REMARK Name = BDB019954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.299 0.210 -0.931 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.694 -0.340 0.291 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.792 0.193 0.978 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -2.484 1.274 0.405 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.104 1.819 -0.835 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.004 1.272 -1.506 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.219 -0.371 2.262 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.462 -0.063 3.418 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.850 -0.574 4.652 0.00 0.00 +0.066 A ATOM 10 N LIG 1 -0.931 -0.099 5.550 0.00 0.00 -0.277 N ATOM 11 H LIG 1 -0.900 -0.269 6.548 0.00 0.00 +0.189 HD ATOM 12 N LIG 1 0.021 0.680 5.007 0.00 0.00 -0.181 NA ATOM 13 C LIG 1 -2.970 -1.388 4.821 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -3.716 -1.689 3.677 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -0.306 0.702 3.712 0.00 0.00 +0.143 A ATOM 16 C LIG 1 -3.357 -1.204 2.409 0.00 0.00 -0.042 A ATOM 17 C LIG 1 -4.215 -1.563 1.222 0.00 0.00 +0.044 C ENDBRANCH 3 7 BRANCH 1 19 ATOM 18 N LIG 1 2.001 0.369 -1.811 0.00 0.00 -0.296 N ATOM 19 C LIG 1 0.844 -0.387 -1.648 0.00 0.00 +0.247 C ATOM 20 O LIG 1 0.698 -1.527 -2.080 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 2.262 1.647 -1.157 0.00 0.00 +0.132 C BRANCH 18 22 ATOM 22 C LIG 1 3.087 -0.197 -2.609 0.00 0.00 +0.143 C BRANCH 22 27 ATOM 23 C LIG 1 6.514 -0.565 -0.961 0.00 0.00 +0.124 A ATOM 24 C LIG 1 6.323 -1.704 -0.176 0.00 0.00 +0.091 A ATOM 25 C LIG 1 5.088 -2.361 -0.180 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.048 -1.870 -0.974 0.00 0.00 +0.051 A ATOM 27 C LIG 1 4.221 -0.727 -1.764 0.00 0.00 -0.023 A ATOM 28 C LIG 1 5.465 -0.084 -1.750 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 8.768 -0.258 -0.257 0.00 0.00 +0.277 C ATOM 30 O LIG 1 7.667 0.169 -1.050 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 4.771 -3.482 0.539 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 5.776 -4.011 1.394 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.907 2.946 -1.446 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -4.104 2.446 -2.086 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -5.358 2.427 -1.469 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -5.651 2.890 -0.307 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -6.643 2.735 -0.129 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -6.190 1.795 -2.400 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -7.572 1.456 -2.175 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -5.443 1.415 -3.508 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -4.177 1.813 -3.319 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8