REMARK Name = BDB043283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.264 -1.331 -0.059 0.00 0.00 +0.261 C ATOM 2 N LIG 1 1.343 -1.508 -0.909 0.00 0.00 -0.306 N ATOM 3 H LIG 1 1.264 -0.991 -1.778 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.066 -2.168 0.781 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.485 0.032 -0.231 0.00 0.00 +0.293 C BRANCH 5 6 ATOM 6 N LIG 1 -1.858 -0.206 0.168 0.00 0.00 -0.281 N ATOM 7 H LIG 1 -1.957 -1.021 0.770 0.00 0.00 +0.152 HD ATOM 8 C LIG 1 -2.705 0.837 0.443 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.440 2.020 0.244 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.057 0.425 1.043 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 -4.300 1.287 2.245 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 -4.170 2.274 1.997 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 -3.281 0.986 3.546 0.00 0.00 +0.098 S ATOM 14 O LIG 1 -2.550 -0.229 3.287 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 -2.631 2.237 3.846 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 -4.429 0.688 4.721 0.00 0.00 -0.162 NA ATOM 17 C LIG 1 -5.184 1.857 5.244 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -6.246 1.382 6.241 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -7.227 0.508 5.663 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -6.744 -0.200 4.511 0.00 0.00 +0.177 C ATOM 21 C LIG 1 -5.254 -0.546 4.594 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -5.147 0.658 -0.013 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 -6.505 0.146 0.410 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -7.529 1.044 0.740 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.781 0.574 1.140 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.021 -0.797 1.216 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.012 -1.699 0.886 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.760 -1.231 0.482 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 O LIG 1 -0.488 0.444 -1.593 0.00 0.00 -0.350 OA BRANCH 29 30 ATOM 30 C LIG 1 0.471 1.461 -1.891 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 0.920 3.934 -2.027 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -0.034 2.856 -1.541 0.00 0.00 +0.025 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 2 33 ATOM 33 C LIG 1 2.156 -2.721 -0.885 0.00 0.00 +0.108 C BRANCH 33 34 ATOM 34 C LIG 1 3.026 -2.824 -2.161 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 2.337 -3.382 -3.429 0.00 0.00 -0.009 C ATOM 36 C LIG 1 2.073 -4.898 -3.321 0.00 0.00 +0.003 C ATOM 37 C LIG 1 0.961 -5.394 -4.249 0.00 0.00 +0.000 C ATOM 38 C LIG 1 0.872 -4.566 -5.522 0.00 0.00 +0.000 C ATOM 39 C LIG 1 0.565 -3.098 -5.222 0.00 0.00 +0.000 C ATOM 40 C LIG 1 1.072 -2.631 -3.854 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 2.998 -2.833 0.422 0.00 0.00 +0.213 C BRANCH 41 42 ATOM 42 C LIG 1 4.096 -1.766 0.588 0.00 0.00 +0.349 C ATOM 43 F LIG 1 4.838 -2.123 1.691 0.00 0.00 -0.192 F ATOM 44 F LIG 1 4.985 -1.824 -0.450 0.00 0.00 -0.192 F BRANCH 42 45 ATOM 45 C LIG 1 3.545 -0.337 0.779 0.00 0.00 +0.285 C ATOM 46 N LIG 1 4.321 0.655 0.203 0.00 0.00 -0.309 N ATOM 47 H LIG 1 5.270 0.412 -0.079 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 2.537 -0.066 1.432 0.00 0.00 -0.269 OA BRANCH 46 49 ATOM 49 C LIG 1 4.097 2.056 0.515 0.00 0.00 +0.119 C BRANCH 49 50 ATOM 50 C LIG 1 4.987 2.971 -0.344 0.00 0.00 +0.103 C BRANCH 50 51 ATOM 51 N LIG 1 6.403 2.549 -0.351 0.00 0.00 -0.297 NA ATOM 52 C LIG 1 7.127 3.196 -1.470 0.00 0.00 +0.112 C ATOM 53 C LIG 1 8.645 3.201 -1.240 0.00 0.00 +0.175 C ATOM 54 O LIG 1 9.028 3.980 -0.099 0.00 0.00 -0.377 OA ATOM 55 C LIG 1 8.007 4.052 0.904 0.00 0.00 +0.175 C ATOM 56 C LIG 1 7.096 2.814 0.932 0.00 0.00 +0.112 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 57 ATOM 57 O LIG 1 3.575 -4.163 0.470 0.00 0.00 -0.383 OA ATOM 58 H LIG 1 4.110 -4.202 1.285 0.00 0.00 +0.210 HD ENDBRANCH 41 57 ENDBRANCH 33 41 ENDBRANCH 2 33 TORSDOF 21