REMARK Name = BDB051575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.511 -0.165 -0.446 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.347 0.756 -0.816 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.371 -0.909 -0.274 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.243 -0.166 0.042 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.034 -0.872 0.149 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.199 0.034 -0.257 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.274 1.286 0.640 0.00 0.00 +0.009 C ATOM 8 C LIG 1 0.934 1.631 1.294 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.258 1.248 0.425 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.350 -2.130 -0.392 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.782 -0.793 -0.820 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.772 0.249 -1.401 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -5.185 1.849 -3.163 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -4.301 0.798 -2.681 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -3.351 1.150 -2.601 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.404 -1.590 0.352 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.092 -0.795 1.485 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.758 -1.789 2.465 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -6.015 -1.219 3.862 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -6.156 0.293 3.844 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.890 0.964 3.317 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.156 0.152 2.244 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.534 -0.733 -0.421 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 4.027 -1.435 0.836 0.00 0.00 -0.017 A ATOM 25 C LIG 1 4.894 -0.804 1.743 0.00 0.00 +0.026 A ATOM 26 C LIG 1 5.329 -1.469 2.890 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 6.387 -0.674 3.990 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 4.912 -2.771 3.152 0.00 0.00 +0.020 A ATOM 29 C LIG 1 4.058 -3.415 2.259 0.00 0.00 +0.002 A ATOM 30 C LIG 1 3.622 -2.754 1.108 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 4.516 0.208 -0.890 0.00 0.00 -0.370 OA BRANCH 31 32 ATOM 32 C LIG 1 5.532 -0.374 -1.720 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 C LIG 1 5.078 -0.414 -3.183 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 N LIG 1 4.859 0.915 -3.714 0.00 0.00 -0.279 N ATOM 35 H LIG 1 4.045 1.436 -3.417 0.00 0.00 +0.152 HD ATOM 36 C LIG 1 5.879 1.673 -4.202 0.00 0.00 +0.400 C ATOM 37 O LIG 1 7.016 1.278 -4.408 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 5.434 2.937 -4.407 0.00 0.00 -0.454 OA ATOM 39 C LIG 1 6.431 3.825 -4.914 0.00 0.00 +0.282 C ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 6 23 TORSDOF 12