REMARK Name = BDB011552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.900 -1.538 1.131 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -0.212 -0.531 1.362 0.00 0.00 +0.244 C ATOM 3 O LIG 1 0.081 0.633 1.674 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.530 -0.972 1.253 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -1.957 -2.338 1.026 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -1.218 -3.503 1.325 0.00 0.00 +0.142 A ATOM 7 C LIG 1 -1.761 -4.777 1.051 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -3.022 -4.936 0.490 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -3.763 -3.811 0.187 0.00 0.00 +0.002 A ATOM 10 O LIG 1 0.016 -3.653 1.894 0.00 0.00 -0.488 OA ATOM 11 C LIG 1 -3.237 -2.542 0.451 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.757 -2.512 2.281 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 2.800 -0.452 -0.011 0.00 0.00 +0.231 C ATOM 14 N LIG 1 2.180 -0.815 1.170 0.00 0.00 -0.300 N ATOM 15 H LIG 1 2.239 -0.124 1.911 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 2.483 -0.902 -1.110 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 3.935 0.583 0.166 0.00 0.00 +0.140 C BRANCH 17 19 ATOM 18 C LIG 1 4.330 3.095 0.400 0.00 0.00 +0.006 C ATOM 19 C LIG 1 3.317 1.990 0.128 0.00 0.00 +0.025 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 N LIG 1 4.944 0.435 -0.912 0.00 0.00 -0.303 NA ATOM 21 H LIG 1 4.409 0.305 -1.780 0.00 0.00 +0.123 HD BRANCH 20 22 ATOM 22 C LIG 1 5.760 -0.779 -0.724 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 6.984 -0.750 -1.649 0.00 0.00 +0.171 C BRANCH 23 24 ATOM 24 O LIG 1 6.595 -0.512 -2.999 0.00 0.00 -0.394 OA ATOM 25 H LIG 1 6.145 0.352 -2.981 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 26 ATOM 26 C LIG 1 -2.539 0.092 1.342 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 -2.892 0.909 0.091 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.865 1.961 0.246 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -4.216 2.753 -0.878 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -5.162 3.787 -0.765 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -5.775 4.056 0.453 0.00 0.00 +0.018 A ATOM 32 C LIG 1 -5.456 3.305 1.572 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 -7.044 5.450 0.583 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -3.617 2.509 -2.113 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -2.678 1.492 -2.264 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -4.516 2.275 1.468 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -2.307 0.692 -1.181 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 -1.410 -0.333 -1.305 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -0.638 -0.429 -2.496 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10