REMARK Name = BDB036085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.455 1.834 1.221 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.191 0.684 1.593 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.522 -0.439 2.085 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.128 -0.428 2.208 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.599 0.697 1.806 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.064 1.835 1.327 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.069 0.769 1.966 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.885 -0.235 1.441 0.00 0.00 -0.297 N ATOM 9 C LIG 1 2.486 -1.213 0.426 0.00 0.00 +0.108 C ATOM 10 C LIG 1 3.118 -2.577 0.708 0.00 0.00 +0.027 C ATOM 11 C LIG 1 4.634 -2.493 0.880 0.00 0.00 -0.012 C ATOM 12 C LIG 1 5.470 -3.629 0.305 0.00 0.00 +0.071 C ATOM 13 C LIG 1 5.285 -3.513 1.792 0.00 0.00 +0.025 C ATOM 14 C LIG 1 5.183 -1.077 0.885 0.00 0.00 +0.027 C ATOM 15 C LIG 1 4.315 -0.145 1.734 0.00 0.00 +0.108 C ATOM 16 O LIG 1 2.514 1.760 2.546 0.00 0.00 -0.270 OA BRANCH 12 17 ATOM 17 C LIG 1 6.779 -3.398 -0.236 0.00 0.00 -0.093 C ATOM 18 C LIG 1 7.870 -3.247 -0.714 0.00 0.00 -0.066 C BRANCH 18 19 ATOM 19 C LIG 1 9.171 -3.121 -1.292 0.00 0.00 +0.030 A ATOM 20 C LIG 1 9.854 -1.917 -1.304 0.00 0.00 -0.003 A ATOM 21 C LIG 1 9.459 -0.577 -0.783 0.00 0.00 +0.146 C ATOM 22 N LIG 1 10.614 0.246 -1.109 0.00 0.00 -0.282 N ATOM 23 C LIG 1 11.597 -0.463 -1.773 0.00 0.00 +0.248 C ATOM 24 O LIG 1 12.656 -0.057 -2.204 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 11.116 -1.842 -1.894 0.00 0.00 +0.043 A ATOM 26 C LIG 1 11.742 -2.924 -2.482 0.00 0.00 +0.013 A ATOM 27 C LIG 1 11.060 -4.141 -2.469 0.00 0.00 +0.002 A ATOM 28 C LIG 1 9.787 -4.237 -1.878 0.00 0.00 +0.017 A BRANCH 22 29 ATOM 29 C LIG 1 10.680 1.658 -0.754 0.00 0.00 +0.163 C ATOM 30 C LIG 1 10.885 2.520 -2.004 0.00 0.00 +0.240 C ATOM 31 O LIG 1 10.034 2.614 -2.889 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 12.099 3.152 -2.128 0.00 0.00 -0.255 N ATOM 33 H LIG 1 12.235 3.672 -2.985 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 13.214 3.018 -1.341 0.00 0.00 +0.219 C ATOM 35 O LIG 1 14.263 3.585 -1.639 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 13.099 2.142 -0.118 0.00 0.00 +0.098 C ATOM 37 C LIG 1 11.664 2.002 0.361 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 -3.591 0.760 1.425 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -3.887 1.663 1.067 0.00 0.00 +0.155 HD ATOM 40 C LIG 1 -4.548 -0.219 1.621 0.00 0.00 +0.235 C ATOM 41 O LIG 1 -4.338 -1.332 2.096 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.959 0.264 1.193 0.00 0.00 +0.149 C ATOM 43 C LIG 1 -6.010 0.616 -0.318 0.00 0.00 +0.061 C ATOM 44 C LIG 1 -7.258 -0.146 -0.855 0.00 0.00 +0.037 C ATOM 45 C LIG 1 -6.789 -1.336 -1.683 0.00 0.00 -0.017 A ATOM 46 C LIG 1 -6.992 -1.072 -3.039 0.00 0.00 +0.032 A ATOM 47 C LIG 1 -6.552 -1.945 -4.018 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -5.945 -3.133 -3.613 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -5.759 -3.422 -2.254 0.00 0.00 +0.020 A ATOM 50 CL LIG 1 -5.404 -4.258 -4.802 0.00 0.00 -0.083 Cl ATOM 51 N LIG 1 -7.582 0.196 -3.288 0.00 0.00 -0.343 N ATOM 52 H LIG 1 -6.841 0.834 -3.586 0.00 0.00 +0.146 HD ATOM 53 C LIG 1 -6.175 -2.515 -1.276 0.00 0.00 +0.007 A ATOM 54 C LIG 1 -8.109 0.545 -1.952 0.00 0.00 +0.115 C ATOM 55 C LIG 1 -8.045 -0.577 0.409 0.00 0.00 +0.068 C ATOM 56 N LIG 1 -6.974 -0.791 1.393 0.00 0.00 -0.301 NA ATOM 57 H LIG 1 -7.292 -0.832 2.357 0.00 0.00 +0.123 HD BRANCH 43 58 ATOM 58 C LIG 1 -5.935 2.111 -0.603 0.00 0.00 -0.005 A ATOM 59 C LIG 1 -5.037 2.581 -1.578 0.00 0.00 +0.145 A ATOM 60 F LIG 1 -4.267 1.700 -2.233 0.00 0.00 -0.204 F ATOM 61 C LIG 1 -4.920 3.942 -1.865 0.00 0.00 +0.076 A ATOM 62 CL LIG 1 -3.798 4.495 -3.047 0.00 0.00 -0.081 Cl ATOM 63 C LIG 1 -5.712 4.866 -1.189 0.00 0.00 +0.023 A ATOM 64 C LIG 1 -6.613 4.422 -0.222 0.00 0.00 +0.002 A ATOM 65 C LIG 1 -6.724 3.059 0.069 0.00 0.00 +0.007 A ENDBRANCH 43 58 BRANCH 55 66 ATOM 66 C LIG 1 -9.092 0.432 0.947 0.00 0.00 +0.025 C BRANCH 66 67 ATOM 67 C LIG 1 -10.399 -0.180 1.527 0.00 0.00 -0.036 C ATOM 68 C LIG 1 -11.296 0.977 2.015 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -10.111 -1.106 2.720 0.00 0.00 +0.010 C ATOM 70 C LIG 1 -11.173 -0.962 0.452 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 -1.511 4.063 0.370 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -2.214 2.892 0.769 0.00 0.00 -0.493 OA ENDBRANCH 1 72 TORSDOF 10