REMARK Name = BDB019983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.220 -0.775 0.754 0.00 0.00 +0.039 A ATOM 2 C LIG 1 0.665 0.554 0.649 0.00 0.00 +0.036 A ATOM 3 C LIG 1 1.992 0.922 0.917 0.00 0.00 +0.031 A ATOM 4 C LIG 1 2.862 -0.124 1.278 0.00 0.00 +0.028 A ATOM 5 C LIG 1 2.452 -1.470 1.370 0.00 0.00 -0.025 A ATOM 6 C LIG 1 1.115 -1.784 1.108 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.433 2.225 0.812 0.00 0.00 -0.319 N ATOM 8 C LIG 1 1.558 3.408 0.572 0.00 0.00 +0.178 C ATOM 9 C LIG 1 2.362 4.557 1.205 0.00 0.00 +0.033 C ATOM 10 C LIG 1 3.807 4.149 0.986 0.00 0.00 +0.021 C ATOM 11 C LIG 1 3.781 2.643 1.215 0.00 0.00 +0.106 C BRANCH 8 12 ATOM 12 C LIG 1 1.250 3.704 -0.914 0.00 0.00 +0.408 C ATOM 13 F LIG 1 0.545 4.859 -1.023 0.00 0.00 -0.169 F ATOM 14 F LIG 1 0.489 2.738 -1.477 0.00 0.00 -0.169 F ATOM 15 F LIG 1 2.365 3.845 -1.664 0.00 0.00 -0.169 F ENDBRANCH 8 12 ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 N LIG 1 -2.145 -0.201 0.743 0.00 0.00 -0.304 N ATOM 17 H LIG 1 -1.890 0.666 1.187 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -1.190 -1.151 0.456 0.00 0.00 +0.245 C ATOM 19 O LIG 1 -1.450 -2.261 0.008 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 -3.536 -0.376 0.370 0.00 0.00 +0.107 C BRANCH 20 27 ATOM 21 C LIG 1 -2.758 2.885 -3.466 0.00 0.00 +0.047 C ATOM 22 C LIG 1 -3.436 1.677 -2.896 0.00 0.00 -0.015 A ATOM 23 C LIG 1 -4.387 0.985 -3.646 0.00 0.00 +0.126 A ATOM 24 F LIG 1 -4.685 1.394 -4.888 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -5.040 -0.128 -3.131 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -4.752 -0.562 -1.837 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -3.811 0.119 -1.044 0.00 0.00 -0.027 A ATOM 28 C LIG 1 -3.163 1.244 -1.591 0.00 0.00 +0.011 A ENDBRANCH 20 27 BRANCH 20 29 ATOM 29 C LIG 1 -4.385 0.275 1.440 0.00 0.00 +0.014 C ATOM 30 C LIG 1 -4.453 1.773 1.645 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -5.675 1.025 1.184 0.00 0.00 +0.006 C ENDBRANCH 20 29 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 5 32 ATOM 32 C LIG 1 3.442 -2.542 1.775 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 N LIG 1 3.480 -3.637 0.829 0.00 0.00 -0.313 N ATOM 34 C LIG 1 2.977 -4.927 1.046 0.00 0.00 +0.204 A ATOM 35 N LIG 1 2.379 -5.420 2.070 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 2.281 -4.713 2.795 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 3.259 -5.607 -0.143 0.00 0.00 -0.320 N ATOM 38 C LIG 1 2.758 -6.929 -0.427 0.00 0.00 +0.152 C ATOM 39 C LIG 1 3.850 -4.747 -1.053 0.00 0.00 +0.106 A ATOM 40 C LIG 1 3.998 -3.555 -0.461 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8