REMARK Name = BDB033198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.329 0.147 1.576 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.019 -0.164 2.071 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.541 0.172 0.671 0.00 0.00 +0.004 C ATOM 4 C LIG 1 1.174 1.575 0.609 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.101 1.667 -0.600 0.00 0.00 +0.085 C ATOM 6 N LIG 1 3.228 0.718 -0.541 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 2.896 -0.519 0.192 0.00 0.00 +0.085 C ATOM 8 C LIG 1 1.425 -0.902 0.029 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.930 0.102 0.203 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.457 1.359 1.552 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.260 1.018 2.181 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.962 1.489 3.414 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.860 2.292 4.003 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.037 2.667 3.492 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.319 2.166 2.273 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -3.782 0.828 0.329 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.639 1.373 -1.085 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.369 1.677 -0.581 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.679 2.793 -1.066 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.279 3.613 -2.025 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.557 3.313 -2.492 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.125 4.108 -3.408 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.251 2.203 -2.028 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.392 -0.975 -1.235 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.398 0.238 -0.544 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.014 0.458 0.496 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.122 -2.131 -0.677 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.632 -1.894 -0.638 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.585 -2.569 0.687 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -4.270 -1.920 -2.116 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -5.583 -1.222 -2.435 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 4.444 1.362 0.006 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 5.772 0.571 -0.128 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.829 -0.487 0.844 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.453 -1.700 0.398 0.00 0.00 +0.180 C ATOM 36 C LIG 1 7.732 -1.431 -0.406 0.00 0.00 +0.103 C ATOM 37 C LIG 1 7.422 -0.576 -1.643 0.00 0.00 +0.025 C ATOM 38 C LIG 1 6.056 0.107 -1.558 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 8.699 -0.677 0.452 0.00 0.00 -0.175 NA ATOM 40 H LIG 1 8.198 -0.089 1.126 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 9.829 -1.581 1.276 0.00 0.00 +0.092 S ATOM 42 O LIG 1 9.220 -2.781 1.784 0.00 0.00 -0.142 OA ATOM 43 O LIG 1 10.605 -0.683 2.088 0.00 0.00 -0.142 OA BRANCH 41 44 ATOM 44 N LIG 1 10.787 -2.001 -0.016 0.00 0.00 -0.193 NA ATOM 45 H LIG 1 11.423 -2.744 0.270 0.00 0.00 +0.145 HD ATOM 46 H LIG 1 11.308 -1.175 -0.312 0.00 0.00 +0.145 HD ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11