REMARK Name = BDB038001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.776 0.234 2.180 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.137 -0.225 0.837 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.281 -1.426 0.436 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.219 -1.125 0.573 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.506 -0.668 2.011 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.359 0.530 2.401 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.784 2.144 2.731 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.372 3.091 3.656 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.409 4.306 4.293 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.057 3.022 4.043 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.188 2.106 3.571 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.643 1.217 2.675 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.921 1.221 2.255 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.140 2.131 2.311 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.469 3.080 2.163 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 -8.751 -3.063 -0.705 0.00 0.00 +0.152 C ATOM 17 N LIG 1 -9.149 -1.664 -0.646 0.00 0.00 -0.308 N ATOM 18 C LIG 1 -8.366 -0.737 0.101 0.00 0.00 +0.052 A ATOM 19 C LIG 1 -8.748 0.609 0.133 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -7.991 1.544 0.861 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -6.835 1.166 1.556 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -6.482 -0.184 1.540 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -9.942 1.044 -0.587 0.00 0.00 +0.061 A ATOM 24 C LIG 1 -10.700 0.176 -1.276 0.00 0.00 +0.186 A ATOM 25 C LIG 1 -7.228 -1.123 0.816 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -10.296 -1.277 -1.338 0.00 0.00 +0.293 A ATOM 27 O LIG 1 -10.989 -2.064 -1.984 0.00 0.00 -0.264 OA BRANCH 24 28 ATOM 28 O LIG 1 -11.832 0.512 -2.003 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.570 1.669 -1.571 0.00 0.00 +0.225 C ATOM 30 C LIG 1 -13.922 1.887 -2.269 0.00 0.00 +0.206 C ATOM 31 O LIG 1 -13.597 3.269 -2.561 0.00 0.00 -0.372 OA ATOM 32 C LIG 1 -12.214 3.020 -2.210 0.00 0.00 +0.206 C ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 1.040 -2.372 0.185 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.491 -2.170 0.278 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 3.032 -1.268 -0.768 0.00 0.00 +0.103 C ATOM 36 C LIG 1 4.013 -1.923 -1.768 0.00 0.00 +0.120 C ATOM 37 N LIG 1 5.124 -2.607 -1.080 0.00 0.00 -0.327 N ATOM 38 C LIG 1 4.736 -3.316 0.165 0.00 0.00 +0.120 C ATOM 39 C LIG 1 3.203 -3.468 0.287 0.00 0.00 +0.103 C BRANCH 37 40 ATOM 40 C LIG 1 6.407 -2.053 -1.055 0.00 0.00 +0.031 A ATOM 41 C LIG 1 6.661 -0.697 -1.318 0.00 0.00 +0.037 A ATOM 42 C LIG 1 7.971 -0.251 -1.278 0.00 0.00 +0.051 A ATOM 43 C LIG 1 8.518 1.086 -1.497 0.00 0.00 +0.255 C ATOM 44 N LIG 1 9.876 0.987 -1.345 0.00 0.00 -0.222 N ATOM 45 C LIG 1 10.251 -0.291 -1.039 0.00 0.00 +0.254 C ATOM 46 O LIG 1 11.367 -0.736 -0.853 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 7.844 2.070 -1.736 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 9.028 -1.089 -0.991 0.00 0.00 +0.050 A ATOM 49 C LIG 1 8.838 -2.425 -0.729 0.00 0.00 +0.015 A ATOM 50 C LIG 1 7.518 -2.896 -0.764 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 10.783 2.113 -1.514 0.00 0.00 +0.171 C ATOM 52 C LIG 1 11.752 1.810 -2.655 0.00 0.00 +0.240 C ATOM 53 O LIG 1 11.374 1.471 -3.776 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 13.092 1.886 -2.366 0.00 0.00 -0.255 N ATOM 55 H LIG 1 13.710 1.667 -3.136 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 13.674 1.781 -1.130 0.00 0.00 +0.219 C ATOM 57 O LIG 1 14.880 1.571 -1.021 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 12.766 1.872 0.071 0.00 0.00 +0.098 C ATOM 59 C LIG 1 11.467 2.594 -0.237 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 9