REMARK Name = BDB058532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.107 -0.562 -0.112 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.172 -1.096 -0.071 0.00 0.00 -0.285 N ATOM 3 C LIG 1 -1.219 -0.883 -1.112 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.265 -2.028 -1.164 0.00 0.00 +0.137 C ATOM 5 N LIG 1 -1.633 -3.358 -1.020 0.00 0.00 -0.323 N ATOM 6 C LIG 1 -0.618 -3.512 0.074 0.00 0.00 +0.095 C ATOM 7 C LIG 1 -1.026 -4.693 0.980 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -2.234 -5.213 0.282 0.00 0.00 -0.023 A ATOM 9 C LIG 1 -3.014 -6.305 0.636 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -4.133 -6.593 -0.144 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -4.459 -5.799 -1.250 0.00 0.00 +0.022 A ATOM 12 C LIG 1 -3.662 -4.700 -1.590 0.00 0.00 +0.025 A ATOM 13 CL LIG 1 -5.128 -7.938 0.260 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.547 -4.411 -0.815 0.00 0.00 +0.033 A ATOM 15 C LIG 1 -0.441 -2.200 0.862 0.00 0.00 +0.131 C ATOM 16 O LIG 1 1.955 -0.870 0.735 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 17 ATOM 17 C LIG 1 -2.024 0.409 -0.881 0.00 0.00 +0.236 C ATOM 18 N LIG 1 -2.039 0.860 0.419 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -1.282 0.553 1.021 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -2.713 0.900 -1.772 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.783 2.047 0.823 0.00 0.00 +0.110 C ATOM 22 C LIG 1 -2.341 2.484 2.197 0.00 0.00 +0.014 A ATOM 23 C LIG 1 -3.121 2.210 3.326 0.00 0.00 +0.125 A ATOM 24 C LIG 1 -2.703 2.629 4.591 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -1.497 3.313 4.744 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -0.711 3.586 3.628 0.00 0.00 +0.001 A ATOM 27 O LIG 1 -4.330 1.571 3.282 0.00 0.00 -0.492 OA ATOM 28 C LIG 1 -4.641 0.933 2.041 0.00 0.00 +0.231 C ATOM 29 C LIG 1 -1.130 3.173 2.362 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -4.292 1.794 0.839 0.00 0.00 +0.068 C ENDBRANCH 18 21 ENDBRANCH 3 17 BRANCH 1 31 ATOM 31 C LIG 1 1.499 0.405 -1.258 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 C LIG 1 2.063 -0.366 -2.476 0.00 0.00 +0.018 C ATOM 33 C LIG 1 3.312 -1.221 -2.163 0.00 0.00 +0.006 C ATOM 34 C LIG 1 4.182 -1.511 -3.390 0.00 0.00 +0.000 C ATOM 35 C LIG 1 3.370 -1.528 -4.677 0.00 0.00 +0.000 C ATOM 36 C LIG 1 2.690 -0.183 -4.933 0.00 0.00 +0.000 C ATOM 37 C LIG 1 2.338 0.581 -3.653 0.00 0.00 +0.006 C ENDBRANCH 31 32 BRANCH 31 39 ATOM 38 C LIG 1 2.074 2.567 -0.215 0.00 0.00 +0.231 C ATOM 39 N LIG 1 2.478 1.340 -0.697 0.00 0.00 -0.302 N ATOM 40 H LIG 1 3.241 0.891 -0.205 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 0.958 3.028 -0.467 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 3.149 3.380 0.567 0.00 0.00 +0.140 C BRANCH 42 43 ATOM 43 N LIG 1 2.502 4.597 1.115 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 1.734 4.848 0.482 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 3.427 5.718 1.206 0.00 0.00 +0.101 C ENDBRANCH 42 43 BRANCH 42 47 ATOM 46 C LIG 1 2.894 2.103 2.788 0.00 0.00 +0.006 C ATOM 47 C LIG 1 3.836 2.579 1.688 0.00 0.00 +0.025 C ENDBRANCH 42 47 ENDBRANCH 38 42 ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 8