REMARK Name = BDB036691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.422 -1.958 -1.505 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.620 -1.706 -0.119 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.030 -0.582 0.476 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.275 0.245 -0.350 0.00 0.00 +0.171 A ATOM 5 C LIG 1 2.067 0.032 -1.698 0.00 0.00 +0.068 A ATOM 6 C LIG 1 1.242 1.119 -2.091 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.977 1.925 -1.060 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.622 1.374 0.032 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.648 -1.098 -2.303 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.011 -3.329 -3.375 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.032 -3.105 -1.970 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.434 -2.616 0.608 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.589 -3.456 0.046 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.119 -2.426 1.759 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.691 -3.500 2.398 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.650 -4.473 2.123 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.350 -3.186 3.526 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.217 -1.861 3.591 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.462 -1.335 2.526 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.825 -1.005 4.732 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.265 -1.219 5.123 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.866 0.034 4.400 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 0.761 1.306 -3.380 0.00 0.00 -0.196 N ATOM 24 H LIG 1 0.837 0.555 -4.058 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -0.432 2.414 -3.781 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.844 2.066 -5.129 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 0.101 3.730 -3.499 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.785 2.020 -2.714 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.216 0.695 -2.614 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -3.242 0.346 -1.721 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -3.916 1.304 -0.951 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -3.502 2.635 -1.119 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -2.442 2.994 -1.970 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -4.937 0.960 -0.083 0.00 0.00 -0.327 N ATOM 35 C LIG 1 -5.661 -0.318 -0.196 0.00 0.00 +0.120 C ATOM 36 C LIG 1 -7.082 -0.214 0.409 0.00 0.00 +0.103 C ATOM 37 N LIG 1 -7.152 0.241 1.812 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 -7.323 -0.873 2.740 0.00 0.00 +0.105 C ATOM 39 C LIG 1 -5.966 1.045 2.178 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -5.365 1.857 1.007 0.00 0.00 +0.120 C ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -1.608 -0.302 -3.338 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.487 -0.794 -4.355 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -2.172 4.325 -2.130 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.502 4.860 -0.987 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10