REMARK Name = BDB043316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.995 0.593 0.782 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.426 0.148 0.606 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.510 0.968 1.216 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.174 -0.216 0.178 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.018 -1.131 -0.626 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.663 -0.435 0.082 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.902 -1.792 0.789 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.154 -2.571 0.341 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.263 -3.898 1.105 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.568 -4.634 0.791 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.117 -4.339 -0.606 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.000 -4.041 -1.595 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.171 -2.823 -1.179 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.839 0.573 0.258 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.963 0.972 1.630 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.068 0.166 2.164 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.662 1.822 -0.647 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.755 1.435 -2.022 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.695 1.297 -2.233 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.700 2.919 -0.346 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -3.256 4.887 -1.095 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.595 4.163 -1.254 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -5.742 5.129 -0.940 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.223 -0.067 0.328 0.00 0.00 -0.303 N ATOM 25 H LIG 1 2.112 -0.773 -0.397 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 3.442 0.162 0.915 0.00 0.00 +0.217 C ATOM 27 O LIG 1 3.582 0.945 1.850 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 4.570 -0.687 0.342 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 5.929 0.012 0.524 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 6.108 1.170 -0.434 0.00 0.00 -0.047 A ATOM 31 C LIG 1 5.843 2.483 -0.025 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.990 3.546 -0.918 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.404 3.305 -2.227 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.667 2.002 -2.646 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.519 0.938 -1.754 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.523 -2.050 1.059 0.00 0.00 +0.048 C BRANCH 36 37 ATOM 37 C LIG 1 5.356 -3.114 0.383 0.00 0.00 -0.047 A ATOM 38 C LIG 1 4.940 -3.674 -0.833 0.00 0.00 +0.003 A ATOM 39 C LIG 1 5.713 -4.651 -1.463 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.906 -5.079 -0.883 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.325 -4.532 0.328 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.554 -3.556 0.960 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 0.946 2.063 0.336 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 0.241 2.950 1.320 0.00 0.00 +0.051 A ATOM 45 N LIG 1 -1.040 2.610 1.733 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 -1.494 3.519 2.570 0.00 0.00 +0.156 A ATOM 47 S LIG 1 -0.430 4.814 2.923 0.00 0.00 -0.084 S ATOM 48 C LIG 1 0.735 4.115 1.877 0.00 0.00 +0.070 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18