REMARK Name = BDB036372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.962 -0.294 0.432 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.642 0.022 0.021 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.472 -0.113 0.870 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.230 -0.558 2.165 0.00 0.00 -0.040 A ATOM 5 C LIG 1 -1.207 -0.834 3.268 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.286 -0.885 4.493 0.00 0.00 +0.009 C ATOM 7 C LIG 1 1.073 -1.386 3.993 0.00 0.00 +0.036 C ATOM 8 C LIG 1 1.069 -0.875 2.585 0.00 0.00 -0.044 A ATOM 9 C LIG 1 2.160 -0.759 1.738 0.00 0.00 +0.008 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.089 -0.136 -0.591 0.00 0.00 +0.060 C BRANCH 10 11 ATOM 11 C LIG 1 3.381 1.331 -0.964 0.00 0.00 -0.034 A ATOM 12 C LIG 1 3.804 2.328 -0.038 0.00 0.00 -0.017 A ATOM 13 C LIG 1 3.958 2.077 1.434 0.00 0.00 +0.046 C ATOM 14 C LIG 1 4.045 3.627 -0.551 0.00 0.00 +0.116 A ATOM 15 N LIG 1 4.446 4.771 0.098 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 4.543 5.747 -0.793 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 4.207 5.232 -1.989 0.00 0.00 -0.247 N ATOM 18 C LIG 1 4.215 6.084 -3.147 0.00 0.00 +0.175 C ATOM 19 C LIG 1 3.883 3.905 -1.903 0.00 0.00 +0.089 A ATOM 20 C LIG 1 3.476 2.950 -2.830 0.00 0.00 +0.030 A ATOM 21 C LIG 1 3.232 1.667 -2.332 0.00 0.00 +0.007 A ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 4.400 -0.899 -0.334 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 4.208 -2.363 -0.632 0.00 0.00 +0.308 C ATOM 24 O LIG 1 4.182 -2.826 -1.764 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.045 -3.074 0.517 0.00 0.00 -0.465 OA BRANCH 25 27 ATOM 26 C LIG 1 2.249 -4.641 0.087 0.00 0.00 +0.048 C ATOM 27 C LIG 1 3.733 -4.464 0.350 0.00 0.00 +0.229 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 3 28 ATOM 28 C LIG 1 -1.857 0.177 0.344 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 N LIG 1 -2.535 -1.052 -0.128 0.00 0.00 -0.169 NA ATOM 30 S LIG 1 -2.639 -1.297 -1.791 0.00 0.00 +0.066 S ATOM 31 O LIG 1 -1.370 -0.928 -2.381 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 -3.212 -2.608 -2.013 0.00 0.00 -0.153 OA ATOM 33 C LIG 1 -3.817 -0.144 -2.404 0.00 0.00 +0.168 A ATOM 34 C LIG 1 -4.786 0.456 -1.617 0.00 0.00 +0.242 A ATOM 35 N LIG 1 -5.643 1.380 -2.115 0.00 0.00 -0.218 NA ATOM 36 C LIG 1 -5.548 1.691 -3.431 0.00 0.00 +0.134 A ATOM 37 C LIG 1 -4.617 1.127 -4.285 0.00 0.00 +0.061 A ATOM 38 CL LIG 1 -4.557 1.563 -5.941 0.00 0.00 -0.082 Cl ATOM 39 O LIG 1 -4.984 0.255 -0.286 0.00 0.00 -0.470 OA ATOM 40 C LIG 1 -5.040 -1.124 0.095 0.00 0.00 +0.191 C ATOM 41 C LIG 1 -3.732 0.196 -3.762 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -3.680 -1.510 0.701 0.00 0.00 +0.154 C BRANCH 40 43 ATOM 43 C LIG 1 -6.153 -1.288 1.141 0.00 0.00 +0.042 C ATOM 44 C LIG 1 -7.532 -1.001 0.561 0.00 0.00 +0.007 C ENDBRANCH 40 43 ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 9