REMARK Name = BDB051737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.472 -1.305 0.454 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -1.436 -1.644 -1.037 0.00 0.00 +0.041 C ATOM 3 C LIG 1 -0.444 -0.747 -1.767 0.00 0.00 +0.109 C ATOM 4 N LIG 1 0.891 -0.768 -1.161 0.00 0.00 -0.301 N ATOM 5 C LIG 1 1.955 -0.494 -2.016 0.00 0.00 +0.219 C ATOM 6 O LIG 1 1.761 -0.286 -3.220 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 0.919 -0.547 0.283 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.062 -1.440 1.031 0.00 0.00 +0.041 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.399 -0.438 -1.512 0.00 0.00 +0.078 C ATOM 10 C LIG 1 3.887 -1.694 -0.780 0.00 0.00 +0.030 C ATOM 11 C LIG 1 4.652 -1.373 0.500 0.00 0.00 +0.110 C ATOM 12 N LIG 1 5.676 -0.318 0.297 0.00 0.00 -0.177 NA ATOM 13 C LIG 1 5.228 0.883 -0.463 0.00 0.00 +0.110 C ATOM 14 C LIG 1 3.736 0.856 -0.772 0.00 0.00 +0.030 C BRANCH 12 15 ATOM 15 S LIG 1 7.238 -0.903 -0.085 0.00 0.00 +0.061 S ATOM 16 O LIG 1 7.259 -1.175 -1.506 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 7.589 -1.925 0.879 0.00 0.00 -0.153 OA BRANCH 15 18 ATOM 18 C LIG 1 8.267 0.506 0.242 0.00 0.00 +0.105 A ATOM 19 C LIG 1 8.909 1.166 -0.809 0.00 0.00 +0.028 A ATOM 20 C LIG 1 9.714 2.271 -0.532 0.00 0.00 +0.002 A ATOM 21 C LIG 1 9.878 2.704 0.785 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.242 2.034 1.832 0.00 0.00 +0.002 A ATOM 23 C LIG 1 8.435 0.929 1.564 0.00 0.00 +0.028 A ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 5 9 BRANCH 1 24 ATOM 24 N LIG 1 -2.354 -2.206 1.183 0.00 0.00 -0.311 N ATOM 25 H LIG 1 -2.164 -3.199 1.093 0.00 0.00 +0.149 HD BRANCH 24 35 ATOM 26 C LIG 1 -4.212 1.996 -0.147 0.00 0.00 +0.173 C ATOM 27 N LIG 1 -5.614 1.690 0.006 0.00 0.00 -0.264 N ATOM 28 C LIG 1 -6.177 0.489 0.319 0.00 0.00 +0.091 A ATOM 29 C LIG 1 -5.566 -0.799 0.583 0.00 0.00 +0.097 A ATOM 30 C LIG 1 -6.412 -1.893 0.682 0.00 0.00 -0.001 A ATOM 31 C LIG 1 -7.895 -1.782 0.420 0.00 0.00 +0.043 C ATOM 32 C LIG 1 -8.498 -0.382 0.704 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -5.772 -3.079 0.935 0.00 0.00 +0.120 A ATOM 34 N LIG 1 -4.438 -3.177 1.100 0.00 0.00 -0.223 NA ATOM 35 C LIG 1 -3.717 -2.050 1.002 0.00 0.00 +0.216 A ATOM 36 N LIG 1 -4.234 -0.845 0.734 0.00 0.00 -0.213 NA ATOM 37 C LIG 1 -7.540 0.704 0.350 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -7.721 2.073 0.040 0.00 0.00 +0.151 A ATOM 39 N LIG 1 -6.529 2.672 -0.181 0.00 0.00 -0.166 NA BRANCH 38 40 ATOM 40 C LIG 1 -8.985 2.819 -0.041 0.00 0.00 +0.262 C ATOM 41 O LIG 1 -10.091 2.329 0.167 0.00 0.00 -0.269 OA ATOM 42 N LIG 1 -8.835 4.137 -0.371 0.00 0.00 -0.324 N ATOM 43 H LIG 1 -9.641 4.739 -0.424 0.00 0.00 +0.145 HD ATOM 44 H LIG 1 -7.896 4.494 -0.506 0.00 0.00 +0.145 HD ENDBRANCH 38 40 ENDBRANCH 24 35 ENDBRANCH 1 24 TORSDOF 6