REMARK Name = BDB036618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.079 -3.483 3.402 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.277 -3.434 4.355 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.893 -2.413 3.048 0.00 0.00 +0.188 A ATOM 4 C LIG 1 1.506 -2.065 1.811 0.00 0.00 +0.068 A ATOM 5 C LIG 1 2.145 -0.867 2.096 0.00 0.00 +0.171 A ATOM 6 C LIG 1 2.873 -0.105 1.180 0.00 0.00 +0.076 A ATOM 7 C LIG 1 2.973 -0.610 -0.121 0.00 0.00 +0.078 A ATOM 8 C LIG 1 2.340 -1.825 -0.434 0.00 0.00 +0.139 A ATOM 9 O LIG 1 1.950 -0.547 3.399 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 1.619 -2.571 0.504 0.00 0.00 +0.062 A ATOM 11 N LIG 1 1.185 -1.522 4.003 0.00 0.00 -0.061 NA BRANCH 8 12 ATOM 12 O LIG 1 2.442 -2.331 -1.704 0.00 0.00 -0.505 OA ATOM 13 H LIG 1 3.172 -1.839 -2.128 0.00 0.00 +0.292 HD ENDBRANCH 8 12 BRANCH 7 14 ATOM 14 N LIG 1 3.609 0.108 -1.173 0.00 0.00 -0.297 N ATOM 15 H LIG 1 2.890 0.446 -1.819 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 4.688 0.914 -1.010 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.714 0.628 -0.143 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.802 -0.178 0.464 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.691 1.552 -0.139 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.286 2.428 -1.058 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.057 2.075 -1.648 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.106 3.686 -1.444 0.00 0.00 +0.040 C ATOM 23 C LIG 1 6.508 5.053 -1.234 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.628 4.584 -0.352 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 S LIG 1 -1.009 -4.248 2.383 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.968 -4.919 3.240 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.222 -5.016 1.442 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 C LIG 1 -3.157 -0.686 0.422 0.00 0.00 -0.030 A ATOM 29 C LIG 1 -2.608 -1.706 -0.375 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -1.965 -2.820 0.189 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -1.875 -2.917 1.583 0.00 0.00 +0.191 A ATOM 32 C LIG 1 -2.475 -1.939 2.389 0.00 0.00 +0.151 A ATOM 33 C LIG 1 -3.083 -0.820 1.813 0.00 0.00 +0.052 A BRANCH 28 37 ATOM 34 C LIG 1 -3.601 3.659 -0.658 0.00 0.00 +0.104 C ATOM 35 N LIG 1 -3.389 2.583 -1.624 0.00 0.00 -0.304 NA ATOM 36 C LIG 1 -2.814 1.374 -1.016 0.00 0.00 +0.098 C ATOM 37 C LIG 1 -3.813 0.550 -0.182 0.00 0.00 +0.102 C ATOM 38 C LIG 1 -5.049 0.248 -1.036 0.00 0.00 +0.258 C ATOM 39 F LIG 1 -4.744 -0.606 -2.049 0.00 0.00 -0.205 F ATOM 40 F LIG 1 -5.995 -0.371 -0.282 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -5.651 1.505 -1.635 0.00 0.00 +0.091 C ATOM 42 C LIG 1 -4.591 2.279 -2.409 0.00 0.00 +0.090 C ENDBRANCH 28 37 BRANCH 30 43 ATOM 43 O LIG 1 -1.456 -3.838 -0.564 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.244 -3.616 -1.953 0.00 0.00 +0.277 C ENDBRANCH 30 43 BRANCH 32 45 ATOM 45 O LIG 1 -2.407 -2.013 3.757 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -3.691 -2.301 4.319 0.00 0.00 +0.277 C ENDBRANCH 32 45 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 10