REMARK Name = BDB005801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.408 0.390 -0.444 0.00 0.00 -0.307 N ATOM 2 C LIG 1 1.543 -0.340 -0.077 0.00 0.00 +0.097 A ATOM 3 C LIG 1 2.254 0.537 0.738 0.00 0.00 +0.095 A ATOM 4 C LIG 1 3.461 0.163 1.330 0.00 0.00 +0.061 A ATOM 5 C LIG 1 3.894 -1.118 1.055 0.00 0.00 +0.112 A ATOM 6 N LIG 1 3.219 -1.980 0.262 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.621 1.737 0.854 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 2.047 -1.624 -0.325 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.525 1.641 0.143 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 5.158 -1.647 1.625 0.00 0.00 +0.201 A ATOM 11 N LIG 1 6.024 -0.854 2.278 0.00 0.00 -0.270 N ATOM 12 H LIG 1 6.004 0.133 2.457 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 7.056 -1.628 2.646 0.00 0.00 +0.440 A ATOM 14 O LIG 1 8.047 -1.246 3.248 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 6.813 -2.910 2.231 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.553 -2.877 1.557 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.440 -2.648 -1.155 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.624 -3.646 -0.609 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.045 -4.597 -1.442 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.987 -5.807 -0.797 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.308 -4.535 -2.801 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.104 -3.598 -3.370 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.666 -2.694 -2.531 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.408 2.622 -0.009 0.00 0.00 -0.294 N ATOM 25 C LIG 1 0.093 3.950 -0.515 0.00 0.00 +0.099 C ATOM 26 C LIG 1 0.994 3.833 -1.744 0.00 0.00 +0.030 C ATOM 27 C LIG 1 0.784 4.778 0.593 0.00 0.00 +0.182 C ATOM 28 O LIG 1 -0.091 4.984 1.712 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 -0.475 3.720 2.268 0.00 0.00 +0.179 C ATOM 30 C LIG 1 -1.211 2.856 1.232 0.00 0.00 +0.136 C ENDBRANCH 9 24 BRANCH 1 32 ATOM 31 C LIG 1 -0.808 0.775 -2.593 0.00 0.00 +0.031 C ATOM 32 C LIG 1 -0.665 -0.074 -1.325 0.00 0.00 +0.091 C BRANCH 32 33 ATOM 33 C LIG 1 -2.027 -0.488 -0.672 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -3.158 0.547 -0.719 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -4.514 -0.071 -0.348 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -4.457 -1.106 0.789 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -4.668 -2.531 0.267 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.160 -0.990 1.590 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.895 -1.111 0.734 0.00 0.00 +0.006 C ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 5