REMARK Name = BDB010615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.553 -0.754 -0.264 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -1.793 -0.220 0.023 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.303 -1.071 0.991 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.481 -0.894 1.609 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -4.129 0.201 1.199 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -3.726 1.084 0.258 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -1.465 -2.114 1.236 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -2.544 0.882 -0.367 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -0.446 -1.949 0.427 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.431 0.469 1.845 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -6.080 1.585 1.419 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -7.223 1.601 2.153 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -8.102 2.441 2.087 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -7.177 0.500 2.961 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -7.887 0.231 3.629 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -6.041 -0.218 2.766 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.193 1.832 -1.407 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.165 1.474 -2.761 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -1.818 2.420 -3.722 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.755 1.990 -5.382 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -1.516 3.706 -3.307 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -1.547 4.101 -2.013 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.901 3.162 -1.101 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 0.628 -2.770 0.289 0.00 0.00 -0.295 N ATOM 25 C LIG 1 0.954 -3.648 1.451 0.00 0.00 +0.107 C ATOM 26 C LIG 1 1.308 -5.012 0.840 0.00 0.00 +0.026 C ATOM 27 C LIG 1 1.673 -4.690 -0.596 0.00 0.00 +0.021 C ATOM 28 C LIG 1 0.688 -3.583 -0.936 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 2.111 -3.061 2.264 0.00 0.00 +0.235 C ATOM 30 F LIG 1 3.241 -2.989 1.506 0.00 0.00 -0.247 F ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 31 ATOM 31 C LIG 1 0.503 -0.128 -1.043 0.00 0.00 +0.128 C BRANCH 31 36 ATOM 32 C LIG 1 4.861 3.046 0.170 0.00 0.00 +0.007 C ATOM 33 C LIG 1 4.136 1.702 0.083 0.00 0.00 -0.014 C ATOM 34 C LIG 1 3.498 1.495 -1.304 0.00 0.00 +0.003 C ATOM 35 C LIG 1 2.025 1.889 -1.324 0.00 0.00 +0.005 C ATOM 36 C LIG 1 1.183 1.060 -0.331 0.00 0.00 +0.009 C ATOM 37 C LIG 1 2.014 0.582 0.877 0.00 0.00 +0.005 C ATOM 38 C LIG 1 3.114 1.577 1.226 0.00 0.00 +0.003 C ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 6