REMARK Name = BDB031938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.469 0.003 -0.458 0.00 0.00 +0.154 A ATOM 2 C LIG 1 1.573 -0.878 -0.213 0.00 0.00 +0.041 A ATOM 3 C LIG 1 2.279 -0.917 -1.407 0.00 0.00 +0.068 A ATOM 4 C LIG 1 3.442 -1.675 -1.588 0.00 0.00 +0.031 A ATOM 5 C LIG 1 3.944 -2.412 -0.498 0.00 0.00 -0.041 A ATOM 6 C LIG 1 3.221 -2.395 0.707 0.00 0.00 +0.005 A ATOM 7 N LIG 1 1.591 -0.094 -2.251 0.00 0.00 -0.275 N ATOM 8 H LIG 1 1.810 0.129 -3.215 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 2.047 -1.641 0.869 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.511 0.477 -1.706 0.00 0.00 -0.157 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 5.218 -3.215 -0.637 0.00 0.00 +0.040 C ATOM 12 C LIG 1 6.556 -2.560 -0.923 0.00 0.00 +0.081 C ATOM 13 C LIG 1 6.786 -1.087 -1.119 0.00 0.00 -0.007 A ATOM 14 C LIG 1 7.770 -0.938 -2.109 0.00 0.00 +0.038 A ATOM 15 C LIG 1 8.226 0.287 -2.545 0.00 0.00 +0.027 A ATOM 16 C LIG 1 7.657 1.419 -1.959 0.00 0.00 +0.047 A ATOM 17 C LIG 1 6.662 1.308 -0.967 0.00 0.00 +0.120 A ATOM 18 N LIG 1 8.186 -2.196 -2.547 0.00 0.00 -0.284 N ATOM 19 H LIG 1 8.891 -2.370 -3.247 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 6.239 0.047 -0.531 0.00 0.00 +0.052 A ATOM 21 C LIG 1 7.520 -3.213 -1.888 0.00 0.00 +0.228 C ATOM 22 O LIG 1 7.661 -4.415 -2.039 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 6.291 -3.149 0.432 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 6.192 2.507 -0.499 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 5.010 2.462 0.292 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 -0.441 0.278 0.504 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -0.376 -0.199 1.396 0.00 0.00 +0.155 HD BRANCH 26 29 ATOM 28 C LIG 1 -2.377 1.159 1.650 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -1.650 1.011 0.446 0.00 0.00 +0.166 A ATOM 30 N LIG 1 -2.078 1.576 -0.707 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -3.233 2.276 -0.697 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.024 2.400 0.425 0.00 0.00 +0.127 A ATOM 33 C LIG 1 -3.583 1.857 1.630 0.00 0.00 +0.079 A BRANCH 32 34 ATOM 34 S LIG 1 -5.535 3.300 0.328 0.00 0.00 +0.062 S ATOM 35 O LIG 1 -5.848 3.749 1.669 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 -5.413 4.240 -0.765 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 -6.671 2.126 -0.103 0.00 0.00 -0.174 NA ATOM 38 C LIG 1 -6.628 1.562 -1.484 0.00 0.00 +0.125 C ATOM 39 C LIG 1 -6.332 0.051 -1.457 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -7.353 -0.732 -0.730 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 -6.794 -1.995 -0.255 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -7.980 0.046 0.356 0.00 0.00 +0.101 C ATOM 43 C LIG 1 -7.090 1.156 0.946 0.00 0.00 +0.125 C ENDBRANCH 34 37 ENDBRANCH 32 34 BRANCH 28 44 ATOM 44 O LIG 1 -1.846 0.544 2.759 0.00 0.00 -0.489 OA BRANCH 44 46 ATOM 45 C LIG 1 -3.328 0.087 4.614 0.00 0.00 +0.048 C ATOM 46 C LIG 1 -2.260 1.006 4.047 0.00 0.00 +0.226 C ENDBRANCH 44 46 ENDBRANCH 28 44 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8