REMARK Name = BDB037974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.672 0.877 1.408 0.00 0.00 -0.300 N ATOM 2 C LIG 1 3.288 -0.271 0.760 0.00 0.00 +0.108 C ATOM 3 C LIG 1 2.315 -0.894 -0.242 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.854 -0.943 0.271 0.00 0.00 +0.009 C ATOM 5 C LIG 1 0.808 -0.685 1.787 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.439 0.662 2.157 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.158 3.558 -0.453 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.541 4.671 0.096 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.846 6.279 -0.429 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.629 4.424 1.092 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.321 3.189 1.532 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.962 2.151 0.969 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.869 2.316 -0.007 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.124 3.740 -1.478 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.823 4.468 -2.118 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 8.621 -1.315 -1.831 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.061 -1.126 -3.266 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.790 -1.973 -3.788 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.608 0.004 -3.947 0.00 0.00 -0.308 N ATOM 20 C LIG 1 9.045 0.198 -5.321 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.737 0.954 -3.341 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.323 0.752 -2.020 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.459 1.669 -1.399 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.972 2.789 -2.079 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.415 2.998 -3.390 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.278 2.091 -4.018 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.797 -0.412 -1.276 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 9.124 -2.441 -1.209 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 8.700 -2.784 0.096 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 9.532 -1.909 3.701 0.00 0.00 +0.128 C ATOM 31 N LIG 1 8.974 -2.492 2.505 0.00 0.00 -0.316 N ATOM 32 H LIG 1 8.620 -3.438 2.562 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 9.303 -1.981 1.259 0.00 0.00 +0.250 C ATOM 34 O LIG 1 9.985 -0.972 1.115 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -0.009 0.038 -0.557 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 N LIG 1 -1.438 0.036 -0.245 0.00 0.00 -0.298 N ATOM 37 C LIG 1 -2.212 -1.069 -0.593 0.00 0.00 +0.233 C ATOM 38 O LIG 1 -1.737 -2.029 -1.204 0.00 0.00 -0.274 OA ATOM 39 C LIG 1 -3.723 -1.033 -0.281 0.00 0.00 +0.201 C ATOM 40 N LIG 1 -4.122 -0.022 0.728 0.00 0.00 -0.320 N ATOM 41 C LIG 1 -3.481 1.282 0.494 0.00 0.00 +0.124 C ATOM 42 C LIG 1 -1.966 1.097 0.613 0.00 0.00 +0.126 C BRANCH 40 43 ATOM 43 C LIG 1 -5.465 0.033 1.125 0.00 0.00 +0.031 A ATOM 44 C LIG 1 -6.498 -0.620 0.431 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -7.792 -0.509 0.912 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -9.043 -1.044 0.380 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -10.033 -0.667 1.248 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -9.541 0.125 2.251 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -10.141 0.675 3.154 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -9.129 -1.672 -0.657 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -8.097 0.207 2.050 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -7.124 0.849 2.779 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -5.807 0.748 2.308 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -11.458 -0.848 1.020 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -11.927 0.143 -0.051 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -11.335 1.185 -0.328 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -13.121 -0.165 -0.664 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -13.446 0.496 -1.356 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -13.860 -1.316 -0.542 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -14.893 -1.476 -1.185 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.371 -2.332 0.466 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -11.860 -2.268 0.630 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10