REMARK Name = BDB006235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.566 0.111 -0.489 0.00 0.00 -0.232 N ATOM 2 C LIG 1 0.406 -0.693 -0.544 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.628 0.223 -0.570 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.099 0.371 -0.679 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.298 1.814 -0.372 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.061 2.510 -0.305 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.837 3.708 -0.259 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.057 1.467 -0.368 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.256 1.420 -0.199 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.587 2.434 -0.422 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.931 3.601 0.300 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.046 4.296 1.303 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.213 4.172 0.133 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.172 3.582 -0.683 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.857 2.409 -1.346 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.033 1.652 -2.350 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.588 1.841 -1.218 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.774 -0.628 0.245 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -2.740 -0.609 1.662 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.013 0.436 2.464 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.427 -1.608 2.383 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.131 -2.615 1.728 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.952 -3.821 2.639 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -4.170 -2.650 0.344 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.500 -1.667 -0.387 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.415 -0.989 -1.701 0.00 0.00 +0.145 A ATOM 27 C LIG 1 2.940 -0.212 -0.635 0.00 0.00 +0.107 A ATOM 28 C LIG 1 3.842 0.358 0.284 0.00 0.00 +0.036 A ATOM 29 C LIG 1 5.213 0.085 0.204 0.00 0.00 -0.028 A ATOM 30 C LIG 1 5.669 -0.763 -0.809 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.782 -1.284 -1.757 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 32 C LIG 1 3.042 -1.814 -3.905 0.00 0.00 +0.277 C ATOM 33 O LIG 1 2.518 -1.368 -2.659 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.170 0.653 1.216 0.00 0.00 +0.139 C BRANCH 34 35 ATOM 35 N LIG 1 6.359 -0.268 2.311 0.00 0.00 -0.314 N ATOM 36 H LIG 1 5.610 -0.907 2.543 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 7.387 -0.105 3.199 0.00 0.00 +0.325 C ATOM 38 O LIG 1 8.265 0.741 3.125 0.00 0.00 -0.280 OA ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 0.291 -2.197 -0.436 0.00 0.00 +0.032 C ATOM 40 C LIG 1 -0.123 -2.863 -1.747 0.00 0.00 +0.014 C ATOM 41 C LIG 1 1.456 -2.923 0.230 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 7