REMARK Name = BDB033357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.522 0.224 -0.114 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.643 1.326 0.825 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.139 1.181 1.117 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.598 2.523 1.220 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.010 2.348 1.800 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.528 1.006 1.528 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.747 -0.014 2.255 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.238 0.272 2.286 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.103 0.508 -0.274 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.117 -0.926 -1.557 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.350 0.199 -1.271 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.345 1.279 -2.088 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.079 1.198 -3.208 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.817 0.152 -3.595 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -3.806 -0.900 -2.753 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -3.148 -2.077 -0.818 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.060 -1.809 0.706 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.691 -1.994 0.445 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -2.812 -2.264 1.503 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.284 -2.322 2.813 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.642 -2.166 3.055 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.104 -2.266 4.308 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.536 -1.938 2.016 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.944 -0.625 -0.462 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.051 -1.707 -0.378 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.069 -2.661 -1.157 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.957 -1.975 -1.147 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.078 -0.748 -1.413 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -7.628 -0.672 -2.872 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.848 0.691 0.229 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -5.450 1.294 0.329 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.583 0.724 1.567 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.962 0.867 1.842 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.921 1.667 0.927 0.00 0.00 +0.132 C ATOM 35 O LIG 1 6.284 1.414 1.311 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.921 0.367 0.578 0.00 0.00 +0.179 C ATOM 37 C LIG 1 7.040 0.692 -0.929 0.00 0.00 +0.094 C ATOM 38 C LIG 1 5.949 1.686 -1.358 0.00 0.00 +0.024 C ATOM 39 C LIG 1 4.674 1.419 -0.569 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 8.341 1.224 -1.320 0.00 0.00 -0.226 NA ATOM 41 H LIG 1 8.286 1.723 -2.201 0.00 0.00 +0.138 HD BRANCH 40 42 ATOM 42 S LIG 1 9.735 0.296 -1.451 0.00 0.00 +0.110 S ATOM 43 O LIG 1 10.270 0.750 -2.712 0.00 0.00 -0.232 OA ATOM 44 N LIG 1 10.389 0.460 -0.085 0.00 0.00 -0.239 NA ATOM 45 H LIG 1 11.356 0.139 -0.105 0.00 0.00 +0.198 HD BRANCH 42 46 ATOM 46 C LIG 1 9.262 -1.432 -1.716 0.00 0.00 +0.102 C ATOM 47 C LIG 1 9.183 -2.308 -0.496 0.00 0.00 +0.020 C ATOM 48 C LIG 1 10.357 -2.426 -1.431 0.00 0.00 +0.020 C ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11