REMARK Name = BDB010612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.934 1.509 -0.013 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.579 0.222 -0.383 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.396 -0.650 0.303 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.119 0.172 1.152 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -3.013 -0.267 2.051 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -3.141 -1.598 2.056 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.496 -2.484 1.264 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.611 -2.021 0.353 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -1.822 1.484 0.951 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -2.577 4.478 1.099 0.00 0.00 +0.040 C ATOM 11 C LIG 1 -1.392 4.809 0.195 0.00 0.00 +0.135 C ATOM 12 C LIG 1 -0.171 3.843 0.226 0.00 0.00 +0.102 C ATOM 13 C LIG 1 0.385 3.585 1.626 0.00 0.00 +0.030 C ATOM 14 N LIG 1 -0.361 2.602 -0.588 0.00 0.00 -0.293 N ATOM 15 C LIG 1 -0.864 2.946 -1.942 0.00 0.00 +0.136 C ATOM 16 C LIG 1 -2.111 3.836 -1.865 0.00 0.00 +0.179 C ATOM 17 O LIG 1 -1.843 5.052 -1.155 0.00 0.00 -0.373 OA ENDBRANCH 1 14 BRANCH 6 18 ATOM 18 C LIG 1 -4.100 -2.159 3.031 0.00 0.00 +0.287 A ATOM 19 O LIG 1 -4.223 -3.512 3.024 0.00 0.00 -0.385 OA ATOM 20 C LIG 1 -5.145 -3.763 3.990 0.00 0.00 +0.436 A ATOM 21 O LIG 1 -5.555 -4.862 4.318 0.00 0.00 -0.221 OA ATOM 22 N LIG 1 -5.505 -2.549 4.503 0.00 0.00 -0.208 N ATOM 23 H LIG 1 -6.178 -2.400 5.243 0.00 0.00 +0.195 HD ATOM 24 N LIG 1 -4.843 -1.531 3.895 0.00 0.00 -0.127 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 -0.983 -3.014 -0.505 0.00 0.00 +0.004 A ATOM 26 C LIG 1 0.001 -3.876 0.002 0.00 0.00 +0.030 A ATOM 27 C LIG 1 0.609 -4.821 -0.825 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 1.839 -5.842 -0.192 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 0.233 -4.937 -2.161 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -0.763 -4.108 -2.673 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -1.369 -3.156 -1.849 0.00 0.00 +0.010 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 0.518 -0.133 -1.270 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.773 -0.649 -0.536 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.458 0.479 0.261 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.936 0.183 0.489 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.706 0.129 -0.842 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.983 -0.696 -0.677 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.841 -0.396 -2.002 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.742 -1.337 -1.520 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5