REMARK Name = BDB038030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.807 2.260 -0.199 0.00 0.00 -0.313 N ATOM 2 C LIG 1 1.607 0.874 -0.671 0.00 0.00 +0.122 C ATOM 3 C LIG 1 0.644 0.090 0.256 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.656 0.775 0.451 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.412 2.149 0.953 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.520 2.954 0.016 0.00 0.00 +0.122 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.076 2.287 1.565 0.00 0.00 +0.055 A ATOM 8 C LIG 1 4.722 3.058 2.675 0.00 0.00 +0.080 A ATOM 9 CL LIG 1 5.870 3.480 3.891 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 3.415 3.488 2.784 0.00 0.00 +0.134 A ATOM 11 N LIG 1 2.451 3.214 1.875 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 2.771 2.469 0.792 0.00 0.00 +0.123 A ATOM 13 C LIG 1 4.076 1.996 0.626 0.00 0.00 +0.068 A BRANCH 7 14 ATOM 14 N LIG 1 6.399 1.819 1.405 0.00 0.00 -0.313 N ATOM 15 H LIG 1 7.071 2.347 1.961 0.00 0.00 +0.152 HD BRANCH 14 24 ATOM 16 C LIG 1 10.806 -1.854 -0.699 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.985 -3.124 -0.777 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.532 -4.173 -1.129 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.635 -3.055 -0.433 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.846 -4.276 -0.505 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.031 -1.847 0.019 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.814 -0.693 0.122 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.249 0.507 0.585 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.902 0.583 0.961 0.00 0.00 +0.032 A ATOM 25 C LIG 1 6.121 -0.563 0.825 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.678 -1.767 0.371 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.222 -0.726 -0.263 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.125 -1.980 -1.093 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 13.031 -0.914 -0.890 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.172 2.223 -2.711 0.00 0.00 +0.128 C ATOM 31 N LIG 1 14.026 1.133 -1.779 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.852 0.851 -1.262 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.973 0.242 -1.900 0.00 0.00 +0.250 C ATOM 34 O LIG 1 12.069 0.389 -2.717 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.534 0.025 1.361 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -2.396 -1.002 0.590 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -3.312 -0.284 -0.422 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -4.703 -0.906 -0.536 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -5.359 -0.933 0.779 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -4.527 -1.213 1.956 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -3.209 -1.873 1.559 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -6.718 -0.677 0.922 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -7.609 -0.768 -0.165 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -8.952 -0.498 0.040 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -10.074 -0.507 -0.898 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -11.198 -0.233 -0.167 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -10.890 0.041 1.138 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -11.634 0.360 2.047 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -9.964 -0.696 -2.094 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -9.450 -0.150 1.276 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -8.633 -0.043 2.376 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -7.270 -0.310 2.184 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -12.528 -0.018 -0.715 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -12.599 1.366 -1.369 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -11.833 2.290 -1.106 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.645 1.555 -2.247 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -13.709 2.473 -2.666 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -14.512 0.610 -2.737 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -15.358 0.900 -3.578 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -14.406 -0.777 -2.146 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -12.981 -1.084 -1.709 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10