REMARK Name = BDB045274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.451 1.048 0.965 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.794 0.416 1.165 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.730 2.161 1.405 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -3.786 -0.237 -0.227 0.00 0.00 +0.163 A ATOM 5 C LIG 1 -3.433 -0.847 -1.450 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -2.100 -0.818 -1.880 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -1.122 -0.202 -1.097 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.471 0.370 0.129 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -2.802 0.371 0.557 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 -4.461 -1.429 -2.149 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -4.155 -2.023 -3.402 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 -5.112 -0.307 0.121 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.570 0.565 1.153 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -7.091 0.483 1.216 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -7.741 0.950 -0.085 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 -9.789 -0.254 -0.138 0.00 0.00 +0.193 C ATOM 17 O LIG 1 -9.163 1.008 0.047 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.806 -1.044 1.442 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.528 -1.336 2.921 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.084 -1.737 0.974 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 1.835 1.246 1.800 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 2.606 2.199 0.872 0.00 0.00 +0.038 C ATOM 23 C LIG 1 3.329 1.560 -0.318 0.00 0.00 +0.073 C ATOM 24 C LIG 1 3.635 2.787 -1.206 0.00 0.00 +0.100 C ATOM 25 N LIG 1 2.726 3.862 -0.788 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 2.227 4.257 -1.583 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 1.784 3.274 0.172 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 4.506 0.778 0.066 0.00 0.00 -0.308 NA ATOM 29 H LIG 1 4.257 0.083 0.765 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 5.114 0.094 -1.075 0.00 0.00 +0.116 C BRANCH 30 31 ATOM 31 C LIG 1 6.201 -0.847 -0.612 0.00 0.00 -0.034 A ATOM 32 C LIG 1 6.018 -2.237 -0.664 0.00 0.00 +0.005 A ATOM 33 C LIG 1 7.024 -3.100 -0.226 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.219 -2.584 0.274 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.409 -1.205 0.338 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.405 -0.341 -0.101 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13