REMARK Name = BDB036675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.593 -0.597 -0.672 0.00 0.00 -0.196 N ATOM 2 H LIG 1 1.239 -0.701 -1.454 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 10 ATOM 3 C LIG 1 -4.643 -0.775 0.546 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -3.643 -0.335 1.455 0.00 0.00 +0.142 A ATOM 5 C LIG 1 -2.285 -0.306 1.091 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -1.916 -0.721 -0.203 0.00 0.00 +0.068 A ATOM 7 C LIG 1 -2.919 -1.139 -1.059 0.00 0.00 +0.171 A ATOM 8 O LIG 1 -2.377 -1.499 -2.251 0.00 0.00 -0.353 OA ATOM 9 N LIG 1 -1.005 -1.341 -2.201 0.00 0.00 -0.061 NA ATOM 10 C LIG 1 -0.734 -0.861 -0.982 0.00 0.00 +0.188 A ATOM 11 C LIG 1 -4.275 -1.178 -0.743 0.00 0.00 +0.076 A BRANCH 3 12 ATOM 12 N LIG 1 -5.986 -0.792 1.006 0.00 0.00 -0.297 N ATOM 13 H LIG 1 -6.041 -0.286 1.893 0.00 0.00 +0.154 HD BRANCH 12 18 ATOM 14 C LIG 1 -8.642 -2.770 -0.336 0.00 0.00 +0.064 A ATOM 15 N LIG 1 -9.280 -1.987 0.542 0.00 0.00 -0.177 NA ATOM 16 N LIG 1 -8.300 -1.227 1.059 0.00 0.00 -0.264 N ATOM 17 H LIG 1 -8.546 -0.537 1.756 0.00 0.00 +0.190 HD ATOM 18 C LIG 1 -7.054 -1.484 0.546 0.00 0.00 +0.119 A ATOM 19 C LIG 1 -7.252 -2.500 -0.360 0.00 0.00 +0.068 A BRANCH 14 21 ATOM 20 C LIG 1 -10.285 -3.162 -2.187 0.00 0.00 +0.010 C ATOM 21 C LIG 1 -9.389 -3.787 -1.129 0.00 0.00 +0.054 C ENDBRANCH 14 21 ENDBRANCH 12 18 ENDBRANCH 3 12 BRANCH 4 22 ATOM 22 O LIG 1 -4.121 0.059 2.689 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 -3.156 0.416 3.672 0.00 0.00 +0.277 C ENDBRANCH 4 22 ENDBRANCH 1 10 BRANCH 1 24 ATOM 24 S LIG 1 1.070 0.455 0.532 0.00 0.00 +0.081 S ATOM 25 O LIG 1 0.353 1.701 0.350 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 0.977 -0.299 1.768 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 2.786 0.812 0.224 0.00 0.00 +0.191 A ATOM 28 C LIG 1 3.585 1.253 1.292 0.00 0.00 +0.151 A ATOM 29 C LIG 1 4.950 1.501 1.073 0.00 0.00 +0.058 A ATOM 30 C LIG 1 5.545 1.315 -0.188 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.712 0.906 -1.242 0.00 0.00 +0.058 A ATOM 32 C LIG 1 3.343 0.683 -1.051 0.00 0.00 +0.151 A BRANCH 30 33 ATOM 33 C LIG 1 6.981 1.559 -0.422 0.00 0.00 +0.094 A ATOM 34 N LIG 1 7.313 2.023 -1.649 0.00 0.00 -0.149 NA ATOM 35 N LIG 1 8.623 2.281 -1.973 0.00 0.00 -0.154 NA ATOM 36 C LIG 1 9.596 2.071 -1.066 0.00 0.00 +0.061 A ATOM 37 C LIG 1 11.003 2.374 -1.470 0.00 0.00 +0.067 C ATOM 38 C LIG 1 9.300 1.593 0.200 0.00 0.00 +0.027 A ATOM 39 C LIG 1 7.971 1.331 0.526 0.00 0.00 +0.032 A ENDBRANCH 30 33 BRANCH 28 40 ATOM 40 O LIG 1 2.966 1.476 2.492 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 3.772 1.697 3.642 0.00 0.00 +0.277 C ENDBRANCH 28 40 BRANCH 32 42 ATOM 42 O LIG 1 2.579 0.275 -2.112 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 2.550 1.246 -3.166 0.00 0.00 +0.277 C ENDBRANCH 32 42 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10