 ENDBRANCH 5 34 TORSDOF 15