REMARK Name = BDB033326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.120 2.105 -0.374 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.866 0.695 -0.261 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.381 1.015 -0.010 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.951 0.960 1.458 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.452 1.565 1.614 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.262 1.489 0.389 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.018 0.256 -0.353 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.419 0.212 -0.894 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.727 2.434 -0.517 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.351 2.368 0.598 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.062 2.845 0.372 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.689 4.057 0.842 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.582 4.742 1.572 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.822 4.345 1.882 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.176 3.146 1.385 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.833 1.173 0.143 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.210 -0.254 -1.715 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.122 1.052 -1.202 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -6.366 2.133 -2.058 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.660 1.903 -3.406 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.710 0.601 -3.896 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.986 0.396 -5.190 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.483 -0.485 -3.065 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.891 -1.811 0.091 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.938 -1.420 -0.857 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.864 -1.993 -1.029 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.268 -1.272 0.156 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.703 -0.923 1.580 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.260 -2.225 -0.514 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -5.643 -2.542 2.102 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.535 -2.953 0.939 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 2.686 1.786 0.624 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.552 0.721 1.362 0.00 0.00 +0.132 C ATOM 34 O LIG 1 3.757 -0.486 0.612 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 4.595 -0.350 -0.543 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.000 0.133 -0.160 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.900 1.422 0.661 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.905 1.289 1.813 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 6.676 -0.896 0.676 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 6.032 -1.320 1.351 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 7.474 -2.142 -0.108 0.00 0.00 +0.098 S ATOM 42 O LIG 1 7.084 -2.153 -1.497 0.00 0.00 -0.141 OA ATOM 43 O LIG 1 7.322 -3.295 0.744 0.00 0.00 -0.141 OA BRANCH 41 44 ATOM 44 N LIG 1 9.048 -1.606 0.004 0.00 0.00 -0.164 NA ATOM 45 C LIG 1 10.194 -2.552 -0.168 0.00 0.00 +0.078 C ATOM 46 C LIG 1 9.912 -3.783 -1.017 0.00 0.00 +0.026 C ATOM 47 C LIG 1 11.301 -1.706 -0.820 0.00 0.00 +0.022 C ATOM 48 C LIG 1 10.927 -0.281 -0.472 0.00 0.00 +0.019 C ATOM 49 C LIG 1 9.413 -0.310 -0.593 0.00 0.00 +0.111 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11