REMARK Name = BDB052699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.292 1.328 -0.924 0.00 0.00 +0.037 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 5.565 1.173 -0.001 0.00 0.00 -0.017 A ATOM 3 C LIG 1 4.663 1.750 0.903 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.283 1.814 0.632 0.00 0.00 -0.046 A ATOM 5 C LIG 1 2.384 2.444 1.663 0.00 0.00 +0.044 C ATOM 6 C LIG 1 2.789 1.305 -0.591 0.00 0.00 -0.040 A ATOM 7 C LIG 1 3.701 0.722 -1.489 0.00 0.00 +0.005 A ATOM 8 C LIG 1 5.067 0.662 -1.202 0.00 0.00 +0.009 A BRANCH 2 10 ATOM 9 C LIG 1 7.614 -0.021 0.889 0.00 0.00 -0.037 A ATOM 10 C LIG 1 7.003 1.118 0.302 0.00 0.00 -0.015 A ATOM 11 C LIG 1 7.794 2.240 -0.009 0.00 0.00 +0.009 A ATOM 12 C LIG 1 9.164 2.249 0.241 0.00 0.00 +0.001 A ATOM 13 C LIG 1 9.767 1.131 0.803 0.00 0.00 +0.000 A ATOM 14 C LIG 1 9.001 0.008 1.121 0.00 0.00 +0.004 A BRANCH 9 15 ATOM 15 C LIG 1 6.770 -1.242 1.227 0.00 0.00 +0.064 C BRANCH 15 16 ATOM 16 C LIG 1 7.404 -2.350 2.083 0.00 0.00 +0.164 C BRANCH 16 18 ATOM 17 C LIG 1 7.945 -3.972 0.417 0.00 0.00 +0.193 C ATOM 18 O LIG 1 8.432 -3.089 1.418 0.00 0.00 -0.383 OA ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 2 10 ENDBRANCH 1 6 BRANCH 1 19 ATOM 19 C LIG 1 0.692 -0.057 -0.575 0.00 0.00 +0.044 C BRANCH 19 20 ATOM 20 C LIG 1 -0.819 -0.095 -0.587 0.00 0.00 -0.047 A ATOM 21 C LIG 1 -1.554 0.559 0.408 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.950 0.529 0.388 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -3.634 -0.155 -0.618 0.00 0.00 +0.121 A ATOM 24 C LIG 1 -2.907 -0.812 -1.609 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -1.508 -0.783 -1.593 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 O LIG 1 -4.996 -0.101 -0.518 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.753 -0.829 -1.489 0.00 0.00 +0.270 C BRANCH 27 28 ATOM 28 C LIG 1 -7.239 -0.661 -1.169 0.00 0.00 +0.270 C BRANCH 28 29 ATOM 29 O LIG 1 -7.554 -1.461 -0.016 0.00 0.00 -0.486 OA BRANCH 29 30 ATOM 30 C LIG 1 -8.839 -1.222 0.406 0.00 0.00 +0.157 A ATOM 31 C LIG 1 -9.090 -0.250 1.382 0.00 0.00 +0.084 A ATOM 32 CL LIG 1 -7.820 0.707 2.056 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 -10.394 -0.031 1.840 0.00 0.00 +0.027 A ATOM 34 C LIG 1 -11.458 -0.799 1.352 0.00 0.00 -0.047 A ATOM 35 C LIG 1 -12.860 -0.542 1.822 0.00 0.00 +0.044 C ATOM 36 C LIG 1 -11.201 -1.781 0.388 0.00 0.00 +0.027 A ATOM 37 C LIG 1 -9.898 -2.002 -0.071 0.00 0.00 +0.084 A ATOM 38 CL LIG 1 -9.646 -3.259 -1.230 0.00 0.00 -0.080 Cl ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 1 39 ATOM 39 C LIG 1 0.955 1.730 -2.387 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 N LIG 1 1.518 3.022 -2.781 0.00 0.00 -0.329 NA ATOM 41 H LIG 1 1.123 3.309 -3.675 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 1.254 3.735 -2.103 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 14