REMARK Name = BDB036078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.480 -0.895 1.020 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.146 -0.002 1.885 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.447 0.585 2.943 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.099 0.274 3.155 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.552 -0.611 2.294 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.137 -1.212 1.235 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.949 -1.009 2.569 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.898 -0.871 1.561 0.00 0.00 -0.297 N ATOM 9 C LIG 1 2.796 0.042 0.422 0.00 0.00 +0.108 C ATOM 10 C LIG 1 3.179 -0.665 -0.881 0.00 0.00 +0.027 C ATOM 11 C LIG 1 4.434 -1.522 -0.739 0.00 0.00 -0.012 C ATOM 12 C LIG 1 5.222 -1.822 -2.005 0.00 0.00 +0.071 C ATOM 13 C LIG 1 4.395 -2.903 -1.359 0.00 0.00 +0.025 C ATOM 14 C LIG 1 5.156 -1.353 0.587 0.00 0.00 +0.027 C ATOM 15 C LIG 1 4.194 -1.519 1.766 0.00 0.00 +0.108 C ATOM 16 O LIG 1 2.193 -1.511 3.662 0.00 0.00 -0.270 OA BRANCH 12 17 ATOM 17 C LIG 1 6.646 -2.007 -1.996 0.00 0.00 -0.093 C ATOM 18 C LIG 1 7.823 -2.248 -2.021 0.00 0.00 -0.066 C BRANCH 18 19 ATOM 19 C LIG 1 9.202 -2.617 -2.085 0.00 0.00 +0.030 A ATOM 20 C LIG 1 10.214 -1.751 -1.710 0.00 0.00 -0.003 A ATOM 21 C LIG 1 10.151 -0.345 -1.212 0.00 0.00 +0.146 C ATOM 22 N LIG 1 11.551 -0.039 -0.934 0.00 0.00 -0.282 N ATOM 23 C LIG 1 12.398 -1.054 -1.355 0.00 0.00 +0.248 C ATOM 24 O LIG 1 13.613 -1.057 -1.370 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 11.544 -2.159 -1.802 0.00 0.00 +0.043 A ATOM 26 C LIG 1 11.923 -3.409 -2.259 0.00 0.00 +0.013 A ATOM 27 C LIG 1 10.908 -4.287 -2.634 0.00 0.00 +0.002 A ATOM 28 C LIG 1 9.559 -3.894 -2.547 0.00 0.00 +0.017 A BRANCH 22 29 ATOM 29 C LIG 1 12.050 1.311 -0.699 0.00 0.00 +0.163 C ATOM 30 C LIG 1 11.984 2.179 -1.967 0.00 0.00 +0.240 C ATOM 31 O LIG 1 11.741 1.748 -3.092 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 12.210 3.521 -1.771 0.00 0.00 -0.255 N ATOM 33 H LIG 1 12.145 4.085 -2.610 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 11.977 4.206 -0.606 0.00 0.00 +0.219 C ATOM 35 O LIG 1 11.814 5.423 -0.614 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 11.951 3.388 0.665 0.00 0.00 +0.098 C ATOM 37 C LIG 1 11.312 2.026 0.428 0.00 0.00 +0.041 C ENDBRANCH 22 29 ENDBRANCH 18 19 ENDBRANCH 12 17 ENDBRANCH 5 7 BRANCH 2 38 ATOM 38 N LIG 1 -3.513 0.226 1.630 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -3.906 -0.367 0.907 0.00 0.00 +0.155 HD ATOM 40 C LIG 1 -4.364 1.142 2.203 0.00 0.00 +0.235 C ATOM 41 O LIG 1 -4.066 1.954 3.077 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.800 1.097 1.646 0.00 0.00 +0.149 C ATOM 43 C LIG 1 -5.929 1.444 0.147 0.00 0.00 +0.061 C ATOM 44 C LIG 1 -7.118 0.552 -0.361 0.00 0.00 +0.037 C ATOM 45 C LIG 1 -6.700 -0.484 -1.407 0.00 0.00 -0.017 A ATOM 46 C LIG 1 -7.655 -0.541 -2.424 0.00 0.00 +0.032 A ATOM 47 C LIG 1 -7.590 -1.489 -3.432 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -6.518 -2.377 -3.435 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -5.548 -2.329 -2.426 0.00 0.00 +0.020 A ATOM 50 CL LIG 1 -6.391 -3.558 -4.679 0.00 0.00 -0.083 Cl ATOM 51 N LIG 1 -8.717 0.379 -2.263 0.00 0.00 -0.343 N ATOM 52 H LIG 1 -9.554 -0.128 -1.980 0.00 0.00 +0.146 HD ATOM 53 C LIG 1 -5.644 -1.387 -1.398 0.00 0.00 +0.007 A ATOM 54 C LIG 1 -8.199 1.280 -1.215 0.00 0.00 +0.115 C ATOM 55 C LIG 1 -7.599 -0.224 0.913 0.00 0.00 +0.068 C ATOM 56 N LIG 1 -6.359 -0.270 1.731 0.00 0.00 -0.301 NA ATOM 57 H LIG 1 -6.556 -0.515 2.703 0.00 0.00 +0.123 HD BRANCH 43 58 ATOM 58 C LIG 1 -6.010 2.947 -0.077 0.00 0.00 -0.005 A ATOM 59 C LIG 1 -5.074 3.569 -0.921 0.00 0.00 +0.145 A ATOM 60 F LIG 1 -4.119 2.825 -1.502 0.00 0.00 -0.204 F ATOM 61 C LIG 1 -5.112 4.945 -1.155 0.00 0.00 +0.076 A ATOM 62 CL LIG 1 -3.950 5.693 -2.182 0.00 0.00 -0.081 Cl ATOM 63 C LIG 1 -6.091 5.729 -0.548 0.00 0.00 +0.023 A ATOM 64 C LIG 1 -7.028 5.131 0.294 0.00 0.00 +0.002 A ATOM 65 C LIG 1 -6.986 3.752 0.531 0.00 0.00 +0.007 A ENDBRANCH 43 58 BRANCH 55 66 ATOM 66 C LIG 1 -8.758 0.399 1.739 0.00 0.00 +0.025 C BRANCH 66 67 ATOM 67 C LIG 1 -10.051 -0.461 1.863 0.00 0.00 -0.036 C ATOM 68 C LIG 1 -10.623 -0.852 0.493 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -11.114 0.376 2.604 0.00 0.00 +0.010 C ATOM 70 C LIG 1 -9.778 -1.733 2.685 0.00 0.00 +0.010 C ENDBRANCH 66 67 ENDBRANCH 55 66 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 1 72 ATOM 71 C LIG 1 -1.518 -1.818 -1.166 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -2.238 -1.431 0.002 0.00 0.00 -0.493 OA ENDBRANCH 1 72 TORSDOF 10