REMARK Name = BDB025197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.503 -0.739 0.774 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.590 0.007 0.008 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.120 1.220 -0.652 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.050 0.861 -1.823 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.052 2.192 -1.178 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.873 2.255 -0.231 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.300 0.870 -0.140 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.910 0.633 -0.141 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.116 1.534 -0.228 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.238 0.849 -0.183 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.959 -0.507 -0.087 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.416 -0.660 -0.051 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.262 -1.770 0.038 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.643 -1.526 0.049 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.176 -0.231 -0.017 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.713 -0.525 0.784 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.907 -1.618 -0.060 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.759 -1.656 1.226 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -4.129 -2.309 1.004 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -4.048 -3.473 0.017 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.584 -3.012 -1.368 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.744 -1.731 -1.344 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.776 -2.700 2.318 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.744 -2.113 2.779 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.191 -3.730 2.961 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.411 -4.118 2.524 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.853 -2.398 2.400 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.932 -1.687 1.572 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.509 1.322 -0.204 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -3.283 0.703 -0.013 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.939 2.656 -0.378 0.00 0.00 +0.034 A ATOM 32 C LIG 1 -2.097 3.710 -0.757 0.00 0.00 +0.025 A ATOM 33 C LIG 1 -2.586 5.014 -0.907 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -3.930 5.281 -0.675 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -4.533 6.881 -0.858 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -4.789 4.256 -0.295 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -4.295 2.955 -0.148 0.00 0.00 +0.025 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6