REMARK Name = BDB050639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.504 -0.666 0.140 0.00 0.00 +0.250 C ATOM 2 N LIG 1 0.494 -0.021 -0.624 0.00 0.00 -0.293 N ATOM 3 O LIG 1 -0.386 -0.759 1.364 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.794 0.139 0.070 0.00 0.00 +0.091 C ATOM 5 C LIG 1 3.030 0.256 -0.834 0.00 0.00 +0.037 C ATOM 6 C LIG 1 4.294 0.314 0.042 0.00 0.00 +0.091 C ATOM 7 C LIG 1 4.228 1.493 1.031 0.00 0.00 +0.093 C ATOM 8 N LIG 1 2.922 2.142 1.139 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 2.900 2.766 1.946 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 1.800 1.203 1.204 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 5.556 0.386 -0.820 0.00 0.00 +0.220 C ATOM 12 N LIG 1 6.786 0.243 -0.195 0.00 0.00 -0.297 N ATOM 13 C LIG 1 7.010 -0.141 1.203 0.00 0.00 +0.136 C ATOM 14 C LIG 1 8.357 -0.853 1.372 0.00 0.00 +0.179 C ATOM 15 O LIG 1 9.475 -0.061 0.955 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 9.186 0.834 -0.130 0.00 0.00 +0.179 C ATOM 17 C LIG 1 8.003 0.396 -0.998 0.00 0.00 +0.136 C ATOM 18 O LIG 1 5.482 0.568 -2.037 0.00 0.00 -0.275 OA ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 23 ATOM 19 C LIG 1 -2.903 -1.539 0.037 0.00 0.00 +0.057 A ATOM 20 N LIG 1 -3.578 -2.364 -0.862 0.00 0.00 -0.236 N ATOM 21 N LIG 1 -2.907 -2.440 -2.042 0.00 0.00 -0.174 NA ATOM 22 C LIG 1 -1.703 -1.951 -1.768 0.00 0.00 +0.148 A ATOM 23 C LIG 1 -1.638 -1.313 -0.517 0.00 0.00 +0.078 A BRANCH 20 24 ATOM 24 C LIG 1 -4.775 -3.125 -0.718 0.00 0.00 +0.066 A ATOM 25 C LIG 1 -5.196 -3.613 0.524 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -6.372 -4.364 0.623 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -7.121 -4.650 -0.517 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.688 -4.203 -1.763 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -5.514 -3.453 -1.866 0.00 0.00 +0.028 A ENDBRANCH 20 24 BRANCH 19 30 ATOM 30 C LIG 1 -3.478 -1.008 1.323 0.00 0.00 +0.056 C BRANCH 30 31 ATOM 31 C LIG 1 -3.619 0.518 1.339 0.00 0.00 +0.008 C BRANCH 31 32 ATOM 32 C LIG 1 -4.638 1.080 0.337 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 -6.074 0.601 0.550 0.00 0.00 +0.159 C BRANCH 33 35 ATOM 34 C LIG 1 -6.845 2.070 2.253 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -6.503 0.736 1.904 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 19 30 ENDBRANCH 1 23 BRANCH 2 36 ATOM 36 C LIG 1 0.266 0.607 -1.942 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 -0.169 2.088 -1.988 0.00 0.00 +0.000 C ATOM 38 C LIG 1 0.966 3.086 -1.794 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.337 2.408 -1.064 0.00 0.00 +0.009 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11