REMARK Name = BDB022255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.705 -0.798 0.784 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.932 -1.119 0.004 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.211 -2.447 -0.367 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -4.365 -2.715 -1.119 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -5.244 -1.690 -1.482 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -5.000 -0.369 -1.105 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -2.331 -3.493 0.041 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.612 -4.872 -0.325 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -1.213 -3.238 0.816 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -0.435 -4.101 1.221 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -3.846 -0.105 -0.361 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -0.934 -1.828 1.159 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -1.457 0.556 1.031 0.00 0.00 -0.331 N ATOM 14 H LIG 1 -1.442 1.037 0.128 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 -0.384 1.154 1.876 0.00 0.00 +0.086 C ATOM 16 C LIG 1 -0.601 2.684 1.847 0.00 0.00 +0.039 C ATOM 17 C LIG 1 -0.551 0.699 3.338 0.00 0.00 +0.039 C BRANCH 15 21 ATOM 18 C LIG 1 3.508 0.335 0.208 0.00 0.00 +0.067 A ATOM 19 C LIG 1 3.195 0.201 1.554 0.00 0.00 +0.137 A ATOM 20 N LIG 1 1.992 0.456 2.123 0.00 0.00 -0.236 NA ATOM 21 C LIG 1 1.017 0.881 1.300 0.00 0.00 +0.152 A ATOM 22 N LIG 1 1.194 1.082 -0.024 0.00 0.00 -0.236 NA ATOM 23 C LIG 1 2.424 0.802 -0.520 0.00 0.00 +0.137 A BRANCH 18 30 ATOM 24 C LIG 1 7.247 1.695 -1.228 0.00 0.00 +0.039 C ATOM 25 C LIG 1 6.640 0.465 -1.899 0.00 0.00 +0.133 C ATOM 26 O LIG 1 7.359 -0.689 -1.433 0.00 0.00 -0.371 OA ATOM 27 C LIG 1 6.564 -1.610 -0.674 0.00 0.00 +0.133 C ATOM 28 C LIG 1 7.518 -2.573 0.020 0.00 0.00 +0.039 C ATOM 29 C LIG 1 5.657 -0.896 0.350 0.00 0.00 +0.136 C ATOM 30 N LIG 1 4.753 0.057 -0.324 0.00 0.00 -0.323 N ATOM 31 C LIG 1 5.104 0.400 -1.710 0.00 0.00 +0.136 C ENDBRANCH 18 30 ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 6 32 ATOM 32 N LIG 1 -5.948 0.619 -1.433 0.00 0.00 -0.313 N ATOM 33 H LIG 1 -6.465 0.404 -2.284 0.00 0.00 +0.152 HD BRANCH 32 34 ATOM 34 C LIG 1 -6.261 1.856 -0.824 0.00 0.00 +0.053 A ATOM 35 C LIG 1 -6.747 2.940 -1.579 0.00 0.00 +0.110 A ATOM 36 C LIG 1 -6.990 4.140 -0.923 0.00 0.00 +0.148 A ATOM 37 CL LIG 1 -7.586 5.547 -1.721 0.00 0.00 -0.061 Cl ATOM 38 N LIG 1 -6.790 4.343 0.398 0.00 0.00 -0.242 NA ATOM 39 C LIG 1 -6.324 3.297 1.105 0.00 0.00 +0.114 A ATOM 40 C LIG 1 -6.048 2.060 0.546 0.00 0.00 +0.044 A BRANCH 35 41 ATOM 41 C LIG 1 -6.983 2.814 -2.982 0.00 0.00 +0.104 C ATOM 42 N LIG 1 -7.175 2.650 -4.115 0.00 0.00 -0.191 NA ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 6 32 TORSDOF 7