REMARK Name = BDB038073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.290 0.891 2.645 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.145 1.141 2.806 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.955 -0.159 2.586 0.00 0.00 +0.104 C ATOM 4 N LIG 1 0.690 -0.804 1.273 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -0.772 -1.058 1.188 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -1.640 0.209 1.395 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.169 3.045 2.791 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.740 4.051 3.646 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.734 5.365 4.136 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.454 3.937 4.112 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.631 2.924 3.785 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.102 1.980 2.953 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.347 2.030 2.446 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.484 3.116 2.258 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.128 3.431 2.978 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.298 0.628 -0.561 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.552 -0.112 -1.643 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.203 -0.849 -2.388 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.171 0.085 -1.760 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.447 0.830 -0.765 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.161 1.468 0.259 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.493 2.214 1.250 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.099 2.323 1.271 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.395 1.700 0.245 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.052 0.957 -0.749 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.615 1.373 0.318 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.463 -0.581 -2.877 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -8.055 -0.251 -4.255 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -7.358 -2.092 -2.661 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.669 0.460 -0.579 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.462 1.160 0.373 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -15.561 -0.339 -1.254 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -14.235 0.141 -0.969 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.443 -0.260 -1.468 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -13.946 0.848 0.177 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -14.798 1.225 0.979 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 1.566 -1.989 0.972 0.00 0.00 +0.019 C ATOM 38 C LIG 1 1.507 -3.059 2.091 0.00 0.00 +0.028 C ATOM 39 C LIG 1 1.092 -2.663 -0.346 0.00 0.00 +0.028 C BRANCH 37 40 ATOM 40 C LIG 1 3.062 -1.503 0.788 0.00 0.00 +0.012 C ATOM 41 C LIG 1 4.107 -2.635 0.625 0.00 0.00 +0.024 C ATOM 42 C LIG 1 5.307 -2.261 -0.254 0.00 0.00 +0.105 C ATOM 43 N LIG 1 5.693 -0.867 -0.036 0.00 0.00 -0.330 N ATOM 44 C LIG 1 4.646 0.147 -0.264 0.00 0.00 +0.105 C ATOM 45 C LIG 1 3.247 -0.471 -0.336 0.00 0.00 +0.024 C BRANCH 43 46 ATOM 46 C LIG 1 7.009 -0.455 -0.283 0.00 0.00 +0.030 A ATOM 47 C LIG 1 7.939 -1.261 -0.965 0.00 0.00 +0.037 A ATOM 48 C LIG 1 9.230 -0.791 -1.133 0.00 0.00 +0.051 A ATOM 49 C LIG 1 10.384 -1.415 -1.777 0.00 0.00 +0.255 C ATOM 50 N LIG 1 11.424 -0.527 -1.669 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.051 0.593 -0.980 0.00 0.00 +0.254 C ATOM 52 O LIG 1 11.727 1.545 -0.645 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.364 -2.511 -2.304 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 9.636 0.436 -0.656 0.00 0.00 +0.050 A ATOM 55 C LIG 1 8.774 1.266 0.020 0.00 0.00 +0.015 A ATOM 56 C LIG 1 7.461 0.807 0.200 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 12.783 -0.843 -2.088 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.630 -1.106 -0.841 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.230 -1.769 0.116 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 14.889 -0.566 -0.833 0.00 0.00 -0.255 N ATOM 61 H LIG 1 15.436 -0.787 -0.011 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 15.219 0.644 -1.383 0.00 0.00 +0.219 C ATOM 63 O LIG 1 16.207 1.259 -0.991 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 14.274 1.214 -2.409 0.00 0.00 +0.098 C ATOM 65 C LIG 1 13.411 0.150 -3.067 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 4 37 TORSDOF 11