REMARK Name = BDB011491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.543 -0.588 -0.366 0.00 0.00 +0.100 C ATOM 2 C LIG 1 -1.603 0.497 -0.912 0.00 0.00 +0.128 C ATOM 3 N LIG 1 -1.482 1.612 0.044 0.00 0.00 -0.323 N ATOM 4 C LIG 1 -0.319 1.598 0.847 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.285 0.407 1.372 0.00 0.00 +0.050 A ATOM 6 C LIG 1 1.528 0.494 2.075 0.00 0.00 +0.049 A ATOM 7 C LIG 1 2.057 1.734 2.433 0.00 0.00 +0.024 A ATOM 8 C LIG 1 1.448 2.894 1.991 0.00 0.00 +0.004 A ATOM 9 S LIG 1 -0.497 -1.254 1.392 0.00 0.00 -0.120 S ATOM 10 C LIG 1 0.304 2.820 1.195 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -2.257 -0.900 1.108 0.00 0.00 +0.098 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -3.456 -2.756 -1.173 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -2.470 -1.787 -1.204 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -1.551 -2.190 -1.394 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -4.542 -2.592 -0.627 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -3.048 -4.034 -1.947 0.00 0.00 +0.137 C ATOM 17 C LIG 1 -3.900 -5.221 -1.506 0.00 0.00 +0.034 C BRANCH 16 19 ATOM 18 C LIG 1 -1.028 -5.170 -2.721 0.00 0.00 +0.101 C ATOM 19 N LIG 1 -1.593 -4.263 -1.731 0.00 0.00 -0.309 NA ATOM 20 H LIG 1 -1.461 -4.665 -0.799 0.00 0.00 +0.122 HD ENDBRANCH 16 19 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 6 21 ATOM 21 N LIG 1 2.274 -0.619 2.517 0.00 0.00 -0.284 N ATOM 22 H LIG 1 2.656 -0.585 3.454 0.00 0.00 +0.155 HD ATOM 23 C LIG 1 2.755 -1.680 1.795 0.00 0.00 +0.220 C ATOM 24 O LIG 1 3.316 -2.590 2.414 0.00 0.00 -0.275 OA BRANCH 23 25 ATOM 25 C LIG 1 2.759 -1.632 0.262 0.00 0.00 +0.078 C ATOM 26 C LIG 1 2.849 -3.030 -0.364 0.00 0.00 +0.032 C ATOM 27 C LIG 1 4.244 -3.646 -0.306 0.00 0.00 +0.108 C ATOM 28 N LIG 1 5.280 -2.718 -0.752 0.00 0.00 -0.302 N ATOM 29 C LIG 1 6.412 -3.264 -1.355 0.00 0.00 +0.212 C ATOM 30 O LIG 1 6.501 -4.453 -1.662 0.00 0.00 -0.276 OA ATOM 31 C LIG 1 7.554 -2.324 -1.654 0.00 0.00 +0.109 C ATOM 32 C LIG 1 5.263 -1.405 -0.113 0.00 0.00 +0.108 C ATOM 33 C LIG 1 3.898 -0.737 -0.241 0.00 0.00 +0.032 C ENDBRANCH 23 25 ENDBRANCH 6 21 BRANCH 3 34 ATOM 34 C LIG 1 -2.100 2.875 -0.429 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 C LIG 1 -2.746 3.737 0.649 0.00 0.00 -0.022 A ATOM 36 C LIG 1 -2.905 5.147 0.473 0.00 0.00 -0.013 A ATOM 37 C LIG 1 -3.534 5.898 1.502 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -3.696 7.287 1.369 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -3.255 7.957 0.232 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -2.647 7.244 -0.791 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -4.006 5.255 2.654 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -3.879 3.879 2.804 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -2.478 5.862 -0.673 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -3.265 3.129 1.807 0.00 0.00 +0.006 A ENDBRANCH 34 35 ENDBRANCH 3 34 TORSDOF 7