REMARK Name = BDB054633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.096 -0.040 0.791 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.417 -0.993 0.865 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -0.834 0.030 0.254 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.034 -0.962 0.683 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.382 -0.939 0.119 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.283 -2.092 0.606 0.00 0.00 +0.040 C ATOM 7 C LIG 1 1.458 -3.384 0.716 0.00 0.00 +0.009 C ATOM 8 C LIG 1 0.230 -3.221 1.621 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.142 -1.766 1.888 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -0.507 0.897 -0.552 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.125 0.940 0.404 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -2.806 2.335 1.018 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -3.198 4.712 0.952 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.459 3.436 0.296 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -3.071 3.470 -0.648 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.505 0.391 0.835 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.749 1.201 0.431 0.00 0.00 -0.005 C ATOM 18 C LIG 1 -7.022 0.534 0.994 0.00 0.00 +0.032 C ATOM 19 C LIG 1 -8.258 0.811 0.142 0.00 0.00 +0.160 C ATOM 20 O LIG 1 -8.181 2.105 -0.439 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.139 2.212 -1.410 0.00 0.00 +0.160 C ATOM 22 C LIG 1 -5.899 1.376 -1.081 0.00 0.00 +0.032 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.506 -2.238 -0.333 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 4.503 -3.265 0.178 0.00 0.00 -0.017 A ATOM 25 C LIG 1 4.654 -4.492 -0.485 0.00 0.00 +0.026 A ATOM 26 C LIG 1 5.564 -5.439 -0.013 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 5.733 -6.941 -0.836 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 6.334 -5.180 1.118 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.195 -3.963 1.784 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.285 -3.012 1.317 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 4.150 -0.956 -0.415 0.00 0.00 -0.370 OA BRANCH 31 32 ATOM 32 C LIG 1 4.952 -0.805 -1.594 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 C LIG 1 5.574 0.589 -1.590 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 N LIG 1 4.563 1.622 -1.661 0.00 0.00 -0.279 N ATOM 35 H LIG 1 3.725 1.523 -1.101 0.00 0.00 +0.152 HD ATOM 36 C LIG 1 4.863 2.898 -2.027 0.00 0.00 +0.400 C ATOM 37 O LIG 1 5.926 3.266 -2.503 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 3.800 3.695 -1.764 0.00 0.00 -0.454 OA ATOM 39 C LIG 1 4.002 5.064 -2.112 0.00 0.00 +0.282 C ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 6 23 TORSDOF 12