REMARK Name = BDB029029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.707 -0.612 -1.841 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.488 0.307 -1.197 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.367 -0.370 -0.386 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.338 0.401 0.357 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.278 1.782 0.093 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -3.272 2.340 -0.724 0.00 0.00 +0.145 A ATOM 7 C LIG 1 -5.328 2.587 0.702 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.135 -0.112 1.138 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.095 -1.761 -0.515 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.376 1.641 -1.369 0.00 0.00 -0.211 NA ATOM 11 C LIG 1 -2.059 -1.874 -1.429 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.712 -2.914 0.117 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.125 -4.011 -0.653 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.724 -5.137 -0.060 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -4.906 -5.152 1.330 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.490 -4.056 2.098 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.704 -4.069 3.813 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.896 -2.946 1.501 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.125 -6.245 -0.979 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.930 -6.181 -2.187 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.720 -7.343 -0.434 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.993 -8.103 -1.041 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.880 -7.411 0.566 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -5.488 -6.231 1.955 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -5.522 -6.022 2.910 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -3.219 3.816 -0.881 0.00 0.00 +0.018 A ATOM 27 C LIG 1 -3.352 4.360 -2.162 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -3.286 5.742 -2.335 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.074 6.574 -1.233 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.920 6.027 0.042 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -2.987 4.645 0.221 0.00 0.00 +0.011 A ENDBRANCH 6 26 BRANCH 1 32 ATOM 32 C LIG 1 -0.693 -0.301 -2.832 0.00 0.00 +0.219 C BRANCH 32 35 ATOM 33 N LIG 1 0.767 0.969 -1.357 0.00 0.00 -0.283 N ATOM 34 H LIG 1 -0.105 1.456 -1.137 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 0.677 -0.117 -2.212 0.00 0.00 +0.237 C ATOM 36 O LIG 1 1.595 -0.881 -2.504 0.00 0.00 -0.274 OA BRANCH 33 42 ATOM 37 C LIG 1 4.304 1.391 -0.158 0.00 0.00 +0.123 A ATOM 38 N LIG 1 4.142 2.381 0.748 0.00 0.00 -0.239 NA ATOM 39 C LIG 1 2.900 2.869 0.963 0.00 0.00 +0.134 A ATOM 40 C LIG 1 1.770 2.428 0.300 0.00 0.00 +0.080 A ATOM 41 CL LIG 1 0.243 3.124 0.686 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 1.915 1.422 -0.654 0.00 0.00 +0.057 A ATOM 43 C LIG 1 3.201 0.919 -0.881 0.00 0.00 +0.068 A BRANCH 37 46 ATOM 44 C LIG 1 6.045 -0.949 -1.975 0.00 0.00 +0.029 C ATOM 45 C LIG 1 5.715 -0.590 -0.524 0.00 0.00 +0.086 C ATOM 46 N LIG 1 5.593 0.891 -0.404 0.00 0.00 -0.310 N ATOM 47 C LIG 1 6.656 1.514 0.405 0.00 0.00 +0.122 C ATOM 48 C LIG 1 6.799 0.838 1.792 0.00 0.00 +0.103 C ATOM 49 N LIG 1 6.730 -0.643 1.784 0.00 0.00 -0.302 NA ATOM 50 C LIG 1 7.724 -1.238 2.667 0.00 0.00 +0.105 C ATOM 51 C LIG 1 6.824 -1.169 0.413 0.00 0.00 +0.106 C ENDBRANCH 37 46 ENDBRANCH 33 42 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 8