REMARK Name = BDB039632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.642 -1.014 -0.382 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -2.268 -1.452 -1.739 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.919 -2.201 -1.683 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.215 -1.354 -1.240 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.253 -0.237 -0.387 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.525 -0.514 0.451 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.400 0.652 0.362 0.00 0.00 +0.126 A ATOM 8 N LIG 1 -5.759 0.028 1.375 0.00 0.00 -0.245 NA ATOM 9 C LIG 1 -4.546 -0.533 1.112 0.00 0.00 +0.060 A ATOM 10 C LIG 1 -3.951 -1.280 2.272 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -3.903 -0.466 -0.145 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -4.626 0.177 -1.161 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.878 0.741 -0.917 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 -9.202 3.200 0.438 0.00 0.00 +0.128 C ATOM 15 N LIG 1 -8.010 2.472 0.082 0.00 0.00 -0.313 N ATOM 16 H LIG 1 -7.235 2.998 -0.299 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -7.735 1.252 0.688 0.00 0.00 +0.262 C ATOM 18 O LIG 1 -8.517 0.699 1.453 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 1.243 -2.182 -0.595 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 C LIG 1 2.576 -1.474 -0.461 0.00 0.00 -0.029 A ATOM 21 C LIG 1 3.241 -1.427 0.773 0.00 0.00 +0.031 A ATOM 22 C LIG 1 4.478 -0.784 0.877 0.00 0.00 +0.057 A ATOM 23 N LIG 1 5.134 -0.737 2.123 0.00 0.00 -0.307 N ATOM 24 H LIG 1 4.705 -1.171 2.931 0.00 0.00 +0.170 HD ATOM 25 C LIG 1 6.352 -0.137 2.361 0.00 0.00 +0.333 A ATOM 26 N LIG 1 6.921 0.452 1.225 0.00 0.00 -0.251 N ATOM 27 C LIG 1 6.357 0.459 -0.036 0.00 0.00 +0.154 A ATOM 28 N LIG 1 7.127 1.091 -0.898 0.00 0.00 -0.232 NA ATOM 29 C LIG 1 8.227 1.509 -0.188 0.00 0.00 +0.057 A ATOM 30 C LIG 1 9.311 2.262 -0.857 0.00 0.00 +0.067 C ATOM 31 C LIG 1 8.118 1.124 1.129 0.00 0.00 +0.120 A ATOM 32 O LIG 1 6.924 -0.095 3.440 0.00 0.00 -0.246 OA ATOM 33 C LIG 1 5.073 -0.185 -0.242 0.00 0.00 +0.076 A ATOM 34 C LIG 1 4.416 -0.242 -1.468 0.00 0.00 +0.136 A ATOM 35 F LIG 1 4.946 0.311 -2.567 0.00 0.00 -0.205 F ATOM 36 C LIG 1 3.183 -0.882 -1.581 0.00 0.00 +0.044 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4