REMARK Name = BDB061651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.083 1.333 0.947 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -2.288 1.486 -0.005 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -3.077 2.426 0.089 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.532 0.398 -0.814 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.715 -0.109 -1.127 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.759 0.281 -1.593 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -4.353 -1.138 -1.553 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -4.662 -1.773 0.143 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -3.075 -2.623 0.424 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -2.958 -3.215 1.804 0.00 0.00 -0.024 A ATOM 11 C LIG 1 -2.148 -2.652 2.815 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -1.985 -3.305 4.046 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.649 -4.510 4.294 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.488 -5.056 3.321 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -1.388 -1.398 2.631 0.00 0.00 +0.340 C ATOM 16 O LIG 1 -0.174 -1.317 2.759 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -2.234 -0.379 2.350 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -3.641 -4.414 2.087 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -1.663 0.948 2.325 0.00 0.00 +0.264 C ENDROOT BRANCH 6 20 ATOM 20 C LIG 1 -3.440 0.599 -3.064 0.00 0.00 +0.236 C ATOM 21 N LIG 1 -4.452 1.133 -3.865 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -5.639 1.772 -3.319 0.00 0.00 +0.131 C ATOM 23 C LIG 1 -4.082 1.534 -5.209 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -2.346 0.275 -3.539 0.00 0.00 -0.274 OA ENDBRANCH 6 20 BRANCH 1 26 ATOM 25 C LIG 1 0.866 0.755 -0.449 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -0.075 0.361 0.484 0.00 0.00 -0.300 N ATOM 27 H LIG 1 0.312 -0.201 1.240 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 0.781 1.829 -1.054 0.00 0.00 -0.274 OA BRANCH 25 31 ATOM 29 C LIG 1 3.799 1.161 0.018 0.00 0.00 +0.240 C ATOM 30 N LIG 1 3.346 0.212 -0.901 0.00 0.00 -0.286 N ATOM 31 C LIG 1 1.971 -0.276 -0.757 0.00 0.00 +0.162 C ATOM 32 C LIG 1 2.151 -1.496 0.140 0.00 0.00 +0.033 C ATOM 33 C LIG 1 3.453 -2.117 -0.396 0.00 0.00 +0.021 C ATOM 34 C LIG 1 4.181 -0.968 -1.123 0.00 0.00 +0.109 C ATOM 35 O LIG 1 3.134 1.595 0.958 0.00 0.00 -0.271 OA BRANCH 29 37 ATOM 36 C LIG 1 5.748 2.498 0.627 0.00 0.00 +0.072 C ATOM 37 C LIG 1 5.171 1.661 -0.246 0.00 0.00 +0.072 C BRANCH 36 41 ATOM 38 C LIG 1 8.843 4.566 1.043 0.00 0.00 +0.128 C ATOM 39 N LIG 1 7.521 3.998 1.154 0.00 0.00 -0.315 N ATOM 40 H LIG 1 6.830 4.499 1.703 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 7.143 2.922 0.387 0.00 0.00 +0.237 C ATOM 42 O LIG 1 7.875 2.329 -0.402 0.00 0.00 -0.271 OA ENDBRANCH 36 41 ENDBRANCH 29 37 ENDBRANCH 25 31 ENDBRANCH 1 26 TORSDOF 5