REMARK Name = BDB036334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.630 -1.545 0.724 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -2.477 -2.810 0.105 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -1.288 -3.538 0.211 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.363 -4.786 -0.496 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.574 -4.980 -1.113 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.220 -2.982 0.955 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.329 -1.731 1.586 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -3.631 -3.672 -0.857 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -1.539 -1.046 1.473 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -3.877 -0.689 0.619 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -4.676 1.134 -2.199 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -5.825 0.469 -1.666 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -6.531 1.179 -0.745 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -6.019 1.874 0.339 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -6.904 2.509 1.224 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -8.269 2.427 0.995 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -8.702 1.704 -0.101 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -9.383 3.192 2.048 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -4.306 1.980 0.708 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -3.808 3.158 0.031 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -4.172 1.845 2.144 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -3.575 0.634 0.015 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -7.865 1.078 -0.963 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.426 0.618 -1.468 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -4.646 -0.598 -4.122 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -4.618 0.871 -3.714 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 0.877 -1.185 2.350 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 2.095 -0.908 1.446 0.00 0.00 -0.034 A ATOM 29 C LIG 1 2.072 -0.052 0.306 0.00 0.00 -0.017 A ATOM 30 C LIG 1 0.831 0.623 -0.206 0.00 0.00 +0.046 C ATOM 31 C LIG 1 3.289 0.117 -0.400 0.00 0.00 +0.116 A ATOM 32 N LIG 1 3.553 0.847 -1.532 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 4.835 0.702 -1.835 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 5.387 -0.082 -0.888 0.00 0.00 -0.243 N ATOM 35 C LIG 1 4.453 -0.510 0.022 0.00 0.00 +0.089 A ATOM 36 C LIG 1 4.505 -1.351 1.130 0.00 0.00 +0.030 A ATOM 37 C LIG 1 3.308 -1.532 1.826 0.00 0.00 +0.007 A BRANCH 34 38 ATOM 38 C LIG 1 6.777 -0.462 -0.991 0.00 0.00 +0.161 C BRANCH 38 39 ATOM 39 C LIG 1 7.677 0.122 0.109 0.00 0.00 +0.107 C BRANCH 39 40 ATOM 40 N LIG 1 7.692 1.591 0.222 0.00 0.00 -0.307 NA ATOM 41 C LIG 1 8.445 2.005 1.408 0.00 0.00 +0.104 C ATOM 42 C LIG 1 8.244 2.238 -0.970 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 0.606 0.008 3.284 0.00 0.00 +0.133 C BRANCH 43 44 ATOM 44 C LIG 1 1.717 0.160 4.290 0.00 0.00 +0.306 C ATOM 45 O LIG 1 1.796 -0.507 5.312 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 2.648 1.077 3.954 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 2.525 1.480 3.072 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 7 27 TORSDOF 11