REMARK Name = BDB049450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.849 -1.156 -1.321 0.00 0.00 -0.264 N ATOM 2 C LIG 1 -2.558 -1.493 -0.752 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -2.137 -2.840 -0.835 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -0.892 -3.252 -0.325 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -0.043 -2.362 0.326 0.00 0.00 +0.036 A ATOM 6 N LIG 1 1.210 -2.822 0.761 0.00 0.00 -0.299 N ATOM 7 H LIG 1 1.243 -3.800 1.060 0.00 0.00 +0.154 HD ATOM 8 C LIG 1 2.394 -2.140 1.020 0.00 0.00 +0.130 A ATOM 9 N LIG 1 3.387 -2.849 1.734 0.00 0.00 -0.199 N ATOM 10 C LIG 1 4.639 -2.284 1.993 0.00 0.00 +0.178 A ATOM 11 N LIG 1 4.955 -1.007 1.616 0.00 0.00 -0.211 NA ATOM 12 C LIG 1 4.039 -0.313 0.985 0.00 0.00 +0.127 A ATOM 13 N LIG 1 4.323 1.007 0.659 0.00 0.00 -0.307 N ATOM 14 C LIG 1 3.275 2.023 0.530 0.00 0.00 +0.138 C ATOM 15 C LIG 1 3.311 2.412 -0.946 0.00 0.00 +0.138 C ATOM 16 C LIG 1 4.819 2.481 -1.166 0.00 0.00 +0.058 C ATOM 17 O LIG 1 2.697 3.654 -1.260 0.00 0.00 -0.371 OA ATOM 18 C LIG 1 1.294 3.720 -0.994 0.00 0.00 +0.187 C ATOM 19 C LIG 1 0.527 2.771 -1.866 0.00 0.00 -0.000 C ATOM 20 C LIG 1 -0.448 1.923 -1.490 0.00 0.00 +0.011 C ATOM 21 C LIG 1 -1.011 1.761 -0.104 0.00 0.00 +0.256 C ATOM 22 O LIG 1 -2.018 0.743 -0.064 0.00 0.00 -0.486 OA ATOM 23 C LIG 1 5.333 1.246 -0.404 0.00 0.00 +0.103 C ATOM 24 C LIG 1 5.351 -3.256 2.659 0.00 0.00 +0.105 A ATOM 25 CL LIG 1 6.938 -3.183 3.248 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 4.485 -4.353 2.767 0.00 0.00 +0.157 A ATOM 27 N LIG 1 3.292 -4.129 2.211 0.00 0.00 -0.170 NA ATOM 28 C LIG 1 2.717 -0.908 0.594 0.00 0.00 +0.087 A ATOM 29 C LIG 1 -0.463 -1.034 0.421 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -2.970 -3.854 -1.566 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -4.427 -3.555 -1.350 0.00 0.00 +0.101 C ATOM 32 C LIG 1 -1.667 -0.577 -0.146 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -4.726 -2.145 -1.783 0.00 0.00 +0.220 C ATOM 34 O LIG 1 -5.745 -1.918 -2.436 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 35 ATOM 35 C LIG 1 -4.245 0.226 -1.596 0.00 0.00 +0.149 C BRANCH 35 38 ATOM 36 C LIG 1 -5.843 -0.792 0.936 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -5.515 0.648 0.666 0.00 0.00 -0.046 A ATOM 38 C LIG 1 -4.796 1.091 -0.465 0.00 0.00 -0.027 A ATOM 39 C LIG 1 -4.616 2.486 -0.631 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -5.080 3.409 0.305 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.753 2.962 1.431 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.971 1.597 1.606 0.00 0.00 +0.003 A ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 23 43 ATOM 43 C LIG 1 6.733 1.446 0.179 0.00 0.00 +0.178 C BRANCH 43 44 ATOM 44 O LIG 1 7.660 1.769 -0.856 0.00 0.00 -0.393 OA ATOM 45 H LIG 1 8.538 1.812 -0.436 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 23 43 TORSDOF 4