REMARK Name = BDB041589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.989 -1.036 -0.146 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.251 0.122 -0.332 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.606 1.278 -0.476 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.161 -0.283 -0.344 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.233 -1.664 -0.162 0.00 0.00 -0.007 A ATOM 6 C LIG 1 2.469 -2.290 -0.171 0.00 0.00 +0.023 A ATOM 7 C LIG 1 3.616 -1.502 -0.374 0.00 0.00 +0.016 A ATOM 8 C LIG 1 3.532 -0.099 -0.538 0.00 0.00 -0.032 A ATOM 9 C LIG 1 2.276 0.519 -0.527 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -0.148 -2.215 -0.038 0.00 0.00 +0.152 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.197 -2.592 0.173 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -2.864 -2.421 0.084 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -2.386 -1.167 -0.053 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -3.236 -0.066 -0.097 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.634 -0.213 0.001 0.00 0.00 -0.031 A ATOM 16 C LIG 1 -5.096 -1.532 0.126 0.00 0.00 +0.039 A BRANCH 15 17 ATOM 17 C LIG 1 -5.636 1.072 -0.071 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.244 2.281 0.838 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.188 1.861 1.853 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.879 1.038 0.877 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.897 1.364 -1.559 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.723 2.563 -1.863 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -6.248 3.763 -2.332 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.885 4.121 -2.618 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -7.335 4.567 -2.486 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -8.417 3.908 -2.148 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -8.034 2.645 -1.766 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 S LIG 1 -4.842 -4.250 0.327 0.00 0.00 -0.106 S BRANCH 28 30 ATOM 29 C LIG 1 -2.774 -5.108 1.967 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -3.318 -5.226 0.553 0.00 0.00 +0.072 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 6 31 ATOM 31 C LIG 1 2.649 -3.754 -0.018 0.00 0.00 +0.160 C ATOM 32 O LIG 1 3.463 -4.335 -0.730 0.00 0.00 -0.292 OA ATOM 33 C LIG 1 1.832 -4.485 1.012 0.00 0.00 +0.091 C ENDBRANCH 6 31 BRANCH 8 34 ATOM 34 C LIG 1 4.792 0.717 -0.750 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 5.763 0.554 0.341 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 7.110 0.946 -0.106 0.00 0.00 +0.088 C ATOM 37 C LIG 1 8.069 1.162 1.072 0.00 0.00 +0.000 C ATOM 38 C LIG 1 9.496 1.413 0.589 0.00 0.00 +0.009 C ATOM 39 C LIG 1 7.581 2.319 1.958 0.00 0.00 +0.006 C ATOM 40 C LIG 1 6.066 2.511 1.884 0.00 0.00 +0.016 C ATOM 41 C LIG 1 5.344 1.198 1.595 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 9