REMARK Name = BDB036738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 0.166 0.813 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.228 1.036 1.517 0.00 0.00 +0.235 C ATOM 3 O LIG 1 1.086 1.040 2.937 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -0.196 1.478 3.399 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -1.296 0.544 2.866 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -1.234 0.580 1.332 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.316 -0.192 0.741 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -2.485 -1.490 1.048 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -3.550 -1.919 0.388 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.061 -0.874 -0.340 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -3.284 0.242 -0.121 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.234 -0.985 -1.187 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -5.721 0.100 -1.928 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -6.853 -0.047 -2.733 0.00 0.00 +0.145 A ATOM 15 F LIG 1 -7.282 1.019 -3.426 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -7.520 -1.264 -2.820 0.00 0.00 +0.111 A ATOM 17 CL LIG 1 -8.912 -1.431 -3.817 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -7.039 -2.342 -2.086 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -7.652 -3.533 -2.141 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -5.910 -2.211 -1.277 0.00 0.00 +0.050 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 2.650 0.547 1.135 0.00 0.00 +0.249 C ATOM 22 N LIG 1 2.941 0.762 -0.207 0.00 0.00 -0.283 N ATOM 23 H LIG 1 2.164 1.088 -0.777 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 3.415 0.052 1.957 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 C LIG 1 4.139 0.481 -0.893 0.00 0.00 +0.035 A ATOM 26 C LIG 1 5.296 0.000 -0.274 0.00 0.00 +0.039 A ATOM 27 C LIG 1 6.447 -0.249 -1.054 0.00 0.00 +0.021 A ATOM 28 C LIG 1 6.463 -0.026 -2.433 0.00 0.00 -0.011 A ATOM 29 C LIG 1 7.741 -0.353 -2.999 0.00 0.00 +0.016 A ATOM 30 C LIG 1 8.641 -0.803 -2.063 0.00 0.00 +0.046 A ATOM 31 C LIG 1 5.286 0.463 -3.041 0.00 0.00 +0.011 A ATOM 32 S LIG 1 7.968 -0.840 -0.497 0.00 0.00 -0.097 S ATOM 33 C LIG 1 4.144 0.711 -2.269 0.00 0.00 +0.024 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 35 ATOM 34 C LIG 1 0.199 -0.764 -1.390 0.00 0.00 +0.194 C ATOM 35 O LIG 1 0.228 0.434 -0.609 0.00 0.00 -0.374 OA ENDBRANCH 1 35 BRANCH 5 36 ATOM 36 O LIG 1 -1.066 -0.782 3.365 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -1.727 -1.381 2.959 0.00 0.00 +0.210 HD ENDBRANCH 5 36 BRANCH 4 38 ATOM 38 C LIG 1 -0.173 1.524 4.929 0.00 0.00 +0.190 C BRANCH 38 39 ATOM 39 O LIG 1 -1.369 2.126 5.417 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -1.330 2.059 6.388 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 8