REMARK Name = BDB061671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.235 -0.739 -1.591 0.00 0.00 +0.197 C ATOM 2 C LIG 1 0.604 0.618 -1.938 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.730 1.101 -3.067 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.088 1.310 -0.989 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.414 2.225 -1.300 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.013 1.177 0.471 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -0.996 0.190 1.089 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -2.767 0.473 0.703 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -2.921 -0.350 -0.915 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -3.395 -1.790 -0.825 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -2.490 -2.879 -0.906 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -2.930 -4.203 -0.753 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -4.274 -4.476 -0.542 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -5.183 -3.425 -0.473 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -1.030 -2.738 -1.102 0.00 0.00 +0.340 C ATOM 16 O LIG 1 -0.202 -3.236 -0.359 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.771 -2.034 -2.228 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -4.772 -2.082 -0.605 0.00 0.00 -0.011 A ATOM 19 C LIG 1 0.627 -1.808 -2.511 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 -5.802 -1.045 -0.502 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -6.403 -0.705 0.737 0.00 0.00 +0.142 A ATOM 22 C LIG 1 -7.431 0.326 0.839 0.00 0.00 +0.135 A ATOM 23 N LIG 1 -7.808 0.425 2.119 0.00 0.00 -0.049 NA ATOM 24 O LIG 1 -7.044 -0.501 2.808 0.00 0.00 -0.242 OA ATOM 25 C LIG 1 -7.899 1.044 -0.277 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -7.307 0.683 -1.500 0.00 0.00 +0.003 A ATOM 27 N LIG 1 -6.199 -1.202 1.966 0.00 0.00 -0.048 NA ATOM 28 C LIG 1 -6.308 -0.320 -1.609 0.00 0.00 +0.011 A ENDBRANCH 18 20 BRANCH 6 29 ATOM 29 C LIG 1 -0.132 2.589 1.087 0.00 0.00 +0.236 C ATOM 30 N LIG 1 0.338 2.801 2.384 0.00 0.00 -0.306 N ATOM 31 C LIG 1 0.240 4.156 2.901 0.00 0.00 +0.131 C ATOM 32 C LIG 1 1.377 1.974 2.985 0.00 0.00 +0.131 C ATOM 33 O LIG 1 -0.676 3.486 0.432 0.00 0.00 -0.274 OA ENDBRANCH 6 29 BRANCH 1 35 ATOM 34 C LIG 1 3.507 -0.313 -0.740 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.673 -0.572 -1.816 0.00 0.00 -0.300 N ATOM 36 H LIG 1 2.917 -0.128 -2.697 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 3.155 -0.484 0.425 0.00 0.00 -0.274 OA BRANCH 34 41 ATOM 38 C LIG 1 6.139 2.317 1.745 0.00 0.00 +0.109 C ATOM 39 C LIG 1 5.310 1.859 0.575 0.00 0.00 +0.213 C ATOM 40 N LIG 1 5.679 0.674 -0.016 0.00 0.00 -0.290 N ATOM 41 C LIG 1 4.925 0.137 -1.146 0.00 0.00 +0.162 C ATOM 42 C LIG 1 5.739 -1.074 -1.614 0.00 0.00 +0.033 C ATOM 43 C LIG 1 7.139 -0.810 -1.072 0.00 0.00 +0.021 C ATOM 44 C LIG 1 6.874 -0.104 0.247 0.00 0.00 +0.108 C ATOM 45 O LIG 1 4.355 2.524 0.173 0.00 0.00 -0.276 OA ENDBRANCH 34 41 ENDBRANCH 1 35 TORSDOF 4