REMARK Name = BDB043445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.079 1.679 1.829 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.091 0.451 1.148 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.589 1.161 1.674 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.716 0.406 1.247 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.052 -0.590 0.966 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.883 -0.710 0.740 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 2.663 -1.082 -0.744 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.315 -0.179 -1.819 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.013 -0.767 -3.212 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.598 0.081 -4.337 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.120 1.525 -4.252 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.431 2.128 -2.889 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.860 1.288 -1.748 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.367 -0.480 1.111 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 4.443 -0.086 2.500 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 5.370 -0.260 2.764 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.306 -1.686 0.876 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 6.614 -1.291 1.322 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 6.987 -0.700 0.643 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 4.901 -2.948 1.656 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 5.436 -5.284 2.418 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.896 -4.123 1.532 0.00 0.00 -0.015 C ATOM 23 C LIG 1 6.051 -4.605 0.089 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 -1.288 1.805 1.319 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.843 0.965 1.442 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.589 2.672 0.302 0.00 0.00 +0.231 C ATOM 27 O LIG 1 -0.757 3.470 -0.142 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.008 2.644 -0.317 0.00 0.00 +0.154 C BRANCH 28 29 ATOM 29 N LIG 1 -2.877 2.345 -1.760 0.00 0.00 -0.210 NA ATOM 30 H LIG 1 -2.231 3.047 -2.123 0.00 0.00 +0.134 HD BRANCH 29 31 ATOM 31 P LIG 1 -2.331 0.890 -2.268 0.00 0.00 +0.409 P ATOM 32 O LIG 1 -0.875 0.641 -2.041 0.00 0.00 -0.240 OA BRANCH 31 33 ATOM 33 O LIG 1 -3.277 -0.231 -1.603 0.00 0.00 -0.293 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.043 -1.601 -1.903 0.00 0.00 +0.123 C ATOM 35 C LIG 1 -2.000 -2.182 -0.959 0.00 0.00 +0.038 C ATOM 36 C LIG 1 -4.366 -2.339 -1.731 0.00 0.00 +0.038 C ENDBRANCH 33 34 ENDBRANCH 31 33 BRANCH 31 37 ATOM 37 O LIG 1 -2.699 0.773 -3.834 0.00 0.00 -0.293 OA BRANCH 37 38 ATOM 38 C LIG 1 -3.860 1.369 -4.394 0.00 0.00 +0.123 C ATOM 39 C LIG 1 -3.658 1.397 -5.906 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -5.114 0.584 -4.044 0.00 0.00 +0.038 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 -4.097 1.804 0.372 0.00 0.00 +0.063 C BRANCH 41 42 ATOM 42 C LIG 1 -4.801 2.555 1.482 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -4.353 2.480 2.805 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -5.003 3.187 3.818 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.108 3.980 3.518 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.562 4.069 2.204 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.912 3.362 1.191 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 0.140 1.647 3.363 0.00 0.00 +0.087 C BRANCH 48 49 ATOM 49 C LIG 1 -0.471 0.425 3.979 0.00 0.00 +0.053 A ATOM 50 N LIG 1 -1.850 0.342 4.072 0.00 0.00 -0.230 NA ATOM 51 C LIG 1 -2.205 -0.792 4.620 0.00 0.00 +0.156 A ATOM 52 S LIG 1 -0.915 -1.836 5.051 0.00 0.00 -0.061 S ATOM 53 C LIG 1 0.204 -0.676 4.474 0.00 0.00 +0.071 A BRANCH 51 54 ATOM 54 N LIG 1 -3.488 -1.138 4.820 0.00 0.00 -0.338 N ATOM 55 H LIG 1 -4.162 -0.606 4.279 0.00 0.00 +0.144 HD ATOM 56 H LIG 1 -3.693 -2.128 4.858 0.00 0.00 +0.144 HD ENDBRANCH 51 54 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 23