REMARK Name = BDB036379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.603 0.328 -0.326 0.00 0.00 -0.022 A ATOM 2 C LIG 1 1.641 0.669 1.046 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.444 0.770 1.752 0.00 0.00 +0.047 A ATOM 4 N LIG 1 0.758 1.096 3.053 0.00 0.00 -0.361 N ATOM 5 H LIG 1 0.077 1.234 3.788 0.00 0.00 +0.165 HD ATOM 6 C LIG 1 2.114 1.205 3.197 0.00 0.00 +0.083 A ATOM 7 C LIG 1 -0.810 0.554 1.168 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -0.859 0.227 -0.196 0.00 0.00 -0.037 A ATOM 9 C LIG 1 2.688 0.948 1.974 0.00 0.00 +0.027 A ATOM 10 C LIG 1 0.338 0.117 -0.920 0.00 0.00 +0.010 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.841 0.141 -1.175 0.00 0.00 +0.145 C BRANCH 11 23 ATOM 12 C LIG 1 4.850 -2.041 0.074 0.00 0.00 +0.191 C ATOM 13 O LIG 1 5.755 -2.546 -0.919 0.00 0.00 -0.470 OA ATOM 14 C LIG 1 6.219 -1.536 -1.711 0.00 0.00 +0.242 A ATOM 15 C LIG 1 5.472 -0.997 -2.740 0.00 0.00 +0.168 A ATOM 16 C LIG 1 6.025 0.017 -3.527 0.00 0.00 +0.055 A ATOM 17 C LIG 1 7.315 0.447 -3.246 0.00 0.00 +0.061 A ATOM 18 C LIG 1 7.996 -0.144 -2.192 0.00 0.00 +0.134 A ATOM 19 CL LIG 1 8.043 1.690 -4.177 0.00 0.00 -0.082 Cl ATOM 20 S LIG 1 3.841 -1.566 -3.025 0.00 0.00 +0.066 S ATOM 21 O LIG 1 3.238 -0.678 -3.999 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 3.893 -2.990 -3.263 0.00 0.00 -0.153 OA ATOM 23 N LIG 1 3.051 -1.281 -1.547 0.00 0.00 -0.169 NA ATOM 24 N LIG 1 7.472 -1.124 -1.415 0.00 0.00 -0.218 NA ATOM 25 C LIG 1 3.400 -2.201 -0.419 0.00 0.00 +0.154 C BRANCH 12 27 ATOM 26 C LIG 1 4.888 -4.325 1.269 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.101 -2.821 1.377 0.00 0.00 +0.042 C ENDBRANCH 12 27 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 8 28 ATOM 28 C LIG 1 -2.186 -0.080 -0.892 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 -3.345 0.844 -0.472 0.00 0.00 -0.034 A ATOM 30 C LIG 1 -3.346 2.220 -0.843 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -2.245 2.833 -1.667 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -4.427 3.022 -0.408 0.00 0.00 +0.116 A ATOM 33 N LIG 1 -4.656 4.357 -0.627 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -5.794 4.685 -0.041 0.00 0.00 -0.065 NA ATOM 35 N LIG 1 -6.289 3.572 0.530 0.00 0.00 -0.247 N ATOM 36 C LIG 1 -7.558 3.650 1.204 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -5.463 2.489 0.355 0.00 0.00 +0.092 A ATOM 38 C LIG 1 -5.495 1.145 0.752 0.00 0.00 -0.017 A ATOM 39 C LIG 1 -4.419 0.355 0.296 0.00 0.00 +0.010 A BRANCH 38 40 ATOM 40 C LIG 1 -6.625 0.609 1.581 0.00 0.00 +0.021 C ATOM 41 C LIG 1 -6.729 0.973 3.045 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -6.364 -0.424 2.656 0.00 0.00 +0.009 C ENDBRANCH 38 40 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 -2.438 -1.604 -0.934 0.00 0.00 +0.133 C BRANCH 43 44 ATOM 44 C LIG 1 -2.329 -2.349 0.379 0.00 0.00 +0.306 C ATOM 45 O LIG 1 -3.287 -2.661 1.070 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -1.068 -2.695 0.722 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -0.378 -2.334 0.131 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 28 43 ENDBRANCH 8 28 TORSDOF 9