REMARK Name = BDB020893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.889 -1.122 -1.376 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.123 -1.244 -0.411 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -1.382 -1.842 -0.866 0.00 0.00 +0.122 C ATOM 4 C LIG 1 -2.144 -2.508 0.271 0.00 0.00 +0.112 C ATOM 5 C LIG 1 -2.394 -1.542 1.441 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -1.102 -0.838 1.867 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.218 -0.334 0.731 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.835 -1.726 -2.454 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 -3.557 -0.658 1.328 0.00 0.00 -0.296 N ATOM 10 H LIG 1 -4.428 -1.178 1.366 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 -3.678 0.459 0.550 0.00 0.00 +0.302 C ATOM 12 N LIG 1 -4.902 1.102 0.664 0.00 0.00 -0.286 N ATOM 13 C LIG 1 -5.143 2.314 -0.120 0.00 0.00 +0.110 C ATOM 14 C LIG 1 -5.387 3.519 0.792 0.00 0.00 +0.026 C ATOM 15 C LIG 1 -6.493 3.250 1.803 0.00 0.00 -0.026 C ATOM 16 C LIG 1 -7.474 4.364 2.111 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -6.433 3.994 3.123 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -7.016 1.826 1.807 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -5.864 0.820 1.738 0.00 0.00 +0.110 C ATOM 20 O LIG 1 -2.777 0.872 -0.171 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 -3.411 -3.220 -0.199 0.00 0.00 +0.220 C ATOM 22 N LIG 1 -3.195 -4.200 -1.143 0.00 0.00 -0.310 N ATOM 23 H LIG 1 -2.248 -4.456 -1.394 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -4.526 -2.973 0.256 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.257 -5.056 -1.624 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -4.192 -6.366 -0.900 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -5.574 -6.951 -0.069 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -4.761 -8.370 0.425 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -3.462 -8.406 -0.029 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.135 -7.254 -0.800 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 31 ATOM 31 C LIG 1 2.128 -0.239 -1.039 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 2.802 0.188 -2.299 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 2.824 -0.654 -2.888 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 2.038 1.222 -3.027 0.00 0.00 +0.054 C ATOM 35 C LIG 1 2.393 2.632 -2.525 0.00 0.00 +0.019 C ATOM 36 C LIG 1 3.822 3.051 -2.877 0.00 0.00 +0.002 C ATOM 37 C LIG 1 4.100 2.923 -4.371 0.00 0.00 +0.000 C ATOM 38 C LIG 1 3.768 1.528 -4.891 0.00 0.00 +0.002 C ATOM 39 C LIG 1 2.337 1.125 -4.537 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 3.104 -1.077 -0.187 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 3.920 -0.281 0.838 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 4.786 0.830 0.241 0.00 0.00 +0.017 C BRANCH 42 43 ATOM 43 C LIG 1 5.686 1.491 1.285 0.00 0.00 +0.105 C BRANCH 43 44 ATOM 44 N LIG 1 6.744 0.564 1.687 0.00 0.00 -0.195 NA ATOM 45 H LIG 1 7.426 0.271 0.988 0.00 0.00 +0.148 HD BRANCH 44 46 ATOM 46 S LIG 1 7.295 0.542 3.261 0.00 0.00 +0.029 S ATOM 47 O LIG 1 8.373 -0.421 3.294 0.00 0.00 -0.158 OA ATOM 48 O LIG 1 6.144 0.415 4.129 0.00 0.00 -0.158 OA BRANCH 46 50 ATOM 49 C LIG 1 9.121 2.481 2.525 0.00 0.00 +0.029 C ATOM 50 C LIG 1 7.988 2.177 3.484 0.00 0.00 +0.181 C ENDBRANCH 46 50 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 14