REMARK Name = BDB025200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.490 -1.914 1.119 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.764 -1.030 0.307 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.553 -0.283 -0.685 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.555 -0.990 -2.044 0.00 0.00 +0.028 C ATOM 5 C LIG 1 5.098 1.171 -0.754 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.635 1.262 -1.135 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.782 0.284 -0.373 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.378 0.459 -0.363 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.646 1.488 -0.905 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.611 1.250 -0.590 0.00 0.00 +0.116 A ATOM 11 N LIG 1 -0.726 0.018 0.026 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.546 -0.456 0.273 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.066 -1.557 0.951 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.459 -1.727 0.940 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.336 -0.829 0.312 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.651 -2.245 0.887 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.998 -0.584 0.499 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -3.078 -0.730 -0.613 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -3.502 -2.069 0.054 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -3.925 -3.213 -0.867 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -5.181 -3.748 -0.313 0.00 0.00 -0.315 NA ATOM 22 H LIG 1 -5.961 -3.256 -0.750 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -5.155 -3.398 1.112 0.00 0.00 +0.081 C ATOM 24 C LIG 1 -4.588 -1.989 1.124 0.00 0.00 +0.023 C ATOM 25 C LIG 1 -2.035 -2.136 0.575 0.00 0.00 +0.033 C ENDBRANCH 11 17 BRANCH 1 27 ATOM 26 C LIG 1 5.599 -3.163 3.105 0.00 0.00 +0.282 C ATOM 27 O LIG 1 4.835 -2.318 2.243 0.00 0.00 -0.453 OA ENDBRANCH 1 27 BRANCH 10 28 ATOM 28 C LIG 1 -1.732 2.226 -0.828 0.00 0.00 +0.073 C ATOM 29 C LIG 1 -2.102 2.241 -2.315 0.00 0.00 +0.017 C BRANCH 28 30 ATOM 30 C LIG 1 -1.298 3.621 -0.342 0.00 0.00 +0.154 C BRANCH 30 31 ATOM 31 N LIG 1 -2.428 4.499 -0.088 0.00 0.00 -0.269 N ATOM 32 N LIG 1 -2.965 5.221 -1.091 0.00 0.00 -0.178 NA ATOM 33 C LIG 1 -3.953 5.898 -0.497 0.00 0.00 +0.154 A ATOM 34 C LIG 1 -4.048 5.606 0.874 0.00 0.00 +0.078 A ATOM 35 CL LIG 1 -5.163 6.248 1.970 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -3.048 4.697 1.114 0.00 0.00 +0.128 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 10 28 TORSDOF 5