REMARK Name = BDB061677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.014 -0.017 0.587 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -1.188 -1.202 0.048 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -1.175 -1.486 -1.149 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.442 -1.856 0.999 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.703 -1.745 1.975 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.551 -2.893 0.704 0.00 0.00 +0.169 C ATOM 7 C LIG 1 1.536 -2.528 -0.428 0.00 0.00 +0.101 C ATOM 8 S LIG 1 2.132 -0.785 -0.496 0.00 0.00 -0.154 S ATOM 9 C LIG 1 2.911 -0.587 1.142 0.00 0.00 +0.105 C ATOM 10 C LIG 1 2.784 0.853 1.610 0.00 0.00 -0.015 A ATOM 11 C LIG 1 1.640 1.293 2.322 0.00 0.00 +0.064 A ATOM 12 C LIG 1 1.479 2.639 2.688 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.446 3.575 2.345 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.580 3.167 1.647 0.00 0.00 +0.009 A ATOM 15 C LIG 1 0.599 0.349 2.789 0.00 0.00 +0.340 C ATOM 16 O LIG 1 0.879 -0.641 3.451 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.686 0.680 2.511 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 3.762 1.822 1.272 0.00 0.00 -0.007 A ATOM 19 C LIG 1 -1.069 1.055 1.164 0.00 0.00 +0.264 C ENDROOT BRANCH 6 20 ATOM 20 C LIG 1 -0.139 -4.258 0.440 0.00 0.00 +0.236 C ATOM 21 N LIG 1 0.661 -5.403 0.379 0.00 0.00 -0.306 N ATOM 22 C LIG 1 1.925 -5.549 1.087 0.00 0.00 +0.131 C ATOM 23 C LIG 1 -0.005 -6.652 0.042 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -1.362 -4.332 0.281 0.00 0.00 -0.274 OA ENDBRANCH 6 20 BRANCH 18 25 ATOM 25 C LIG 1 4.992 1.480 0.553 0.00 0.00 +0.020 A ATOM 26 S LIG 1 5.107 1.790 -1.125 0.00 0.00 -0.082 S ATOM 27 C LIG 1 6.699 1.166 -1.213 0.00 0.00 +0.097 A ATOM 28 C LIG 1 7.135 0.743 0.030 0.00 0.00 +0.023 A ATOM 29 C LIG 1 6.156 0.930 1.049 0.00 0.00 +0.017 A BRANCH 27 30 ATOM 30 C LIG 1 7.449 1.111 -2.448 0.00 0.00 +0.344 C ATOM 31 O LIG 1 8.578 0.664 -2.600 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 O LIG 1 6.787 1.623 -3.509 0.00 0.00 -0.477 OA ATOM 33 H LIG 1 7.416 1.510 -4.249 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 27 30 ENDBRANCH 18 25 BRANCH 1 35 ATOM 34 C LIG 1 -3.870 1.331 -0.368 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -2.802 0.482 -0.539 0.00 0.00 -0.300 N ATOM 36 H LIG 1 -2.662 -0.004 -1.424 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -4.158 1.797 0.731 0.00 0.00 -0.274 OA BRANCH 34 41 ATOM 38 C LIG 1 -7.204 0.650 -0.549 0.00 0.00 +0.109 C ATOM 39 C LIG 1 -7.057 2.088 -0.974 0.00 0.00 +0.213 C ATOM 40 N LIG 1 -5.823 2.480 -1.438 0.00 0.00 -0.290 N ATOM 41 C LIG 1 -4.651 1.633 -1.667 0.00 0.00 +0.162 C ATOM 42 C LIG 1 -3.797 2.461 -2.634 0.00 0.00 +0.033 C ATOM 43 C LIG 1 -4.118 3.897 -2.231 0.00 0.00 +0.021 C ATOM 44 C LIG 1 -5.601 3.837 -1.901 0.00 0.00 +0.108 C ATOM 45 O LIG 1 -8.014 2.861 -0.922 0.00 0.00 -0.276 OA ENDBRANCH 34 41 ENDBRANCH 1 35 TORSDOF 6