REMARK Name = BDB033343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.360 0.672 -1.361 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 2.538 1.679 -0.314 0.00 0.00 +0.085 C ATOM 3 C LIG 1 1.506 1.545 0.802 0.00 0.00 +0.025 C ATOM 4 C LIG 1 0.097 1.777 0.237 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.574 3.113 0.643 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.760 2.350 0.926 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.017 1.135 1.101 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.004 1.484 -1.271 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.949 0.336 -1.622 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.825 2.810 1.733 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.832 1.946 2.169 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.841 2.529 2.917 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.871 3.833 3.257 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.860 4.572 2.785 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.840 4.129 2.039 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.788 0.626 1.790 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.575 -0.272 2.465 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.755 -0.756 1.885 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.554 -1.672 2.571 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.128 -2.140 3.808 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.880 -3.031 4.468 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.932 -1.703 4.374 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.147 -0.765 3.701 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.238 -0.222 0.601 0.00 0.00 +0.250 C ATOM 25 N LIG 1 -5.541 -0.514 -0.581 0.00 0.00 -0.295 N ATOM 26 O LIG 1 -7.244 0.483 0.655 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.564 -1.627 -0.686 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.258 -2.979 -0.868 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -3.496 -1.419 -1.762 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -6.040 0.148 -1.793 0.00 0.00 +0.105 C ATOM 31 C LIG 1 -7.183 -0.593 -2.470 0.00 0.00 +0.024 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 32 ATOM 32 C LIG 1 3.168 -0.555 -1.239 0.00 0.00 +0.116 C BRANCH 32 36 ATOM 33 C LIG 1 7.375 0.344 -0.594 0.00 0.00 +0.102 C ATOM 34 C LIG 1 6.642 0.727 -1.894 0.00 0.00 +0.180 C ATOM 35 O LIG 1 5.218 0.693 -1.793 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 4.713 -0.440 -1.085 0.00 0.00 +0.132 C ATOM 37 C LIG 1 5.168 -0.423 0.384 0.00 0.00 +0.034 C ATOM 38 C LIG 1 6.428 0.415 0.603 0.00 0.00 +0.025 C BRANCH 33 39 ATOM 39 N LIG 1 7.904 -1.033 -0.685 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 7.383 -1.737 -1.204 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 9.562 -1.295 -0.649 0.00 0.00 +0.051 S ATOM 42 O LIG 1 10.073 -0.588 0.505 0.00 0.00 -0.154 OA ATOM 43 O LIG 1 9.714 -2.729 -0.775 0.00 0.00 -0.154 OA BRANCH 41 45 ATOM 44 C LIG 1 9.804 -0.951 -3.295 0.00 0.00 +0.030 C ATOM 45 C LIG 1 10.189 -0.538 -2.079 0.00 0.00 +0.145 C ENDBRANCH 41 45 ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 11