REMARK Name = BDB061664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.432 0.498 -0.011 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.048 1.593 0.683 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.570 2.009 1.373 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.309 -0.319 -0.556 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.482 1.748 0.925 0.00 0.00 +0.197 C ATOM 6 C LIG 1 -1.805 1.125 2.286 0.00 0.00 +0.237 C ATOM 7 O LIG 1 -1.337 1.599 3.323 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -2.578 0.006 2.349 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.700 -0.380 3.285 0.00 0.00 +0.150 HD ATOM 10 C LIG 1 -3.217 -0.753 1.256 0.00 0.00 +0.169 C ATOM 11 C LIG 1 -4.618 -0.182 0.979 0.00 0.00 +0.101 C ATOM 12 S LIG 1 -5.244 -0.464 -0.720 0.00 0.00 -0.154 S ATOM 13 C LIG 1 -4.537 0.983 -1.598 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -5.010 2.332 -1.093 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -4.135 3.428 -0.944 0.00 0.00 +0.063 A ATOM 16 C LIG 1 -4.605 4.674 -0.492 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -5.951 4.845 -0.184 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.835 3.784 -0.350 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.707 3.349 -1.331 0.00 0.00 +0.340 C ATOM 20 O LIG 1 -2.366 2.974 -2.442 0.00 0.00 -0.245 OA ATOM 21 O LIG 1 -1.832 3.789 -0.391 0.00 0.00 -0.459 OA ATOM 22 C LIG 1 -6.374 2.548 -0.813 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -1.897 3.225 0.944 0.00 0.00 +0.264 C BRANCH 10 24 ATOM 24 C LIG 1 -3.337 -2.207 1.761 0.00 0.00 +0.236 C ATOM 25 N LIG 1 -3.169 -3.257 0.860 0.00 0.00 -0.306 N ATOM 26 C LIG 1 -2.448 -3.107 -0.396 0.00 0.00 +0.131 C ATOM 27 C LIG 1 -3.208 -4.606 1.402 0.00 0.00 +0.131 C ATOM 28 O LIG 1 -3.616 -2.405 2.952 0.00 0.00 -0.274 OA ENDBRANCH 10 24 ENDBRANCH 2 5 BRANCH 1 31 ATOM 29 C LIG 1 2.514 -1.911 0.334 0.00 0.00 +0.226 C ATOM 30 N LIG 1 2.435 -0.864 -0.555 0.00 0.00 -0.289 N ATOM 31 C LIG 1 1.972 0.447 -0.108 0.00 0.00 +0.162 C ATOM 32 C LIG 1 2.476 1.403 -1.189 0.00 0.00 +0.033 C ATOM 33 C LIG 1 2.442 0.543 -2.449 0.00 0.00 +0.021 C ATOM 34 C LIG 1 2.851 -0.834 -1.947 0.00 0.00 +0.108 C ATOM 35 O LIG 1 2.157 -1.773 1.507 0.00 0.00 -0.275 OA BRANCH 29 36 ATOM 36 C LIG 1 3.126 -3.219 -0.153 0.00 0.00 +0.171 C BRANCH 36 37 ATOM 37 S LIG 1 4.579 -3.664 0.864 0.00 0.00 -0.097 S BRANCH 37 41 ATOM 38 C LIG 1 8.486 -0.780 -1.292 0.00 0.00 +0.045 C ATOM 39 C LIG 1 7.332 -0.897 -0.335 0.00 0.00 -0.025 A ATOM 40 C LIG 1 6.590 -2.166 -0.251 0.00 0.00 +0.085 A ATOM 41 C LIG 1 5.573 -2.266 0.631 0.00 0.00 +0.094 A ATOM 42 N LIG 1 5.244 -1.206 1.437 0.00 0.00 -0.316 N ATOM 43 H LIG 1 4.465 -1.310 2.083 0.00 0.00 +0.169 HD ATOM 44 C LIG 1 5.841 0.022 1.389 0.00 0.00 +0.250 A ATOM 45 O LIG 1 5.474 0.978 2.060 0.00 0.00 -0.268 OA ATOM 46 C LIG 1 6.975 0.143 0.442 0.00 0.00 +0.074 A BRANCH 40 47 ATOM 47 C LIG 1 6.944 -3.246 -1.118 0.00 0.00 +0.102 C ATOM 48 N LIG 1 7.234 -4.094 -1.856 0.00 0.00 -0.191 NA ENDBRANCH 40 47 ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 31 TORSDOF 7