REMARK Name = BDB064389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.415 1.302 -0.385 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.720 0.578 -0.059 0.00 0.00 +0.105 C BRANCH 2 4 ATOM 3 C LIG 1 -4.146 0.862 -0.725 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -2.798 0.933 -0.968 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -2.616 0.908 -1.964 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -4.902 0.887 -1.693 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -4.588 0.736 0.726 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -12.011 0.520 3.409 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -10.807 0.670 2.534 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -9.983 -0.323 2.021 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -10.166 -1.782 2.319 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -8.939 0.236 1.168 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -8.005 -0.529 0.332 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -6.748 -0.280 0.260 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -6.103 0.825 0.962 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -6.652 2.167 0.593 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -7.990 2.497 0.743 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -8.043 3.843 0.396 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -9.267 4.666 0.247 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -6.829 4.282 0.139 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -5.960 3.241 0.272 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -8.964 1.618 1.231 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -10.289 2.228 2.082 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -8.543 -1.644 -0.509 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -7.725 -2.751 -0.775 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -8.196 -3.801 -1.569 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -9.480 -3.739 -2.107 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -10.063 -5.033 -3.079 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -10.294 -2.633 -1.867 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -9.824 -1.581 -1.075 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 0.249 0.842 -1.684 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 0.604 -0.573 -1.631 0.00 0.00 -0.344 N ATOM 33 H LIG 1 0.313 -1.084 -2.462 0.00 0.00 +0.146 HD BRANCH 32 34 ATOM 34 C LIG 1 1.849 -1.008 -1.175 0.00 0.00 +0.027 A ATOM 35 C LIG 1 2.193 -2.353 -1.372 0.00 0.00 +0.023 A ATOM 36 C LIG 1 3.395 -2.884 -0.889 0.00 0.00 +0.006 A ATOM 37 C LIG 1 4.284 -2.082 -0.168 0.00 0.00 -0.043 A ATOM 38 C LIG 1 3.931 -0.750 0.073 0.00 0.00 +0.006 A ATOM 39 C LIG 1 2.727 -0.227 -0.417 0.00 0.00 +0.023 A BRANCH 37 40 ATOM 40 C LIG 1 5.574 -2.657 0.369 0.00 0.00 +0.070 C BRANCH 40 41 ATOM 41 C LIG 1 6.828 -1.952 -0.111 0.00 0.00 -0.043 A ATOM 42 C LIG 1 7.731 -1.409 0.823 0.00 0.00 +0.010 A ATOM 43 C LIG 1 8.879 -0.793 0.353 0.00 0.00 -0.018 A ATOM 44 C LIG 1 10.002 -0.167 1.108 0.00 0.00 +0.144 C ATOM 45 N LIG 1 10.847 0.366 0.048 0.00 0.00 -0.282 N ATOM 46 C LIG 1 10.409 -0.031 -1.208 0.00 0.00 +0.248 C ATOM 47 O LIG 1 10.958 0.122 -2.282 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 9.128 -0.719 -1.015 0.00 0.00 +0.042 A ATOM 49 C LIG 1 8.272 -1.246 -1.960 0.00 0.00 +0.013 A ATOM 50 C LIG 1 7.112 -1.870 -1.496 0.00 0.00 +0.005 A BRANCH 45 51 ATOM 51 C LIG 1 12.186 0.872 0.327 0.00 0.00 +0.163 C ATOM 52 C LIG 1 13.226 -0.259 0.280 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.981 -1.421 0.603 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.513 0.117 -0.032 0.00 0.00 -0.255 N ATOM 55 H LIG 1 15.201 -0.623 -0.027 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.998 1.388 -0.212 0.00 0.00 +0.219 C ATOM 57 O LIG 1 16.204 1.594 -0.323 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 13.990 2.512 -0.168 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.607 2.030 -0.577 0.00 0.00 +0.041 C ENDBRANCH 45 51 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 11