REMARK Name = BDB022214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.221 -1.539 -1.067 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -1.624 -1.369 -0.597 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.646 -2.179 -1.129 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.967 -1.986 -0.695 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -4.277 -1.026 0.272 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -3.281 -0.231 0.834 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -2.323 -3.196 -2.078 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -3.367 -4.045 -2.628 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -1.016 -3.437 -2.464 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -0.667 -4.327 -3.238 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -1.963 -0.424 0.397 0.00 0.00 +0.035 A ATOM 12 C LIG 1 0.025 -2.543 -1.919 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.743 -0.655 -0.597 0.00 0.00 -0.332 N ATOM 14 H LIG 1 0.378 0.279 -0.390 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 3.005 -1.494 -0.200 0.00 0.00 +0.038 C ATOM 16 C LIG 1 2.145 -0.549 -1.032 0.00 0.00 +0.154 C BRANCH 16 17 ATOM 17 C LIG 1 2.615 0.916 -0.849 0.00 0.00 +0.233 C ATOM 18 N LIG 1 3.884 1.190 -1.317 0.00 0.00 -0.311 N ATOM 19 H LIG 1 4.480 0.423 -1.600 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 1.885 1.774 -0.351 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 4.492 2.499 -1.131 0.00 0.00 +0.073 C ATOM 22 C LIG 1 5.699 2.690 -2.045 0.00 0.00 +0.022 C ATOM 23 C LIG 1 6.861 2.018 -1.315 0.00 0.00 +0.002 C ATOM 24 C LIG 1 6.452 1.933 0.155 0.00 0.00 +0.002 C ATOM 25 C LIG 1 5.106 2.644 0.260 0.00 0.00 +0.022 C ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 26 ATOM 26 N LIG 1 -3.532 0.707 1.853 0.00 0.00 -0.313 N ATOM 27 H LIG 1 -2.862 1.474 1.859 0.00 0.00 +0.152 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.542 0.769 2.840 0.00 0.00 +0.053 A ATOM 29 C LIG 1 -5.002 2.001 3.340 0.00 0.00 +0.110 A ATOM 30 C LIG 1 -6.029 1.986 4.276 0.00 0.00 +0.148 A ATOM 31 CL LIG 1 -6.691 3.416 4.974 0.00 0.00 -0.061 Cl ATOM 32 N LIG 1 -6.624 0.864 4.741 0.00 0.00 -0.242 NA ATOM 33 C LIG 1 -6.172 -0.304 4.250 0.00 0.00 +0.114 A ATOM 34 C LIG 1 -5.158 -0.398 3.312 0.00 0.00 +0.044 A BRANCH 29 35 ATOM 35 C LIG 1 -4.437 3.236 2.899 0.00 0.00 +0.104 C ATOM 36 N LIG 1 -3.937 4.214 2.524 0.00 0.00 -0.191 NA ENDBRANCH 29 35 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 7