REMARK Name = BDB041996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.901 -3.300 -0.758 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -1.947 -2.023 0.097 0.00 0.00 +0.068 C ATOM 3 N LIG 1 -0.721 -1.185 0.062 0.00 0.00 -0.293 NA ATOM 4 C LIG 1 -0.848 -0.102 -0.920 0.00 0.00 +0.100 C ATOM 5 C LIG 1 -2.056 0.828 -0.618 0.00 0.00 +0.100 C ATOM 6 N LIG 1 -3.160 0.174 0.102 0.00 0.00 -0.289 NA ATOM 7 C LIG 1 -3.254 -1.238 -0.269 0.00 0.00 +0.104 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.536 -1.926 -0.028 0.00 0.00 +0.120 C BRANCH 8 9 ATOM 9 C LIG 1 1.749 -1.098 0.363 0.00 0.00 -0.033 A ATOM 10 C LIG 1 2.847 -0.994 -0.510 0.00 0.00 +0.010 A ATOM 11 C LIG 1 3.941 -0.244 -0.111 0.00 0.00 -0.018 A ATOM 12 C LIG 1 5.205 0.060 -0.842 0.00 0.00 +0.144 C ATOM 13 N LIG 1 5.991 0.787 0.154 0.00 0.00 -0.282 N ATOM 14 C LIG 1 5.218 1.106 1.266 0.00 0.00 +0.248 C ATOM 15 O LIG 1 5.498 1.842 2.192 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 3.946 0.390 1.127 0.00 0.00 +0.042 A ATOM 17 C LIG 1 2.889 0.312 2.011 0.00 0.00 +0.014 A ATOM 18 C LIG 1 1.784 -0.446 1.621 0.00 0.00 +0.005 A BRANCH 13 19 ATOM 19 C LIG 1 7.228 1.504 -0.180 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.854 1.004 -1.493 0.00 0.00 +0.240 C ATOM 21 O LIG 1 7.381 1.267 -2.598 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 8.888 0.104 -1.383 0.00 0.00 -0.255 N ATOM 23 H LIG 1 9.225 -0.286 -2.253 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 9.330 -0.521 -0.245 0.00 0.00 +0.219 C ATOM 25 O LIG 1 10.077 -1.494 -0.314 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 8.802 0.002 1.067 0.00 0.00 +0.098 C ATOM 27 C LIG 1 8.293 1.428 0.921 0.00 0.00 +0.041 C ENDBRANCH 13 19 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 6 28 ATOM 28 C LIG 1 -4.419 0.951 0.113 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.184 0.908 -1.220 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -6.024 -0.167 -1.562 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -6.707 -0.183 -2.780 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.563 0.874 -3.675 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.739 1.950 -3.353 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.056 1.968 -2.135 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.290 0.687 1.360 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -4.769 0.057 2.506 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.553 -0.135 3.648 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.867 0.320 3.677 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.396 0.977 2.571 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.612 1.170 1.429 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 6 28 TORSDOF 6