REMARK Name = BDB061716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.843 -0.278 -0.920 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -2.136 -0.194 0.284 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.733 -0.195 0.310 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -0.009 -0.279 -0.881 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.698 -0.392 -2.090 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -2.097 -0.387 -2.106 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.478 -0.286 -0.911 0.00 0.00 +0.244 C ATOM 8 N LIG 1 2.116 0.450 0.066 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.572 0.924 0.772 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.070 -0.903 -1.789 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.563 0.430 0.205 0.00 0.00 +0.120 C BRANCH 11 12 ATOM 12 C LIG 1 4.100 1.754 0.782 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 N LIG 1 5.536 1.835 1.068 0.00 0.00 -0.298 NA ATOM 14 C LIG 1 6.019 0.858 2.059 0.00 0.00 +0.103 C ATOM 15 C LIG 1 6.923 -0.274 1.512 0.00 0.00 +0.120 C ATOM 16 N LIG 1 8.060 0.263 0.742 0.00 0.00 -0.327 N ATOM 17 C LIG 1 7.870 1.595 0.138 0.00 0.00 +0.120 C ATOM 18 C LIG 1 6.372 1.860 -0.145 0.00 0.00 +0.103 C BRANCH 16 19 ATOM 19 C LIG 1 9.282 -0.390 0.703 0.00 0.00 +0.031 A ATOM 20 C LIG 1 10.472 0.295 0.399 0.00 0.00 +0.037 A ATOM 21 C LIG 1 11.665 -0.407 0.381 0.00 0.00 +0.051 A ATOM 22 C LIG 1 13.025 0.050 0.112 0.00 0.00 +0.255 C ATOM 23 N LIG 1 13.841 -1.040 0.235 0.00 0.00 -0.222 N ATOM 24 C LIG 1 13.125 -2.166 0.543 0.00 0.00 +0.254 C ATOM 25 O LIG 1 13.517 -3.309 0.685 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 13.324 1.199 -0.149 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 11.727 -1.757 0.648 0.00 0.00 +0.050 A ATOM 28 C LIG 1 10.597 -2.483 0.939 0.00 0.00 +0.015 A ATOM 29 C LIG 1 9.379 -1.786 0.961 0.00 0.00 +0.024 A BRANCH 23 30 ATOM 30 C LIG 1 15.285 -1.040 0.048 0.00 0.00 +0.171 C ATOM 31 C LIG 1 15.924 -0.052 1.022 0.00 0.00 +0.240 C ATOM 32 O LIG 1 15.751 -0.113 2.239 0.00 0.00 -0.273 OA ATOM 33 N LIG 1 16.672 0.961 0.475 0.00 0.00 -0.255 N ATOM 34 H LIG 1 17.067 1.613 1.140 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 16.630 1.421 -0.816 0.00 0.00 +0.219 C ATOM 36 O LIG 1 17.158 2.488 -1.119 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 15.869 0.590 -1.820 0.00 0.00 +0.098 C ATOM 38 C LIG 1 15.750 -0.862 -1.395 0.00 0.00 +0.041 C ENDBRANCH 23 30 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 39 ATOM 39 N LIG 1 -4.238 -0.292 -1.008 0.00 0.00 -0.284 N ATOM 40 H LIG 1 -4.637 -0.268 -1.937 0.00 0.00 +0.155 HD BRANCH 39 48 ATOM 41 C LIG 1 -7.600 -0.212 0.158 0.00 0.00 +0.088 A ATOM 42 C LIG 1 -7.453 -0.242 1.543 0.00 0.00 +0.045 A ATOM 43 C LIG 1 -6.144 -0.300 1.989 0.00 0.00 +0.144 A ATOM 44 N LIG 1 -6.153 -0.328 3.357 0.00 0.00 -0.346 N ATOM 45 H LIG 1 -5.319 -0.372 3.925 0.00 0.00 +0.167 HD ATOM 46 C LIG 1 -7.446 -0.269 3.809 0.00 0.00 +0.085 A ATOM 47 N LIG 1 -5.036 -0.322 1.239 0.00 0.00 -0.196 NA ATOM 48 C LIG 1 -5.276 -0.273 -0.079 0.00 0.00 +0.222 A ATOM 49 C LIG 1 -8.274 -0.208 2.707 0.00 0.00 +0.031 A ATOM 50 N LIG 1 -6.502 -0.214 -0.636 0.00 0.00 -0.213 NA BRANCH 41 54 ATOM 51 N LIG 1 -10.992 -0.455 -1.038 0.00 0.00 -0.261 N ATOM 52 N LIG 1 -10.506 0.266 -2.058 0.00 0.00 -0.178 NA ATOM 53 C LIG 1 -9.220 0.439 -1.739 0.00 0.00 +0.144 A ATOM 54 C LIG 1 -8.881 -0.153 -0.503 0.00 0.00 +0.039 A ATOM 55 C LIG 1 -10.050 -0.764 -0.093 0.00 0.00 +0.119 A BRANCH 51 58 ATOM 56 N LIG 1 -14.289 -0.206 -0.401 0.00 0.00 -0.176 NA ATOM 57 C LIG 1 -13.080 -0.697 0.335 0.00 0.00 +0.141 C ATOM 58 C LIG 1 -12.382 -0.947 -1.026 0.00 0.00 +0.105 C ATOM 59 C LIG 1 -13.392 0.105 -1.565 0.00 0.00 +0.141 C BRANCH 56 60 ATOM 60 S LIG 1 -15.401 0.872 0.289 0.00 0.00 +0.032 S ATOM 61 O LIG 1 -14.733 2.149 0.417 0.00 0.00 -0.158 OA ATOM 62 O LIG 1 -15.975 0.202 1.435 0.00 0.00 -0.158 OA BRANCH 60 64 ATOM 63 C LIG 1 -17.777 1.880 -0.606 0.00 0.00 +0.029 C ATOM 64 C LIG 1 -16.629 0.975 -1.007 0.00 0.00 +0.182 C ENDBRANCH 60 64 ENDBRANCH 56 60 BRANCH 58 65 ATOM 65 C LIG 1 -12.502 -2.371 -1.552 0.00 0.00 +0.151 C BRANCH 65 66 ATOM 66 C LIG 1 -12.219 -2.463 -2.991 0.00 0.00 +0.065 C ATOM 67 N LIG 1 -12.025 -2.556 -4.130 0.00 0.00 -0.196 NA ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 51 58 ENDBRANCH 41 54 ENDBRANCH 39 48 ENDBRANCH 1 39 TORSDOF 14