REMARK Name = BDB044278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.654 -0.919 1.195 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.720 -0.642 0.521 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.931 -0.698 1.510 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.407 -0.628 0.102 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.109 -0.499 -1.086 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.829 -0.383 -0.396 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -2.967 1.147 -0.677 0.00 0.00 +0.144 C BRANCH 7 8 ATOM 8 O LIG 1 -3.800 1.323 -1.832 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -3.272 1.038 -2.601 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.566 1.917 0.512 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 -3.132 3.699 0.563 0.00 0.00 -0.155 S BRANCH 11 13 ATOM 12 C LIG 1 -3.572 5.805 -1.107 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -3.959 4.334 -0.947 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -5.476 4.195 -0.866 0.00 0.00 +0.018 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 -4.142 -1.010 0.130 0.00 0.00 +0.031 C BRANCH 15 16 ATOM 16 C LIG 1 -4.304 -2.552 0.001 0.00 0.00 -0.027 C ATOM 17 C LIG 1 -5.646 -2.948 0.684 0.00 0.00 +0.010 C ATOM 18 C LIG 1 -5.898 -4.460 0.579 0.00 0.00 -0.010 C ATOM 19 C LIG 1 -5.957 -4.858 -0.903 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -4.630 -4.509 -1.593 0.00 0.00 -0.010 C ATOM 21 C LIG 1 -3.485 -5.263 -0.898 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -3.416 -4.864 0.585 0.00 0.00 -0.010 C ATOM 23 C LIG 1 -4.748 -5.210 1.266 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -4.379 -2.993 -1.484 0.00 0.00 +0.010 C ATOM 25 C LIG 1 -3.166 -3.348 0.687 0.00 0.00 +0.010 C ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 1.980 -0.926 0.555 0.00 0.00 -0.302 N ATOM 27 H LIG 1 2.092 -1.653 -0.144 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.643 0.253 0.251 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.283 1.351 0.670 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 3.887 0.075 -0.644 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 4.338 1.385 -1.080 0.00 0.00 -0.269 N ATOM 32 H LIG 1 4.073 2.194 -0.529 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 5.197 1.575 -2.110 0.00 0.00 +0.401 C ATOM 34 O LIG 1 5.644 0.680 -2.810 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 5.482 2.891 -2.208 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 6.407 3.378 -3.212 0.00 0.00 +0.107 C ATOM 37 C LIG 1 6.459 4.897 -2.990 0.00 0.00 +0.055 C ATOM 38 C LIG 1 7.812 2.803 -2.998 0.00 0.00 +0.055 C ATOM 39 C LIG 1 5.885 3.107 -4.628 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 4.986 -0.751 0.053 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 5.637 -0.074 1.239 0.00 0.00 -0.045 A ATOM 42 C LIG 1 6.805 0.682 1.066 0.00 0.00 +0.004 A ATOM 43 C LIG 1 7.401 1.326 2.151 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.835 1.223 3.420 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.676 0.470 3.605 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.080 -0.176 2.521 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 0.565 -0.009 2.439 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -0.412 -0.491 3.465 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -0.268 -1.662 4.171 0.00 0.00 -0.348 N ATOM 50 H LIG 1 0.501 -2.317 4.115 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -1.366 -1.796 4.972 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -2.178 -0.772 4.849 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -1.573 0.069 3.956 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18