REMARK Name = BDB021030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.142 5.147 -1.746 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -3.593 3.903 -1.259 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.690 3.662 -1.639 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -4.427 2.827 -1.079 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.798 1.675 -0.620 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.568 1.750 0.170 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.001 0.400 0.439 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.643 -0.774 0.112 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -1.844 -1.829 0.490 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.729 -1.371 1.029 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.922 -0.786 -0.568 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.818 -0.004 1.022 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.663 0.526 -0.349 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -5.632 2.885 -1.307 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.222 0.865 1.544 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.557 0.811 1.050 0.00 0.00 +0.010 A ATOM 17 C LIG 1 2.521 1.692 1.576 0.00 0.00 +0.072 A ATOM 18 N LIG 1 3.794 1.713 1.155 0.00 0.00 -0.246 NA ATOM 19 C LIG 1 4.203 0.839 0.198 0.00 0.00 +0.083 A ATOM 20 C LIG 1 3.339 -0.060 -0.411 0.00 0.00 +0.044 A ATOM 21 C LIG 1 2.150 2.583 2.572 0.00 0.00 +0.028 A ATOM 22 C LIG 1 0.850 2.629 3.075 0.00 0.00 +0.003 A ATOM 23 C LIG 1 2.009 -0.066 0.040 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -0.112 1.769 2.563 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.612 0.973 -0.117 0.00 0.00 +0.038 A ATOM 26 C LIG 1 6.531 -0.050 -0.233 0.00 0.00 +0.118 A ATOM 27 N LIG 1 7.733 0.544 -0.490 0.00 0.00 -0.274 N ATOM 28 C LIG 1 8.996 -0.116 -0.712 0.00 0.00 +0.172 C ATOM 29 N LIG 1 7.677 1.888 -0.506 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 6.390 2.146 -0.252 0.00 0.00 +0.144 A ENDBRANCH 19 25 BRANCH 20 31 ATOM 31 C LIG 1 3.747 -1.002 -1.501 0.00 0.00 +0.374 C ATOM 32 F LIG 1 4.515 -0.430 -2.470 0.00 0.00 -0.204 F ATOM 33 F LIG 1 4.442 -2.082 -1.046 0.00 0.00 -0.204 F ENDBRANCH 20 31 ENDBRANCH 12 15 BRANCH 9 34 ATOM 34 C LIG 1 -2.136 -3.291 0.345 0.00 0.00 +0.061 C ATOM 35 C LIG 1 -2.328 -3.768 -1.093 0.00 0.00 +0.086 C ATOM 36 C LIG 1 -3.174 -5.007 -0.910 0.00 0.00 +0.250 C ATOM 37 F LIG 1 -3.778 -5.376 -2.052 0.00 0.00 -0.206 F ATOM 38 F LIG 1 -2.410 -6.039 -0.488 0.00 0.00 -0.206 F ATOM 39 C LIG 1 -4.174 -4.625 0.160 0.00 0.00 +0.076 C ATOM 40 C LIG 1 -3.357 -3.784 1.140 0.00 0.00 +0.017 C ENDBRANCH 9 34 TORSDOF 4