REMARK Name = BDB033217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.733 1.118 -1.890 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.597 1.887 -2.335 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.681 0.741 -1.860 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.194 -0.162 -3.002 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.570 -1.359 -2.432 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.674 -0.996 -1.527 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.201 -0.104 -0.456 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.489 1.156 -0.965 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.920 0.242 -1.085 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.820 -0.103 -2.195 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.775 0.649 -2.732 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.732 0.956 -4.047 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.735 0.498 -4.812 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.782 -0.227 -4.397 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.811 -0.493 -3.076 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.880 -0.326 -0.843 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.402 -1.662 0.431 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.284 -1.566 -0.410 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.540 -2.712 -0.714 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.949 -3.951 -0.222 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.093 -4.039 0.570 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.490 -5.235 1.021 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.835 -2.909 0.888 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.956 0.521 1.523 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -7.278 -0.500 0.620 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -8.276 -0.513 -0.103 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -9.195 1.530 2.016 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.781 1.754 1.479 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -7.789 2.417 0.095 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.019 0.403 2.673 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -4.546 0.308 2.285 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -6.425 -0.690 3.663 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 2.850 -0.479 -2.260 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.189 -0.413 -1.470 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.193 0.689 -0.561 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 5.484 0.965 -0.007 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.303 -0.287 0.373 0.00 0.00 +0.102 C ATOM 38 C LIG 1 5.398 -1.508 0.498 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.530 -1.724 -0.743 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.347 -0.524 -0.664 0.00 0.00 -0.185 NA ATOM 41 H LIG 1 7.058 -1.080 -1.470 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 8.876 -1.040 -0.152 0.00 0.00 +0.060 S ATOM 43 O LIG 1 8.639 -2.082 0.827 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 9.577 -1.343 -1.383 0.00 0.00 -0.153 OA BRANCH 42 45 ATOM 45 C LIG 1 9.617 0.351 0.595 0.00 0.00 +0.122 A ATOM 46 C LIG 1 10.000 0.274 1.879 0.00 0.00 +0.117 A ATOM 47 N LIG 1 10.594 1.356 2.518 0.00 0.00 -0.316 N ATOM 48 C LIG 1 10.985 1.209 3.912 0.00 0.00 +0.152 C ATOM 49 C LIG 1 10.823 2.572 1.872 0.00 0.00 +0.251 A ATOM 50 O LIG 1 11.335 3.562 2.389 0.00 0.00 -0.268 OA ATOM 51 C LIG 1 10.399 2.636 0.444 0.00 0.00 +0.072 A ATOM 52 C LIG 1 9.827 1.576 -0.146 0.00 0.00 +0.035 A ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11