REMARK Name = BDB048935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.451 -2.122 -1.589 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -0.328 -1.890 -2.385 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.863 -2.591 -2.149 0.00 0.00 -0.027 A ATOM 4 C LIG 1 0.906 -3.525 -1.103 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.227 -3.773 -0.325 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.410 -3.078 -0.573 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.592 -1.420 -1.903 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -6.950 -0.590 0.092 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -5.460 -0.388 0.131 0.00 0.00 -0.044 A ATOM 10 C LIG 1 -4.831 0.352 1.154 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -3.432 0.504 1.131 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.663 -0.081 0.126 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -3.284 -0.840 -0.863 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -4.671 -0.978 -0.871 0.00 0.00 +0.050 A BRANCH 10 15 ATOM 15 C LIG 1 -5.609 1.026 2.264 0.00 0.00 +0.046 C BRANCH 15 16 ATOM 16 C LIG 1 -5.957 2.470 1.910 0.00 0.00 +0.125 C BRANCH 16 17 ATOM 17 C LIG 1 -6.743 3.119 3.014 0.00 0.00 +0.305 C ATOM 18 O LIG 1 -7.091 2.620 4.070 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -7.057 4.397 2.724 0.00 0.00 -0.481 OA ATOM 20 H LIG 1 -7.559 4.705 3.507 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 21 ATOM 21 C LIG 1 2.094 -2.314 -2.973 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 N LIG 1 2.892 -1.275 -2.366 0.00 0.00 -0.306 N ATOM 23 H LIG 1 2.482 -0.356 -2.297 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 3.927 -1.566 -1.510 0.00 0.00 +0.261 C ATOM 25 O LIG 1 4.306 -2.714 -1.300 0.00 0.00 -0.269 OA BRANCH 24 26 ATOM 26 C LIG 1 4.486 -0.405 -0.833 0.00 0.00 +0.108 A ATOM 27 N LIG 1 4.947 -0.436 0.474 0.00 0.00 -0.339 N ATOM 28 C LIG 1 4.913 -1.614 1.320 0.00 0.00 +0.149 C ATOM 29 C LIG 1 5.405 0.805 0.866 0.00 0.00 +0.050 A ATOM 30 C LIG 1 5.255 1.656 -0.230 0.00 0.00 +0.005 A ATOM 31 C LIG 1 5.656 3.004 -0.105 0.00 0.00 +0.030 A ATOM 32 C LIG 1 6.187 3.454 1.105 0.00 0.00 +0.042 A ATOM 33 C LIG 1 6.331 2.594 2.186 0.00 0.00 +0.022 A ATOM 34 CL LIG 1 6.671 5.100 1.257 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 5.945 1.254 2.085 0.00 0.00 +0.028 A ATOM 36 C LIG 1 4.703 0.889 -1.306 0.00 0.00 -0.013 A ATOM 37 C LIG 1 4.449 1.405 -2.683 0.00 0.00 +0.047 C ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 9