REMARK Name = BDB043297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.209 -0.184 1.927 0.00 0.00 +0.218 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.098 -0.335 1.110 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -2.157 0.430 1.569 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.145 0.597 2.573 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.156 -1.040 0.101 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.500 0.379 0.970 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.493 0.750 -0.526 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.640 1.979 -0.912 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.667 2.191 -2.432 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.702 3.297 -2.864 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.498 4.378 -1.803 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.730 4.547 -0.925 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.090 3.257 -0.180 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.168 -0.984 1.316 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.200 -1.037 2.769 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.112 -0.792 3.036 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.612 -1.260 0.824 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.458 -0.155 1.148 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.346 0.534 0.469 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.751 -1.666 -0.650 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -7.191 -2.042 -1.069 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -7.709 -3.280 -0.336 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -7.243 -2.279 -2.581 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.274 -0.909 1.262 0.00 0.00 -0.294 N ATOM 25 H LIG 1 0.934 -1.639 0.643 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.437 -0.269 0.906 0.00 0.00 +0.233 C ATOM 27 O LIG 1 2.741 0.858 1.294 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.375 -1.089 0.011 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.300 -0.145 -0.693 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.457 0.647 -0.058 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 3.686 0.440 -2.139 0.00 0.00 +0.098 S ATOM 32 O LIG 1 2.606 1.341 -1.827 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 3.507 -0.695 -3.013 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.007 1.317 -2.653 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.263 0.578 -2.953 0.00 0.00 +0.138 C ATOM 36 C LIG 1 7.391 1.041 -2.023 0.00 0.00 +0.177 C ATOM 37 O LIG 1 7.689 2.442 -2.135 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 6.557 3.236 -2.519 0.00 0.00 +0.177 C ATOM 39 C LIG 1 5.221 2.657 -2.045 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 4.164 -2.127 0.826 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 5.195 -1.566 1.781 0.00 0.00 -0.045 A ATOM 42 C LIG 1 4.832 -1.132 3.063 0.00 0.00 +0.004 A ATOM 43 C LIG 1 5.795 -0.602 3.925 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.125 -0.511 3.521 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.497 -0.936 2.248 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.536 -1.459 1.382 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 S LIG 1 -0.002 -0.738 3.650 0.00 0.00 -0.125 S BRANCH 47 48 ATOM 48 C LIG 1 0.061 -2.546 3.485 0.00 0.00 +0.098 C BRANCH 48 50 ATOM 49 C LIG 1 -1.195 -3.900 1.789 0.00 0.00 +0.005 C ATOM 50 C LIG 1 -1.181 -3.085 2.854 0.00 0.00 -0.024 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20