REMARK Name = BDB041403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.067 1.610 0.271 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.865 2.199 1.546 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.049 1.672 2.465 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.074 2.423 3.689 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.787 3.491 3.679 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.795 0.528 2.096 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.658 -0.072 0.832 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.629 3.608 2.207 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.266 0.486 -0.051 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.050 2.132 -0.768 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -4.566 -0.576 -1.783 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -5.377 -0.917 -0.642 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -6.159 0.136 -0.265 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -5.643 1.357 0.175 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -6.454 2.390 0.542 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -7.776 2.168 0.474 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -8.374 0.991 0.084 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -4.150 1.564 0.352 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -3.351 1.443 -0.880 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -7.539 -0.054 -0.288 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -3.228 0.048 -1.335 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -3.620 -2.975 -1.822 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.350 -1.875 -2.583 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -8.529 3.232 0.846 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -7.820 3.869 1.048 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 1.513 -1.306 0.515 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 3.023 -1.024 0.563 0.00 0.00 -0.031 A ATOM 28 C LIG 1 3.930 -1.878 1.238 0.00 0.00 -0.023 A ATOM 29 C LIG 1 3.482 -3.109 1.972 0.00 0.00 +0.046 C ATOM 30 C LIG 1 5.276 -1.511 1.228 0.00 0.00 +0.072 A ATOM 31 N LIG 1 6.373 -2.179 1.823 0.00 0.00 -0.262 N ATOM 32 H LIG 1 6.179 -2.537 2.754 0.00 0.00 +0.168 HD ATOM 33 N LIG 1 7.514 -1.318 1.681 0.00 0.00 -0.160 NA ATOM 34 H LIG 1 7.674 -0.822 2.564 0.00 0.00 +0.168 HD ATOM 35 N LIG 1 7.156 -0.356 0.672 0.00 0.00 -0.249 N ATOM 36 C LIG 1 7.864 0.907 0.579 0.00 0.00 +0.151 C ATOM 37 C LIG 1 5.766 -0.406 0.510 0.00 0.00 +0.110 A ATOM 38 C LIG 1 4.893 0.392 -0.197 0.00 0.00 +0.154 A ATOM 39 C LIG 1 3.525 0.110 -0.130 0.00 0.00 +0.052 A BRANCH 38 40 ATOM 40 O LIG 1 5.319 1.472 -0.910 0.00 0.00 -0.404 OA BRANCH 40 41 ATOM 41 C LIG 1 5.431 1.144 -2.292 0.00 0.00 +0.575 C ATOM 42 F LIG 1 5.888 2.235 -2.950 0.00 0.00 -0.133 F ATOM 43 F LIG 1 6.303 0.137 -2.501 0.00 0.00 -0.133 F ATOM 44 F LIG 1 4.228 0.819 -2.822 0.00 0.00 -0.133 F ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 26 27 BRANCH 26 45 ATOM 45 C LIG 1 1.119 -2.159 -0.711 0.00 0.00 +0.133 C BRANCH 45 46 ATOM 46 C LIG 1 1.788 -1.799 -2.010 0.00 0.00 +0.306 C ATOM 47 O LIG 1 2.590 -2.494 -2.613 0.00 0.00 -0.251 OA BRANCH 46 48 ATOM 48 O LIG 1 1.402 -0.617 -2.519 0.00 0.00 -0.481 OA ATOM 49 H LIG 1 1.962 -0.517 -3.321 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 26 45 ENDBRANCH 7 26 TORSDOF 11