REMARK Name = BDB019440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 0.502 1.559 0.00 0.00 +0.145 C ATOM 2 N LIG 1 -1.376 0.146 1.079 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -1.565 -0.168 -0.253 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.588 -0.248 -1.007 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.379 0.334 2.111 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.609 0.601 3.405 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.264 1.143 2.931 0.00 0.00 +0.063 C ENDROOT BRANCH 1 9 ATOM 8 N LIG 1 0.791 -1.853 2.117 0.00 0.00 -0.072 NA ATOM 9 C LIG 1 0.992 -0.657 1.619 0.00 0.00 +0.155 C BRANCH 8 11 ATOM 10 C LIG 1 -0.604 -3.386 3.072 0.00 0.00 +0.313 C ATOM 11 O LIG 1 -0.513 -2.062 2.560 0.00 0.00 -0.396 OA ENDBRANCH 8 11 BRANCH 9 12 ATOM 12 N LIG 1 2.279 -0.436 1.161 0.00 0.00 -0.324 N ATOM 13 H LIG 1 2.796 -1.311 1.210 0.00 0.00 +0.148 HD BRANCH 12 14 ATOM 14 C LIG 1 2.542 0.250 -0.093 0.00 0.00 +0.138 C BRANCH 14 15 ATOM 15 C LIG 1 4.019 0.171 -0.412 0.00 0.00 -0.030 A ATOM 16 C LIG 1 4.464 -0.459 -1.581 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.829 -0.523 -1.878 0.00 0.00 +0.009 A ATOM 18 C LIG 1 6.775 0.044 -1.015 0.00 0.00 -0.010 A ATOM 19 C LIG 1 6.330 0.674 0.155 0.00 0.00 +0.009 A ATOM 20 C LIG 1 4.966 0.740 0.452 0.00 0.00 +0.006 A BRANCH 18 21 ATOM 21 C LIG 1 8.200 -0.040 -1.329 0.00 0.00 +0.042 A ATOM 22 C LIG 1 9.014 -1.149 -1.519 0.00 0.00 +0.053 A ATOM 23 C LIG 1 8.619 -2.578 -1.406 0.00 0.00 +0.067 C ATOM 24 N LIG 1 10.335 -0.861 -1.836 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 10.504 0.441 -1.879 0.00 0.00 +0.156 A ATOM 26 S LIG 1 9.124 1.395 -1.546 0.00 0.00 -0.075 S ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 6 27 ATOM 27 O LIG 1 -2.274 1.540 4.242 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.335 2.385 3.764 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -2.991 -0.591 -0.737 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 -4.063 0.339 -0.366 0.00 0.00 -0.281 N ATOM 31 C LIG 1 -4.077 1.690 -0.679 0.00 0.00 +0.248 C ATOM 32 O LIG 1 -3.185 2.372 -1.142 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -5.401 2.198 -0.303 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -6.147 1.135 0.204 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -7.444 1.340 0.640 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -7.971 2.635 0.555 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.206 3.698 0.040 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -5.898 3.483 -0.398 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -5.341 -0.119 0.163 0.00 0.00 +0.144 C ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 C LIG 1 -2.989 -1.023 -2.234 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -4.225 -1.849 -2.605 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -2.830 0.124 -3.236 0.00 0.00 +0.009 C ENDBRANCH 29 40 ENDBRANCH 3 29 TORSDOF 10