REMARK Name = BDB038505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.856 0.024 0.633 0.00 0.00 -0.012 A ATOM 2 C LIG 1 2.504 -0.236 0.887 0.00 0.00 +0.052 A ATOM 3 C LIG 1 1.591 0.809 0.911 0.00 0.00 +0.129 A ATOM 4 N LIG 1 1.977 2.090 0.692 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 3.274 2.360 0.410 0.00 0.00 +0.047 A ATOM 6 C LIG 1 4.230 1.347 0.393 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.224 0.604 1.165 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.420 -0.591 1.455 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.009 -1.722 1.593 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.846 -0.269 1.609 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -2.012 1.100 1.429 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -3.267 1.672 1.536 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.350 0.833 1.832 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -4.180 -0.563 2.005 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -2.899 -1.120 1.895 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -0.693 1.732 1.128 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -5.362 -1.441 2.344 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 O LIG 1 -6.511 -1.157 1.545 0.00 0.00 -0.373 OA BRANCH 18 19 ATOM 19 C LIG 1 -6.371 -1.598 0.187 0.00 0.00 +0.182 C BRANCH 19 20 ATOM 20 C LIG 1 -7.723 -1.458 -0.506 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -7.786 -1.700 -2.037 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -7.709 -0.169 -2.216 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -8.266 -0.030 -0.783 0.00 0.00 +0.024 C BRANCH 20 24 ATOM 24 N LIG 1 -8.798 -2.232 0.131 0.00 0.00 -0.323 NA ATOM 25 H LIG 1 -8.917 -1.956 1.108 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -8.609 -3.232 0.164 0.00 0.00 +0.119 HD ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 5.618 -1.436 -0.492 0.00 0.00 +0.030 A ATOM 28 C LIG 1 4.845 -1.073 0.639 0.00 0.00 -0.007 A ATOM 29 C LIG 1 5.026 -1.800 1.838 0.00 0.00 +0.012 A ATOM 30 C LIG 1 5.933 -2.856 1.919 0.00 0.00 +0.039 A ATOM 31 C LIG 1 6.667 -3.203 0.799 0.00 0.00 +0.124 A ATOM 32 F LIG 1 7.539 -4.216 0.870 0.00 0.00 -0.205 F ATOM 33 C LIG 1 6.518 -2.512 -0.397 0.00 0.00 +0.050 A BRANCH 27 36 ATOM 34 C LIG 1 7.857 0.052 -2.076 0.00 0.00 +0.152 C ATOM 35 N LIG 1 6.485 -0.121 -2.472 0.00 0.00 -0.317 N ATOM 36 C LIG 1 5.479 -0.755 -1.780 0.00 0.00 +0.164 A ATOM 37 N LIG 1 4.367 -0.629 -2.482 0.00 0.00 -0.129 NA ATOM 38 N LIG 1 4.653 0.046 -3.644 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 5.928 0.345 -3.622 0.00 0.00 +0.225 A ENDBRANCH 27 36 ENDBRANCH 1 28 BRANCH 5 40 ATOM 40 C LIG 1 3.669 3.790 0.125 0.00 0.00 +0.038 C ATOM 41 C LIG 1 2.744 4.684 -0.671 0.00 0.00 +0.010 C ATOM 42 C LIG 1 4.024 4.202 -1.288 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 9