REMARK Name = BDB036302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.454 -0.206 -0.672 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.044 -1.512 -0.909 0.00 0.00 -0.040 A ATOM 3 C LIG 1 1.090 -2.001 -1.762 0.00 0.00 +0.036 C ATOM 4 C LIG 1 1.242 -3.445 -1.265 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -0.148 -3.897 -0.806 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.749 -2.595 -0.371 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -1.880 -2.412 0.411 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -2.333 -1.111 0.667 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -1.597 -0.023 0.127 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 0.288 0.982 -1.244 0.00 0.00 +0.145 C BRANCH 10 25 ATOM 11 C LIG 1 2.970 1.127 1.439 0.00 0.00 +0.189 C ATOM 12 O LIG 1 4.079 1.967 1.076 0.00 0.00 -0.485 OA ATOM 13 C LIG 1 4.839 1.575 0.009 0.00 0.00 +0.155 A ATOM 14 C LIG 1 4.344 1.438 -1.288 0.00 0.00 +0.148 A ATOM 15 C LIG 1 5.181 0.969 -2.309 0.00 0.00 +0.033 A ATOM 16 C LIG 1 6.519 0.680 -2.050 0.00 0.00 +0.010 A ATOM 17 C LIG 1 7.056 0.889 -0.775 0.00 0.00 -0.014 A ATOM 18 C LIG 1 8.418 0.644 -0.529 0.00 0.00 +0.008 A ATOM 19 C LIG 1 8.970 0.870 0.731 0.00 0.00 +0.001 A ATOM 20 C LIG 1 8.169 1.346 1.760 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.813 1.588 1.530 0.00 0.00 +0.012 A ATOM 22 S LIG 1 2.717 1.961 -1.742 0.00 0.00 +0.065 S ATOM 23 O LIG 1 2.480 1.471 -3.087 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 2.587 3.371 -1.446 0.00 0.00 -0.153 OA ATOM 25 N LIG 1 1.676 1.094 -0.712 0.00 0.00 -0.169 NA ATOM 26 C LIG 1 6.221 1.358 0.268 0.00 0.00 +0.026 A ATOM 27 C LIG 1 1.695 1.552 0.706 0.00 0.00 +0.154 C BRANCH 11 29 ATOM 28 C LIG 1 4.152 -0.882 2.494 0.00 0.00 +0.007 C ATOM 29 C LIG 1 3.192 -0.401 1.414 0.00 0.00 +0.042 C ENDBRANCH 11 29 ENDBRANCH 10 25 ENDBRANCH 1 10 BRANCH 8 30 ATOM 30 C LIG 1 -3.556 -0.803 1.536 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -4.600 0.140 0.907 0.00 0.00 -0.034 A ATOM 32 C LIG 1 -5.101 0.018 -0.423 0.00 0.00 -0.017 A ATOM 33 C LIG 1 -4.641 -1.031 -1.395 0.00 0.00 +0.046 C ATOM 34 C LIG 1 -6.058 0.973 -0.844 0.00 0.00 +0.116 A ATOM 35 N LIG 1 -6.684 1.115 -2.059 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 -7.507 2.151 -1.988 0.00 0.00 -0.065 NA ATOM 37 N LIG 1 -7.405 2.658 -0.748 0.00 0.00 -0.247 N ATOM 38 C LIG 1 -8.207 3.797 -0.386 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -6.505 1.967 0.017 0.00 0.00 +0.089 A ATOM 40 C LIG 1 -6.053 2.095 1.327 0.00 0.00 +0.030 A ATOM 41 C LIG 1 -5.098 1.166 1.747 0.00 0.00 +0.007 A ENDBRANCH 30 31 BRANCH 30 42 ATOM 42 C LIG 1 -4.209 -1.950 2.333 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 -5.242 -2.756 1.599 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -6.427 -2.488 1.496 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -4.755 -3.888 1.059 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -5.537 -4.292 0.625 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 30 42 ENDBRANCH 8 30 TORSDOF 8