REMARK Name = BDB036378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.006 1.573 -2.057 0.00 0.00 +0.010 A ATOM 2 C LIG 1 1.480 2.871 -2.058 0.00 0.00 +0.128 A ATOM 3 O LIG 1 2.777 3.231 -2.325 0.00 0.00 -0.491 OA ATOM 4 C LIG 1 2.837 4.627 -1.956 0.00 0.00 +0.234 C ATOM 5 C LIG 1 1.423 5.208 -1.950 0.00 0.00 +0.080 C ATOM 6 C LIG 1 0.652 3.954 -1.798 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -0.688 3.782 -1.488 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -1.207 2.478 -1.446 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -0.362 1.396 -1.789 0.00 0.00 +0.012 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.902 0.376 -2.249 0.00 0.00 +0.148 C BRANCH 10 22 ATOM 11 C LIG 1 2.184 -0.762 1.483 0.00 0.00 +0.191 C ATOM 12 O LIG 1 3.557 -0.393 1.609 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 4.491 -1.266 1.162 0.00 0.00 +0.242 A ATOM 14 C LIG 1 4.531 -1.885 -0.070 0.00 0.00 +0.168 A ATOM 15 C LIG 1 5.598 -2.750 -0.365 0.00 0.00 +0.055 A ATOM 16 C LIG 1 6.583 -2.969 0.584 0.00 0.00 +0.061 A ATOM 17 C LIG 1 6.476 -2.307 1.791 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 7.897 -4.023 0.262 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 3.361 -1.626 -1.340 0.00 0.00 +0.066 S ATOM 20 O LIG 1 4.126 -1.405 -2.550 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 2.401 -2.710 -1.276 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 2.525 -0.192 -0.999 0.00 0.00 -0.168 NA ATOM 23 N LIG 1 5.459 -1.462 2.091 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 1.588 -0.244 0.166 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 2.103 -2.524 3.318 0.00 0.00 +0.007 C ATOM 26 C LIG 1 1.812 -2.212 1.854 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 -2.645 2.232 -0.979 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -2.708 1.032 -0.003 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -2.236 1.161 1.333 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -1.772 2.478 1.899 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -2.154 -0.013 2.115 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -1.690 -0.162 3.397 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -1.774 -1.438 3.724 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -2.259 -2.098 2.655 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -2.353 -3.531 2.735 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -2.554 -1.250 1.614 0.00 0.00 +0.092 A ATOM 37 C LIG 1 -3.093 -1.406 0.327 0.00 0.00 -0.017 A ATOM 38 C LIG 1 -3.128 -0.236 -0.459 0.00 0.00 +0.010 A BRANCH 37 39 ATOM 39 C LIG 1 -3.534 -2.747 -0.173 0.00 0.00 +0.021 C ATOM 40 C LIG 1 -4.745 -3.425 0.429 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -4.819 -2.883 -0.965 0.00 0.00 +0.009 C ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 -3.610 2.140 -2.175 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 -3.919 3.509 -2.728 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -3.343 4.011 -3.680 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -4.898 4.152 -2.057 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -5.302 3.644 -1.329 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 27 42 ENDBRANCH 8 27 TORSDOF 9