REMARK Name = BDB013567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.824 -3.573 -2.267 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.706 -3.179 -1.341 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.883 -2.366 -0.209 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.235 -2.119 0.612 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.534 -2.550 0.286 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.696 -3.310 -0.871 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.589 -3.630 -1.661 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.201 -1.711 0.172 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.419 -0.297 -0.286 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 2.969 -0.154 -1.896 0.00 0.00 +0.067 S ATOM 11 O LIG 1 3.930 -1.222 -2.086 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 1.821 -0.033 -2.767 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 3.839 1.372 -1.949 0.00 0.00 +0.182 A ATOM 14 C LIG 1 3.233 2.568 -1.577 0.00 0.00 +0.150 A ATOM 15 C LIG 1 3.912 3.783 -1.745 0.00 0.00 +0.048 A ATOM 16 C LIG 1 5.214 3.805 -2.243 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.828 2.609 -2.599 0.00 0.00 +0.040 A ATOM 18 O LIG 1 1.965 2.677 -1.092 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 1.755 2.098 0.206 0.00 0.00 +0.186 C ATOM 20 C LIG 1 2.862 2.350 1.236 0.00 0.00 +0.053 C ATOM 21 C LIG 1 5.138 1.403 -2.460 0.00 0.00 +0.153 A ATOM 22 F LIG 1 5.773 0.295 -2.865 0.00 0.00 -0.203 F ATOM 23 C LIG 1 1.324 0.633 0.115 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 24 ATOM 24 C LIG 1 -2.685 -2.094 1.190 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -2.822 -0.556 1.171 0.00 0.00 -0.034 A ATOM 26 C LIG 1 -2.813 0.205 2.374 0.00 0.00 -0.017 A ATOM 27 C LIG 1 -2.738 -0.441 3.728 0.00 0.00 +0.046 C ATOM 28 C LIG 1 -2.852 1.611 2.249 0.00 0.00 +0.116 A ATOM 29 N LIG 1 -2.810 2.584 3.216 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 -2.869 3.766 2.619 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 -2.968 3.546 1.295 0.00 0.00 -0.247 N ATOM 32 C LIG 1 -3.057 4.664 0.396 0.00 0.00 +0.175 C ATOM 33 C LIG 1 -2.939 2.211 0.998 0.00 0.00 +0.089 A ATOM 34 C LIG 1 -2.988 1.488 -0.191 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -2.934 0.098 -0.075 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -4.065 -2.723 0.938 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -4.095 -4.204 1.185 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.641 -5.028 0.466 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.517 -4.583 2.339 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.632 -5.558 2.353 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 5 24 TORSDOF 7