REMARK Name = BDB013417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.471 0.194 -1.412 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.059 1.003 -2.490 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.925 1.227 -3.700 0.00 0.00 +0.044 C ATOM 4 C LIG 1 1.181 1.649 -2.417 0.00 0.00 +0.004 A ATOM 5 C LIG 1 2.015 1.476 -1.310 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.641 0.652 -0.236 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.389 0.026 -0.305 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.812 -0.522 -1.403 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -2.923 1.075 0.981 0.00 0.00 +0.191 C ATOM 10 O LIG 1 -3.312 -0.290 1.197 0.00 0.00 -0.470 OA ATOM 11 C LIG 1 -4.624 -0.580 1.020 0.00 0.00 +0.242 A ATOM 12 C LIG 1 -5.241 -0.713 -0.204 0.00 0.00 +0.167 A ATOM 13 C LIG 1 -6.585 -1.112 -0.234 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -7.250 -1.385 0.956 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -6.545 -1.243 2.135 0.00 0.00 +0.115 A ATOM 16 S LIG 1 -4.487 -0.337 -1.742 0.00 0.00 +0.066 S ATOM 17 O LIG 1 -4.272 -1.591 -2.432 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -5.320 0.696 -2.328 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.989 0.379 -1.434 0.00 0.00 -0.169 NA ATOM 20 N LIG 1 -5.253 -0.852 2.190 0.00 0.00 -0.220 NA ATOM 21 C LIG 1 -3.022 1.523 -0.487 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -4.849 2.655 1.768 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.474 2.058 2.033 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.603 0.508 0.946 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 3.970 -0.073 0.574 0.00 0.00 -0.037 A ATOM 26 C LIG 1 5.133 0.491 1.137 0.00 0.00 +0.036 A ATOM 27 C LIG 1 6.386 -0.049 0.809 0.00 0.00 +0.113 A ATOM 28 N LIG 1 7.644 0.314 1.208 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 8.512 -0.500 0.622 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 7.809 -1.366 -0.132 0.00 0.00 -0.247 N ATOM 31 C LIG 1 8.506 -2.370 -0.890 0.00 0.00 +0.175 C ATOM 32 C LIG 1 6.462 -1.132 -0.058 0.00 0.00 +0.089 A ATOM 33 C LIG 1 5.335 -1.724 -0.631 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.091 -1.173 -0.294 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 2.064 -0.113 2.249 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 1.994 -1.619 2.267 0.00 0.00 +0.306 C ATOM 37 O LIG 1 1.613 -2.360 1.378 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 2.356 -2.127 3.463 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 2.257 -3.096 3.353 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 6 24 TORSDOF 8