REMARK Name = BDB057149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.621 -1.675 1.984 0.00 0.00 +0.223 C ATOM 2 N LIG 1 0.347 -1.340 1.064 0.00 0.00 -0.264 N ATOM 3 H LIG 1 0.305 -1.728 0.132 0.00 0.00 +0.157 HD ATOM 4 O LIG 1 -0.745 -1.236 3.124 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.374 -0.447 1.223 0.00 0.00 +0.165 A ATOM 6 S LIG 1 1.672 0.388 2.675 0.00 0.00 -0.060 S ATOM 7 C LIG 1 3.010 1.168 1.942 0.00 0.00 +0.077 A ATOM 8 C LIG 1 3.154 0.723 0.644 0.00 0.00 +0.082 A ATOM 9 N LIG 1 2.198 -0.194 0.234 0.00 0.00 -0.225 NA BRANCH 8 10 ATOM 10 C LIG 1 4.163 1.137 -0.335 0.00 0.00 +0.027 A ATOM 11 C LIG 1 5.462 1.667 -0.066 0.00 0.00 +0.028 A ATOM 12 C LIG 1 6.043 1.923 -1.307 0.00 0.00 +0.139 A ATOM 13 N LIG 1 7.263 2.433 -1.558 0.00 0.00 -0.237 NA ATOM 14 C LIG 1 7.965 2.702 -0.436 0.00 0.00 +0.113 A ATOM 15 C LIG 1 7.524 2.489 0.862 0.00 0.00 +0.020 A ATOM 16 N LIG 1 5.159 1.553 -2.281 0.00 0.00 -0.345 N ATOM 17 H LIG 1 5.353 1.630 -3.268 0.00 0.00 +0.167 HD ATOM 18 C LIG 1 6.248 1.957 1.066 0.00 0.00 +0.014 A ATOM 19 C LIG 1 4.017 1.063 -1.708 0.00 0.00 +0.095 A ENDBRANCH 8 10 ENDBRANCH 2 5 BRANCH 1 20 ATOM 20 C LIG 1 -1.597 -2.712 1.448 0.00 0.00 +0.131 C BRANCH 20 23 ATOM 21 C LIG 1 -4.223 -0.633 -0.368 0.00 0.00 +0.048 A ATOM 22 C LIG 1 -3.408 -1.147 0.641 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -2.487 -2.168 0.356 0.00 0.00 -0.037 A ATOM 24 C LIG 1 -2.413 -2.674 -0.949 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.240 -2.165 -1.951 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.148 -1.147 -1.661 0.00 0.00 +0.024 A BRANCH 21 27 ATOM 27 N LIG 1 -5.181 0.375 -0.053 0.00 0.00 -0.221 N ATOM 28 H LIG 1 -4.910 0.998 0.712 0.00 0.00 +0.173 HD BRANCH 27 30 ATOM 29 C LIG 1 -7.568 0.443 -1.265 0.00 0.00 +0.218 C ATOM 30 S LIG 1 -6.775 -0.136 0.217 0.00 0.00 +0.040 S ATOM 31 O LIG 1 -6.850 -1.579 0.253 0.00 0.00 -0.155 OA ATOM 32 O LIG 1 -7.258 0.676 1.314 0.00 0.00 -0.155 OA ENDBRANCH 27 30 ENDBRANCH 21 27 ENDBRANCH 20 23 ENDBRANCH 1 20 TORSDOF 6