REMARK Name = BDB053389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.302 -2.109 1.326 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.406 -2.208 -0.071 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -1.757 -3.244 -0.650 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.164 -0.955 -0.926 0.00 0.00 +0.096 C ATOM 5 C LIG 1 -2.517 -0.247 -1.206 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -2.720 0.054 -2.708 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -1.456 0.529 -3.429 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -0.231 -0.206 -3.091 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 0.221 -0.525 -3.953 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -0.478 -1.375 -2.237 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 -2.759 0.980 -0.329 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -3.838 1.056 0.474 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -4.089 2.253 1.326 0.00 0.00 +0.251 A ATOM 14 O LIG 1 -5.097 2.281 2.026 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 -3.130 3.260 1.251 0.00 0.00 -0.318 N ATOM 16 C LIG 1 -3.315 4.473 2.034 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -2.030 3.168 0.417 0.00 0.00 +0.089 A ATOM 18 C LIG 1 -1.825 2.089 -0.349 0.00 0.00 +0.022 A ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 19 ATOM 19 C LIG 1 -1.690 -3.204 2.217 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -1.275 -4.630 1.974 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -2.729 -4.247 1.910 0.00 0.00 +0.024 C ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 -0.630 -0.979 2.003 0.00 0.00 +0.143 C BRANCH 22 29 ATOM 23 C LIG 1 2.980 -0.028 1.108 0.00 0.00 -0.043 A ATOM 24 C LIG 1 3.711 -1.141 1.585 0.00 0.00 -0.033 A ATOM 25 C LIG 1 5.208 -1.238 1.429 0.00 0.00 +0.045 C ATOM 26 C LIG 1 3.002 -2.168 2.241 0.00 0.00 +0.021 A ATOM 27 BR LIG 1 3.876 -3.700 2.968 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 1.609 -2.116 2.385 0.00 0.00 +0.020 A ATOM 29 C LIG 1 0.878 -1.032 1.889 0.00 0.00 -0.029 A ATOM 30 C LIG 1 1.581 0.013 1.281 0.00 0.00 +0.009 A BRANCH 23 31 ATOM 31 C LIG 1 3.603 1.121 0.338 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 3.701 0.786 -1.153 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 4.159 1.984 -1.983 0.00 0.00 +0.160 C BRANCH 33 35 ATOM 34 C LIG 1 2.073 2.929 -2.629 0.00 0.00 +0.193 C ATOM 35 O LIG 1 3.271 3.095 -1.880 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 9