REMARK Name = BDB045299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.779 0.901 -0.885 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -1.707 -0.146 -0.831 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -1.281 -1.266 -0.176 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -2.018 -2.328 -0.108 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -3.196 -1.956 -1.000 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -2.923 -2.695 -2.337 0.00 0.00 +0.044 C ATOM 7 S LIG 1 0.298 -1.033 0.510 0.00 0.00 -0.045 S ATOM 8 C LIG 1 -3.081 -0.368 -1.238 0.00 0.00 +0.151 C ATOM 9 C LIG 1 0.348 0.585 -0.193 0.00 0.00 +0.097 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 1.594 1.387 -0.091 0.00 0.00 +0.256 C ATOM 11 N LIG 1 2.148 1.608 1.155 0.00 0.00 -0.283 N ATOM 12 C LIG 1 3.458 2.266 1.235 0.00 0.00 +0.163 C ATOM 13 C LIG 1 3.802 2.231 2.724 0.00 0.00 +0.034 C ATOM 14 C LIG 1 2.447 2.341 3.396 0.00 0.00 +0.024 C ATOM 15 C LIG 1 1.499 1.552 2.477 0.00 0.00 +0.074 C ATOM 16 C LIG 1 0.107 2.175 2.560 0.00 0.00 +0.028 C ATOM 17 O LIG 1 2.126 1.798 -1.122 0.00 0.00 -0.269 OA BRANCH 12 18 ATOM 18 C LIG 1 4.653 1.715 0.417 0.00 0.00 +0.236 C ATOM 19 N LIG 1 4.816 0.351 0.191 0.00 0.00 -0.297 N ATOM 20 C LIG 1 5.969 -0.040 -0.629 0.00 0.00 +0.126 C ATOM 21 C LIG 1 5.794 -1.427 -1.296 0.00 0.00 +0.071 C ATOM 22 C LIG 1 7.033 -1.786 -2.122 0.00 0.00 +0.026 C ATOM 23 N LIG 1 5.394 -2.505 -0.354 0.00 0.00 -0.300 NA ATOM 24 C LIG 1 6.451 -2.912 0.569 0.00 0.00 +0.105 C ATOM 25 C LIG 1 4.185 -2.063 0.374 0.00 0.00 +0.103 C ATOM 26 C LIG 1 4.319 -0.700 1.080 0.00 0.00 +0.123 C ATOM 27 O LIG 1 5.525 2.519 0.055 0.00 0.00 -0.274 OA ENDBRANCH 12 18 ENDBRANCH 9 10 BRANCH 5 28 ATOM 28 C LIG 1 -4.535 -2.442 -0.436 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -4.609 -3.065 0.822 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -5.833 -3.491 1.345 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -7.002 -3.303 0.615 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -8.509 -3.822 1.259 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -6.955 -2.696 -0.636 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -5.730 -2.271 -1.159 0.00 0.00 +0.007 A ENDBRANCH 5 28 BRANCH 8 35 ATOM 35 C LIG 1 -4.045 0.488 -0.426 0.00 0.00 -0.022 A ATOM 36 C LIG 1 -5.053 1.213 -1.087 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -5.966 1.988 -0.368 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -5.882 2.047 1.021 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -7.005 3.003 1.905 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -4.896 1.335 1.696 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -3.983 0.559 0.978 0.00 0.00 +0.007 A ENDBRANCH 8 35 BRANCH 1 43 ATOM 42 C LIG 1 -1.786 3.229 -0.880 0.00 0.00 +0.014 C ATOM 43 C LIG 1 -0.981 2.190 -1.659 0.00 0.00 +0.031 C ATOM 44 C LIG 1 -1.544 1.995 -3.069 0.00 0.00 +0.014 C ENDBRANCH 1 43 TORSDOF 5