REMARK Name = BDB031637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.823 2.172 -1.804 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.145 2.077 -0.951 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.842 2.535 -0.844 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -1.581 3.100 -0.048 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.519 1.363 -1.873 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.003 2.531 0.222 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -11.532 0.693 1.635 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -10.203 0.867 0.972 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -9.023 0.174 1.206 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -8.885 -0.895 2.250 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -7.957 0.616 0.314 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -6.637 -0.009 0.171 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -5.540 0.655 0.132 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -5.478 2.112 0.167 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -6.212 2.766 -0.959 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -7.565 2.563 -1.185 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -7.863 3.434 -2.228 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -9.150 3.526 -2.957 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -6.793 4.137 -2.537 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -5.766 3.728 -1.741 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -8.372 1.719 -0.412 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -10.011 2.073 -0.216 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -6.557 -1.497 0.028 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -5.417 -2.166 0.498 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -5.305 -3.552 0.361 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -6.326 -4.270 -0.258 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -6.192 -5.976 -0.426 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -7.455 -3.614 -0.748 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -7.568 -2.227 -0.613 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -0.284 0.755 -1.598 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 0.289 0.473 -0.204 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 1.501 1.342 0.148 0.00 0.00 +0.009 C BRANCH 32 33 ATOM 33 C LIG 1 2.068 1.008 1.529 0.00 0.00 +0.096 C BRANCH 33 34 ATOM 34 C LIG 1 2.798 -0.331 1.554 0.00 0.00 +0.220 C ATOM 35 N LIG 1 4.095 -0.376 1.003 0.00 0.00 -0.271 N ATOM 36 C LIG 1 4.779 -1.631 0.784 0.00 0.00 +0.040 A ATOM 37 C LIG 1 6.191 -1.681 0.677 0.00 0.00 -0.014 A ATOM 38 C LIG 1 6.828 -2.921 0.465 0.00 0.00 +0.006 A ATOM 39 C LIG 1 6.091 -4.094 0.329 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.708 -4.048 0.402 0.00 0.00 +0.002 A ATOM 41 C LIG 1 6.994 -0.405 0.850 0.00 0.00 +0.108 C ATOM 42 C LIG 1 6.212 0.721 0.190 0.00 0.00 +0.037 C ATOM 43 C LIG 1 4.062 -2.829 0.621 0.00 0.00 +0.024 A ATOM 44 C LIG 1 4.875 0.860 0.889 0.00 0.00 +0.115 C ATOM 45 O LIG 1 2.207 -1.292 2.053 0.00 0.00 -0.275 OA BRANCH 41 46 ATOM 46 C LIG 1 8.409 -0.430 0.273 0.00 0.00 +0.221 C ATOM 47 N LIG 1 9.376 -0.819 1.178 0.00 0.00 -0.303 N ATOM 48 H LIG 1 9.053 -1.354 1.978 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 8.672 -0.142 -0.889 0.00 0.00 -0.275 OA BRANCH 47 50 ATOM 50 C LIG 1 10.782 -0.982 0.823 0.00 0.00 +0.160 C ATOM 51 C LIG 1 10.977 -2.111 -0.191 0.00 0.00 +0.240 C ATOM 52 O LIG 1 10.568 -3.253 0.021 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 11.608 -1.794 -1.366 0.00 0.00 -0.255 N ATOM 54 H LIG 1 11.743 -2.556 -2.016 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 11.913 -0.551 -1.854 0.00 0.00 +0.219 C ATOM 56 O LIG 1 12.417 -0.425 -2.968 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 11.572 0.638 -0.993 0.00 0.00 +0.098 C ATOM 58 C LIG 1 11.540 0.299 0.486 0.00 0.00 +0.041 C ENDBRANCH 47 50 ENDBRANCH 41 46 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 11