REMARK Name = BDB022778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.770 -1.173 -1.589 0.00 0.00 +0.101 A ATOM 2 C LIG 1 1.319 0.068 -1.164 0.00 0.00 +0.080 A ATOM 3 C LIG 1 0.571 0.416 -0.058 0.00 0.00 +0.122 A ATOM 4 N LIG 1 -0.318 -0.600 0.142 0.00 0.00 -0.266 N ATOM 5 N LIG 1 -0.219 -1.584 -0.776 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 2.368 0.865 -1.760 0.00 0.00 +0.248 C ATOM 7 N LIG 1 3.637 0.359 -1.799 0.00 0.00 -0.307 N ATOM 8 H LIG 1 4.277 0.924 -2.346 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.147 1.983 -2.220 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 4.159 -0.868 -1.237 0.00 0.00 +0.143 C BRANCH 10 11 ATOM 11 C LIG 1 5.384 -0.602 -0.380 0.00 0.00 +0.013 A ATOM 12 C LIG 1 6.707 -0.489 -0.906 0.00 0.00 +0.075 A ATOM 13 C LIG 1 7.801 -0.350 -0.023 0.00 0.00 +0.028 A ATOM 14 C LIG 1 7.607 -0.264 1.354 0.00 0.00 +0.004 A ATOM 15 C LIG 1 6.319 -0.316 1.872 0.00 0.00 +0.020 A ATOM 16 C LIG 1 5.221 -0.483 1.022 0.00 0.00 +0.048 A ATOM 17 CL LIG 1 3.674 -0.532 1.798 0.00 0.00 -0.083 Cl BRANCH 12 18 ATOM 18 N LIG 1 6.987 -0.469 -2.306 0.00 0.00 -0.200 N ATOM 19 N LIG 1 6.052 -0.241 -3.253 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 6.682 -0.255 -4.417 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 8.021 -0.466 -4.247 0.00 0.00 -0.116 NA ATOM 22 C LIG 1 8.198 -0.586 -2.953 0.00 0.00 +0.250 A ENDBRANCH 12 18 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 23 ATOM 23 C LIG 1 1.151 -1.986 -2.789 0.00 0.00 +0.217 C BRANCH 23 25 ATOM 24 C LIG 1 1.661 -4.106 -1.851 0.00 0.00 +0.194 C ATOM 25 O LIG 1 2.173 -2.959 -2.521 0.00 0.00 -0.377 OA ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 4 26 ATOM 26 C LIG 1 -1.282 -0.716 1.232 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 C LIG 1 -2.442 0.246 1.107 0.00 0.00 -0.026 A ATOM 28 C LIG 1 -3.101 0.456 -0.113 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.194 1.324 -0.196 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.667 1.984 0.944 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -4.030 1.753 2.170 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.929 0.899 2.251 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -5.869 2.900 0.870 0.00 0.00 +0.160 C BRANCH 33 34 ATOM 34 N LIG 1 -7.113 2.218 1.227 0.00 0.00 -0.311 N ATOM 35 C LIG 1 -7.580 2.324 2.537 0.00 0.00 +0.252 A ATOM 36 O LIG 1 -7.037 2.969 3.430 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -8.839 1.585 2.839 0.00 0.00 +0.070 A ATOM 38 C LIG 1 -9.444 0.862 1.890 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -8.887 0.783 0.565 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -7.761 1.447 0.274 0.00 0.00 +0.089 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10