REMARK Name = BDB050593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.117 0.749 0.639 0.00 0.00 -0.303 N ATOM 2 H LIG 1 0.885 0.776 -0.037 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.209 -0.497 1.136 0.00 0.00 +0.235 C ATOM 4 O LIG 1 -1.278 -0.730 1.693 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.893 -1.551 0.946 0.00 0.00 +0.190 C BRANCH 5 6 ATOM 6 N LIG 1 2.134 -1.102 1.663 0.00 0.00 -0.180 NA ATOM 7 H LIG 1 1.968 -0.585 2.531 0.00 0.00 +0.149 HD BRANCH 6 8 ATOM 8 S LIG 1 3.341 -0.372 0.742 0.00 0.00 +0.034 S ATOM 9 O LIG 1 2.670 0.380 -0.298 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 4.189 0.280 1.715 0.00 0.00 -0.158 OA BRANCH 8 11 ATOM 11 C LIG 1 4.194 -1.801 0.047 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 C LIG 1 5.355 -1.320 -0.783 0.00 0.00 -0.024 A ATOM 13 C LIG 1 6.642 -1.239 -0.225 0.00 0.00 +0.020 A ATOM 14 C LIG 1 7.725 -0.787 -0.992 0.00 0.00 +0.059 A ATOM 15 C LIG 1 7.522 -0.409 -2.324 0.00 0.00 +0.015 A ATOM 16 C LIG 1 6.247 -0.484 -2.884 0.00 0.00 +0.001 A ATOM 17 C LIG 1 5.170 -0.937 -2.119 0.00 0.00 +0.005 A BRANCH 14 18 ATOM 18 C LIG 1 9.063 -0.734 -0.354 0.00 0.00 +0.337 C ATOM 19 O LIG 1 9.324 -1.089 0.781 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 10.015 -0.248 -1.170 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 10.828 -0.277 -0.621 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 14 18 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 22 ATOM 22 C LIG 1 0.484 -2.924 1.517 0.00 0.00 +0.139 C ATOM 23 C LIG 1 -0.504 -3.659 0.620 0.00 0.00 +0.040 C BRANCH 22 24 ATOM 24 O LIG 1 1.657 -3.752 1.629 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 2.271 -3.248 2.197 0.00 0.00 +0.210 HD ENDBRANCH 22 24 ENDBRANCH 5 22 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C LIG 1 -0.902 1.781 0.491 0.00 0.00 +0.160 C BRANCH 26 27 ATOM 27 C LIG 1 -1.656 1.532 -0.833 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -2.882 2.164 -0.908 0.00 0.00 -0.310 N ATOM 29 H LIG 1 -3.295 2.492 -0.044 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -1.183 0.864 -1.751 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.788 1.916 -2.007 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 C LIG 1 -4.790 0.850 -1.640 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -4.441 -0.506 -1.726 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -5.352 -1.499 -1.359 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -6.624 -1.145 -0.902 0.00 0.00 +0.014 A ATOM 36 C LIG 1 -6.979 0.204 -0.801 0.00 0.00 +0.011 A ATOM 37 C LIG 1 -6.063 1.196 -1.165 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -7.583 -2.209 -0.503 0.00 0.00 +0.116 C ATOM 39 N LIG 1 -8.862 -2.101 -0.675 0.00 0.00 -0.285 NA ATOM 40 H LIG 1 -9.097 -1.231 -1.161 0.00 0.00 +0.188 HD BRANCH 38 41 ATOM 41 N LIG 1 -7.132 -3.356 0.078 0.00 0.00 -0.343 N ATOM 42 H LIG 1 -7.902 -3.877 0.487 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -6.356 -3.246 0.720 0.00 0.00 +0.144 HD ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 44 ATOM 44 C LIG 1 -0.266 3.178 0.468 0.00 0.00 +0.042 C BRANCH 44 45 ATOM 45 C LIG 1 0.175 3.654 1.852 0.00 0.00 +0.071 C BRANCH 45 47 ATOM 46 C LIG 1 -1.484 5.829 2.307 0.00 0.00 +0.084 C ATOM 47 S LIG 1 -1.243 4.134 2.898 0.00 0.00 -0.164 S ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 26 44 ENDBRANCH 1 26 TORSDOF 18