REMARK Name = BDB006612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.191 -0.271 -0.199 0.00 0.00 -0.229 N ATOM 2 C LIG 1 1.070 -0.590 0.594 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.006 -0.170 -0.159 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.487 -0.117 -0.185 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -1.751 0.400 -1.559 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.550 0.646 -2.283 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.389 1.067 -3.416 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.505 0.264 -1.368 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.825 0.183 -1.438 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.077 0.553 -2.074 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -4.194 0.155 -1.306 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -5.498 0.320 -1.815 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -5.657 0.866 -3.072 0.00 0.00 +0.168 A ATOM 14 O LIG 1 -6.980 0.933 -3.373 0.00 0.00 -0.354 OA ATOM 15 N LIG 1 -7.721 0.431 -2.314 0.00 0.00 -0.082 NA ATOM 16 C LIG 1 -4.604 1.272 -3.878 0.00 0.00 +0.051 A ATOM 17 C LIG 1 -6.826 0.070 -1.385 0.00 0.00 +0.088 A ATOM 18 C LIG 1 -7.277 -0.512 -0.100 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -3.313 1.104 -3.347 0.00 0.00 +0.027 A ENDBRANCH 5 10 BRANCH 4 20 ATOM 20 C LIG 1 -1.881 0.815 0.946 0.00 0.00 -0.022 A ATOM 21 C LIG 1 -1.764 2.214 0.847 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.134 3.040 1.911 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.625 2.479 3.087 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -3.079 3.495 4.397 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.749 1.098 3.208 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.380 0.270 2.144 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 6.164 -0.098 0.779 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.850 -0.692 -0.382 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 4.536 -0.743 -0.691 0.00 0.00 +0.247 A ATOM 30 C LIG 1 3.551 -0.253 0.141 0.00 0.00 +0.145 A ATOM 31 C LIG 1 3.988 0.357 1.291 0.00 0.00 +0.149 A ATOM 32 N LIG 1 5.286 0.433 1.642 0.00 0.00 -0.201 NA BRANCH 27 34 ATOM 33 C LIG 1 8.387 -0.535 0.214 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.480 -0.008 1.173 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 4.166 -1.445 -1.818 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 5.221 -1.603 -2.760 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.036 -1.366 1.889 0.00 0.00 +0.032 C ATOM 38 C LIG 1 1.173 -0.496 3.134 0.00 0.00 +0.014 C ATOM 39 C LIG 1 1.982 -2.565 1.920 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6