REMARK Name = BDB036641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.628 -1.241 0.652 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.183 -0.159 -0.082 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.778 0.058 -1.405 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.841 -0.826 -1.937 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.272 -1.885 -1.254 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.380 -2.453 -2.205 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.451 -1.817 -3.381 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.347 -0.782 -3.200 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.685 -2.109 0.074 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.550 -2.404 2.740 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.090 -1.351 1.948 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.143 0.659 0.573 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.153 0.431 1.571 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.077 1.485 0.048 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.758 2.352 0.868 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.640 2.478 1.866 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.657 3.124 0.232 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.569 2.705 -1.031 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.606 1.694 -1.207 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.433 3.296 -2.176 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.932 3.324 -2.023 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.300 2.379 -3.002 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.500 -3.525 -2.100 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.043 -3.686 -2.948 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.440 -3.836 -0.745 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.560 -4.371 0.273 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.567 -4.629 -1.194 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.077 -2.248 -0.262 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.794 -1.489 -1.207 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.295 -0.236 -0.834 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -3.089 0.274 0.458 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -2.381 -0.496 1.386 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -1.902 -1.762 1.037 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -2.947 -2.022 -2.460 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -3.756 -1.317 -3.395 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -1.207 -2.460 1.986 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -2.088 -2.990 2.984 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -3.640 1.632 0.840 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 -5.105 1.661 0.828 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 -5.630 3.021 1.048 0.00 0.00 +0.121 C ATOM 41 C LIG 1 -7.004 2.826 1.690 0.00 0.00 +0.181 C ATOM 42 F LIG 1 -6.997 3.401 2.926 0.00 0.00 -0.244 F ATOM 43 C LIG 1 -7.154 1.325 1.855 0.00 0.00 +0.053 C ATOM 44 C LIG 1 -5.714 0.842 1.882 0.00 0.00 +0.087 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11