REMARK Name = BDB006945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.100 -0.241 0.315 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.872 -0.948 1.018 0.00 0.00 -0.269 N ATOM 3 C LIG 1 2.168 -0.486 1.318 0.00 0.00 +0.043 A ATOM 4 C LIG 1 2.857 -1.431 2.066 0.00 0.00 -0.001 A ATOM 5 C LIG 1 4.150 -1.155 2.453 0.00 0.00 +0.117 A ATOM 6 N LIG 1 4.774 -0.003 2.129 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 4.082 0.911 1.390 0.00 0.00 +0.047 A ATOM 8 C LIG 1 2.021 -2.647 2.352 0.00 0.00 +0.009 C ATOM 9 C LIG 1 1.736 -2.780 3.852 0.00 0.00 +0.017 C ATOM 10 C LIG 1 2.672 -3.924 1.815 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.771 0.706 0.965 0.00 0.00 +0.047 A ATOM 12 C LIG 1 0.725 -2.309 1.569 0.00 0.00 +0.124 C ATOM 13 O LIG 1 0.054 0.914 -0.088 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -1.415 -1.022 0.080 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -2.131 -2.465 -3.178 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -2.676 -1.034 -3.206 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -4.146 -1.106 -3.091 0.00 0.00 -0.310 NA ATOM 18 H LIG 1 -4.579 -0.630 -3.882 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -4.645 -0.502 -1.842 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -3.751 -0.822 -0.627 0.00 0.00 +0.158 C ATOM 21 N LIG 1 -2.377 -0.274 -0.750 0.00 0.00 -0.280 NA ATOM 22 C LIG 1 -1.965 -0.128 -2.158 0.00 0.00 +0.104 C BRANCH 20 23 ATOM 23 C LIG 1 -4.428 -0.371 0.686 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -4.591 0.967 0.973 0.00 0.00 -0.300 N ATOM 25 C LIG 1 -4.007 2.119 0.296 0.00 0.00 +0.108 C ATOM 26 C LIG 1 -4.208 3.280 1.264 0.00 0.00 +0.020 C ATOM 27 C LIG 1 -5.459 2.878 2.031 0.00 0.00 +0.020 C ATOM 28 C LIG 1 -5.283 1.376 2.183 0.00 0.00 +0.108 C ATOM 29 O LIG 1 -4.852 -1.235 1.466 0.00 0.00 -0.274 OA ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 C LIG 1 4.805 2.189 1.024 0.00 0.00 +0.090 C BRANCH 30 31 ATOM 31 C LIG 1 5.237 2.249 -0.424 0.00 0.00 -0.042 A ATOM 32 C LIG 1 4.564 3.071 -1.340 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.965 3.114 -2.677 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.037 2.337 -3.111 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.710 1.513 -2.210 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.311 1.468 -0.874 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 5