REMARK Name = BDB038210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.096 1.531 -0.972 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.171 1.803 -2.076 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.625 0.507 -2.682 0.00 0.00 +0.028 C ATOM 4 C LIG 1 0.441 -0.532 -1.574 0.00 0.00 -0.001 C ATOM 5 C LIG 1 -0.716 -0.228 -0.570 0.00 0.00 +0.092 C ATOM 6 N LIG 1 -1.621 -1.011 -1.453 0.00 0.00 -0.301 NA ATOM 7 C LIG 1 -0.437 -1.756 -1.954 0.00 0.00 +0.092 C ATOM 8 C LIG 1 1.785 -0.905 -0.938 0.00 0.00 +0.028 C ATOM 9 C LIG 1 2.791 0.254 -0.978 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 4.630 3.544 0.600 0.00 0.00 +0.147 A ATOM 11 C LIG 1 4.131 4.828 0.428 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 4.913 6.237 1.024 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 2.944 4.924 -0.251 0.00 0.00 +0.137 A ATOM 14 N LIG 1 2.272 3.860 -0.729 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 2.804 2.643 -0.528 0.00 0.00 +0.220 A ATOM 16 N LIG 1 3.970 2.469 0.119 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 5.871 3.379 1.273 0.00 0.00 -0.298 N ATOM 18 H LIG 1 5.917 4.003 2.072 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 8.346 -2.008 -0.343 0.00 0.00 +0.186 A ATOM 20 C LIG 1 9.280 -2.151 0.832 0.00 0.00 +0.294 A ATOM 21 O LIG 1 10.038 -3.125 0.850 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 9.252 -1.178 1.842 0.00 0.00 -0.303 N ATOM 23 C LIG 1 8.406 -0.024 1.729 0.00 0.00 +0.053 A ATOM 24 C LIG 1 7.557 0.092 0.618 0.00 0.00 +0.004 A ATOM 25 C LIG 1 6.707 1.206 0.467 0.00 0.00 +0.033 A ATOM 26 C LIG 1 6.669 2.229 1.414 0.00 0.00 +0.033 A ATOM 27 C LIG 1 7.538 2.128 2.501 0.00 0.00 +0.025 A ATOM 28 C LIG 1 8.383 1.019 2.660 0.00 0.00 +0.028 A ATOM 29 C LIG 1 7.543 -0.938 -0.414 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 10.149 -1.409 2.996 0.00 0.00 +0.085 C ATOM 31 C LIG 1 9.422 -1.587 4.332 0.00 0.00 +0.030 C ATOM 32 C LIG 1 11.337 -0.444 3.057 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 8.423 -3.025 -1.280 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 7.666 -2.937 -2.478 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 10.235 -0.801 -4.290 0.00 0.00 +0.128 C ATOM 36 N LIG 1 9.573 -1.812 -3.507 0.00 0.00 -0.316 N ATOM 37 H LIG 1 10.080 -2.246 -2.742 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 8.196 -1.904 -3.474 0.00 0.00 +0.250 C ATOM 39 O LIG 1 7.448 -1.244 -4.188 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 C LIG 1 -2.496 -1.906 -0.689 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 -3.861 -1.294 -0.308 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -3.764 -0.108 0.664 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -5.154 0.414 1.042 0.00 0.00 +0.105 C ATOM 44 N LIG 1 -5.904 0.743 -0.179 0.00 0.00 -0.330 N ATOM 45 C LIG 1 -6.063 -0.368 -1.122 0.00 0.00 +0.105 C ATOM 46 C LIG 1 -4.683 -0.880 -1.542 0.00 0.00 +0.024 C BRANCH 44 47 ATOM 47 C LIG 1 -7.014 1.553 0.064 0.00 0.00 +0.035 A ATOM 48 C LIG 1 -8.302 1.113 0.337 0.00 0.00 +0.003 A ATOM 49 C LIG 1 -8.864 -0.265 0.453 0.00 0.00 +0.146 C ATOM 50 N LIG 1 -10.233 -0.041 0.896 0.00 0.00 -0.282 N ATOM 51 C LIG 1 -10.563 1.303 0.859 0.00 0.00 +0.248 C ATOM 52 O LIG 1 -11.654 1.818 1.011 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 -9.327 2.038 0.576 0.00 0.00 +0.043 A ATOM 54 C LIG 1 -9.142 3.405 0.563 0.00 0.00 +0.013 A ATOM 55 C LIG 1 -7.856 3.865 0.305 0.00 0.00 +0.003 A ATOM 56 C LIG 1 -6.814 2.950 0.066 0.00 0.00 +0.023 A BRANCH 50 57 ATOM 57 C LIG 1 -11.209 -1.126 0.938 0.00 0.00 +0.163 C ATOM 58 C LIG 1 -11.890 -1.313 -0.427 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -11.321 -1.117 -1.501 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -13.163 -1.837 -0.404 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -13.607 -1.955 -1.304 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -13.882 -2.265 0.684 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -14.994 -2.768 0.550 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -13.201 -2.154 2.026 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -12.245 -0.973 2.053 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11