REMARK Name = BDB033352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.332 -2.389 -0.546 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.985 -2.803 -0.251 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.665 -1.313 0.027 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.100 -0.533 -1.176 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.407 -0.281 -1.027 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.042 -1.381 -0.317 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.602 -1.509 1.074 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.150 -1.054 1.289 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.194 -1.172 0.204 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.751 -2.779 -0.506 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.444 -3.256 -0.538 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.199 -4.585 -0.592 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.254 -5.413 -0.560 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.541 -5.050 -0.484 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.757 -3.723 -0.452 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.089 -1.458 -0.467 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.339 0.634 -1.552 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.131 -0.753 -1.655 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.002 -1.321 -2.929 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.062 -0.508 -4.066 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.250 0.865 -3.933 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.300 1.631 -5.030 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.387 1.451 -2.684 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.717 1.482 0.339 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.445 1.273 -0.231 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.384 1.611 0.289 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -7.828 3.133 1.942 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.708 2.130 1.675 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.590 1.104 2.805 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.965 0.973 -0.295 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.819 0.080 0.602 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.785 2.084 -0.953 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 3.486 -1.524 -0.523 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.482 -0.629 0.259 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.833 -1.026 -0.068 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.433 -0.219 -1.083 0.00 0.00 +0.179 C ATOM 37 C LIG 1 6.673 1.210 -0.550 0.00 0.00 +0.094 C ATOM 38 C LIG 1 5.544 1.636 0.404 0.00 0.00 +0.024 C ATOM 39 C LIG 1 4.263 0.881 0.079 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.934 1.332 0.192 0.00 0.00 -0.222 NA ATOM 41 H LIG 1 8.116 0.433 0.630 0.00 0.00 +0.139 HD BRANCH 40 42 ATOM 42 S LIG 1 9.365 1.756 -0.606 0.00 0.00 +0.136 S ATOM 43 O LIG 1 9.393 0.850 -1.731 0.00 0.00 -0.227 OA ATOM 44 N LIG 1 9.280 3.278 -0.661 0.00 0.00 -0.235 NA ATOM 45 H LIG 1 8.378 3.572 -1.025 0.00 0.00 +0.199 HD BRANCH 42 46 ATOM 46 C LIG 1 10.720 1.348 0.459 0.00 0.00 +0.062 A ATOM 47 C LIG 1 11.885 0.806 -0.091 0.00 0.00 +0.019 A ATOM 48 C LIG 1 12.944 0.463 0.749 0.00 0.00 +0.001 A ATOM 49 C LIG 1 12.834 0.658 2.128 0.00 0.00 +0.000 A ATOM 50 C LIG 1 11.667 1.199 2.672 0.00 0.00 +0.001 A ATOM 51 C LIG 1 10.604 1.547 1.838 0.00 0.00 +0.019 A ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11