REMARK Name = BDB038086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.090 -2.567 1.178 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.359 -2.762 1.048 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.920 -1.978 -0.165 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.577 -0.536 -0.126 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.895 -0.378 0.026 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.456 -1.145 1.249 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.974 -3.765 -0.601 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.507 -4.939 -1.170 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.488 -5.995 -2.107 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.189 -5.236 -0.934 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.371 -4.465 -0.191 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.885 -3.345 0.343 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.159 -2.974 0.131 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.329 -3.385 -0.803 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.932 -4.192 -0.669 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 -7.944 1.455 0.611 0.00 0.00 -0.305 N ATOM 17 C LIG 1 -7.251 0.258 0.254 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -7.905 -0.972 0.393 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.261 -2.169 0.033 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -5.944 -2.170 -0.442 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -5.300 -0.940 -0.585 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -9.262 -1.024 0.933 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -9.928 0.093 1.265 0.00 0.00 +0.186 A ATOM 24 C LIG 1 -5.941 0.259 -0.246 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -9.268 1.435 1.052 0.00 0.00 +0.294 A ATOM 26 O LIG 1 -9.912 2.462 1.280 0.00 0.00 -0.264 OA BRANCH 16 27 ATOM 27 C LIG 1 -7.319 2.767 0.432 0.00 0.00 +0.125 C BRANCH 27 29 ATOM 28 C LIG 1 -6.856 4.665 -1.165 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -7.498 3.298 -0.992 0.00 0.00 +0.018 C ENDBRANCH 27 29 ENDBRANCH 16 27 BRANCH 23 30 ATOM 30 O LIG 1 -11.201 0.146 1.804 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -11.935 -1.048 2.002 0.00 0.00 +0.324 C BRANCH 31 32 ATOM 32 C LIG 1 -12.490 -1.684 0.725 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -13.342 -0.956 -0.059 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.605 -1.424 -0.918 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -13.641 0.451 0.072 0.00 0.00 +0.128 C ATOM 36 O LIG 1 -12.208 -2.839 0.403 0.00 0.00 -0.272 OA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 23 30 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 1.054 0.217 -1.298 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 2.580 0.460 -1.387 0.00 0.00 +0.006 C ATOM 39 C LIG 1 3.195 0.846 -0.034 0.00 0.00 +0.024 C ATOM 40 C LIG 1 4.696 1.135 -0.130 0.00 0.00 +0.105 C ATOM 41 N LIG 1 5.378 0.239 -1.079 0.00 0.00 -0.330 N ATOM 42 C LIG 1 4.674 -1.013 -1.374 0.00 0.00 +0.105 C ATOM 43 C LIG 1 3.352 -0.687 -2.069 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 6.765 0.300 -1.220 0.00 0.00 +0.030 A ATOM 45 C LIG 1 7.582 1.009 -0.321 0.00 0.00 +0.037 A ATOM 46 C LIG 1 8.952 1.017 -0.522 0.00 0.00 +0.051 A ATOM 47 C LIG 1 10.016 1.632 0.270 0.00 0.00 +0.255 C ATOM 48 N LIG 1 11.193 1.358 -0.373 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.989 0.569 -1.472 0.00 0.00 +0.254 C ATOM 50 O LIG 1 11.809 0.104 -2.242 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 9.832 2.240 1.307 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 9.546 0.369 -1.582 0.00 0.00 +0.050 A ATOM 53 C LIG 1 8.798 -0.312 -2.513 0.00 0.00 +0.015 A ATOM 54 C LIG 1 7.408 -0.330 -2.324 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 12.517 1.652 0.154 0.00 0.00 +0.171 C ATOM 56 C LIG 1 12.815 0.701 1.319 0.00 0.00 +0.240 C ATOM 57 O LIG 1 12.260 -0.386 1.475 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 13.810 1.102 2.182 0.00 0.00 -0.255 N ATOM 59 H LIG 1 13.980 0.485 2.965 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 14.385 2.345 2.269 0.00 0.00 +0.219 C ATOM 61 O LIG 1 15.101 2.647 3.219 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 14.120 3.289 1.120 0.00 0.00 +0.098 C ATOM 63 C LIG 1 12.708 3.103 0.586 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12