REMARK Name = BDB031174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.026 -0.527 -0.301 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.741 -1.469 -1.270 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -1.682 -2.895 -0.906 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -1.938 -3.660 -2.216 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -2.686 -2.642 -3.065 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.961 -1.345 -2.709 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.084 -0.843 0.895 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.351 -3.215 -0.293 0.00 0.00 +0.128 A ATOM 9 N LIG 1 0.019 -2.682 0.920 0.00 0.00 -0.344 N ATOM 10 H LIG 1 -0.544 -2.021 1.447 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 1.295 -3.098 1.199 0.00 0.00 +0.040 A ATOM 12 C LIG 1 1.627 -3.921 0.147 0.00 0.00 +0.134 A ATOM 13 N LIG 1 0.609 -3.986 -0.767 0.00 0.00 -0.239 NA BRANCH 11 14 ATOM 14 C LIG 1 2.048 -2.665 2.405 0.00 0.00 +0.090 C BRANCH 14 15 ATOM 15 C LIG 1 2.305 -1.175 2.430 0.00 0.00 -0.041 A ATOM 16 C LIG 1 3.190 -0.594 1.504 0.00 0.00 +0.013 A ATOM 17 C LIG 1 3.428 0.788 1.498 0.00 0.00 -0.009 A ATOM 18 C LIG 1 2.772 1.590 2.440 0.00 0.00 +0.009 A ATOM 19 C LIG 1 1.894 1.023 3.366 0.00 0.00 +0.001 A ATOM 20 C LIG 1 1.660 -0.351 3.360 0.00 0.00 +0.004 A BRANCH 17 21 ATOM 21 C LIG 1 4.355 1.387 0.537 0.00 0.00 +0.042 A ATOM 22 C LIG 1 5.482 2.173 0.744 0.00 0.00 +0.053 A ATOM 23 C LIG 1 6.062 2.581 2.052 0.00 0.00 +0.067 C ATOM 24 N LIG 1 6.120 2.602 -0.412 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 5.489 2.136 -1.464 0.00 0.00 +0.156 A ATOM 26 S LIG 1 4.107 1.177 -1.153 0.00 0.00 -0.075 S ENDBRANCH 17 21 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 -4.057 -2.613 -2.660 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -4.351 -1.677 -2.603 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.315 0.935 -0.729 0.00 0.00 +0.164 C BRANCH 29 32 ATOM 30 C LIG 1 -6.067 0.979 -0.163 0.00 0.00 +0.109 C ATOM 31 C LIG 1 -4.767 0.742 -0.884 0.00 0.00 +0.211 C ATOM 32 N LIG 1 -3.659 1.230 -0.222 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -3.745 1.285 0.786 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -4.714 0.145 -1.956 0.00 0.00 -0.276 OA ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 -1.237 1.948 -0.231 0.00 0.00 -0.011 C ATOM 36 C LIG 1 0.150 1.531 -0.761 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -1.561 3.346 -0.802 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -1.157 2.068 1.302 0.00 0.00 +0.013 C ENDBRANCH 29 35 ENDBRANCH 1 29 TORSDOF 8