REMARK Name = BDB052020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.339 1.185 -0.401 0.00 0.00 +0.117 A ATOM 2 S LIG 1 1.728 2.603 -1.160 0.00 0.00 -0.068 S ATOM 3 C LIG 1 0.128 2.162 -0.707 0.00 0.00 +0.047 A ATOM 4 C LIG 1 0.166 0.971 0.005 0.00 0.00 +0.086 A ATOM 5 N LIG 1 1.429 0.425 0.172 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.993 3.002 -1.129 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -1.121 4.316 -0.666 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.215 5.096 -1.050 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.201 4.582 -1.898 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.075 3.273 -2.365 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.978 2.490 -1.982 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -4.213 5.452 -2.182 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.276 4.986 -2.995 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.837 4.638 -4.224 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -6.181 5.979 -3.138 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -5.898 3.932 -2.424 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -0.998 0.279 0.544 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -1.982 0.957 1.277 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -3.097 0.273 1.768 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -3.237 -1.097 1.522 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -2.238 -1.793 0.838 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -1.124 -1.105 0.348 0.00 0.00 +0.011 A BRANCH 20 23 ATOM 23 C LIG 1 -4.404 -1.844 2.047 0.00 0.00 +0.247 C ATOM 24 N LIG 1 -5.687 -1.362 1.790 0.00 0.00 -0.298 N ATOM 25 C LIG 1 -6.012 -0.394 0.737 0.00 0.00 +0.108 C ATOM 26 C LIG 1 -7.363 -0.689 0.092 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -8.497 -0.709 1.117 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -8.037 -1.133 2.513 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -6.803 -2.024 2.460 0.00 0.00 +0.108 C ATOM 30 O LIG 1 -4.184 -2.857 2.708 0.00 0.00 -0.270 OA ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 31 ATOM 31 C LIG 1 3.818 0.914 -0.400 0.00 0.00 +0.291 C BRANCH 31 32 ATOM 32 O LIG 1 3.999 -0.463 -0.742 0.00 0.00 -0.485 OA BRANCH 32 38 ATOM 33 C LIG 1 8.930 -0.052 -0.270 0.00 0.00 +0.047 C ATOM 34 C LIG 1 7.674 -0.876 -0.341 0.00 0.00 -0.005 A ATOM 35 C LIG 1 7.725 -2.278 -0.240 0.00 0.00 +0.124 A ATOM 36 C LIG 1 6.541 -3.015 -0.321 0.00 0.00 +0.049 A ATOM 37 C LIG 1 5.316 -2.363 -0.491 0.00 0.00 +0.049 A ATOM 38 C LIG 1 5.254 -0.973 -0.574 0.00 0.00 +0.122 A ATOM 39 C LIG 1 6.433 -0.233 -0.508 0.00 0.00 +0.052 A BRANCH 35 40 ATOM 40 O LIG 1 8.975 -2.815 -0.066 0.00 0.00 -0.481 OA BRANCH 40 41 ATOM 41 C LIG 1 9.062 -4.238 0.055 0.00 0.00 +0.349 C BRANCH 41 42 ATOM 42 C LIG 1 10.518 -4.615 0.265 0.00 0.00 +0.343 C ATOM 43 O LIG 1 10.912 -5.761 0.419 0.00 0.00 -0.247 OA BRANCH 42 44 ATOM 44 O LIG 1 11.355 -3.548 0.265 0.00 0.00 -0.478 OA ATOM 45 H LIG 1 10.831 -2.728 0.131 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 32 38 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12