REMARK Name = BDB020371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.184 0.070 0.439 0.00 0.00 -0.282 N ATOM 2 C LIG 1 1.538 0.984 1.396 0.00 0.00 +0.141 C ATOM 3 C LIG 1 0.218 1.612 0.912 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -0.628 0.718 0.102 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -2.003 0.947 0.138 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -2.458 1.822 0.883 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.056 -0.254 -0.757 0.00 0.00 +0.127 C ATOM 8 C LIG 1 1.574 -0.050 -0.882 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 5.561 -1.915 2.983 0.00 0.00 +0.037 C ATOM 10 C LIG 1 5.241 -1.154 1.705 0.00 0.00 +0.152 C ATOM 11 C LIG 1 4.915 -2.069 0.532 0.00 0.00 +0.231 C ATOM 12 O LIG 1 3.897 -1.350 -0.160 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 3.371 -0.516 0.778 0.00 0.00 +0.282 C ATOM 14 N LIG 1 4.014 -0.359 1.891 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 6.094 -2.355 -0.372 0.00 0.00 -0.004 A ATOM 16 C LIG 1 6.757 -3.591 -0.289 0.00 0.00 +0.026 A ATOM 17 C LIG 1 7.856 -3.870 -1.111 0.00 0.00 +0.052 A ATOM 18 C LIG 1 8.304 -2.908 -2.021 0.00 0.00 +0.019 A ATOM 19 C LIG 1 7.659 -1.675 -2.108 0.00 0.00 +0.002 A ATOM 20 C LIG 1 6.563 -1.401 -1.288 0.00 0.00 +0.007 A BRANCH 17 21 ATOM 21 C LIG 1 8.524 -5.134 -1.010 0.00 0.00 +0.099 C ATOM 22 N LIG 1 9.066 -6.155 -0.912 0.00 0.00 -0.191 NA ENDBRANCH 17 21 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 0.489 2.923 0.142 0.00 0.00 +0.235 C ATOM 24 N LIG 1 0.689 4.029 0.948 0.00 0.00 -0.309 N ATOM 25 H LIG 1 0.276 4.005 1.874 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.572 2.982 -1.084 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 0.777 5.338 0.343 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 1.250 6.313 1.372 0.00 0.00 +0.007 A ATOM 29 S LIG 1 0.210 6.798 2.651 0.00 0.00 -0.100 S ATOM 30 C LIG 1 1.406 7.825 3.316 0.00 0.00 +0.045 A ATOM 31 C LIG 1 2.568 7.814 2.576 0.00 0.00 +0.008 A ATOM 32 C LIG 1 2.480 6.938 1.457 0.00 0.00 +0.013 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 3 23 BRANCH 5 33 ATOM 33 C LIG 1 -2.929 0.056 -0.740 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -4.240 0.685 -0.973 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -4.959 -0.028 -1.089 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -4.409 1.714 -2.008 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -4.852 1.103 -3.354 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -3.696 0.610 -4.215 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -2.679 1.720 -4.453 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -2.169 2.328 -3.151 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -3.304 2.762 -2.227 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -3.136 -1.320 -0.064 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -3.830 -1.267 1.307 0.00 0.00 +0.003 C BRANCH 43 44 ATOM 44 C LIG 1 -3.912 -2.639 1.990 0.00 0.00 +0.015 C BRANCH 44 45 ATOM 45 C LIG 1 -4.899 -3.598 1.306 0.00 0.00 +0.084 C BRANCH 45 46 ATOM 46 N LIG 1 -4.904 -4.940 1.915 0.00 0.00 -0.308 NA ATOM 47 C LIG 1 -5.476 -4.933 3.262 0.00 0.00 +0.104 C ATOM 48 C LIG 1 -5.654 -5.872 1.068 0.00 0.00 +0.104 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 5 33 TORSDOF 14