REMARK Name = BDB063632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.176 -0.099 0.682 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.953 0.574 0.610 0.00 0.00 +0.121 A ATOM 3 N LIG 1 0.274 0.023 0.819 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 0.311 -1.300 1.115 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -0.839 -2.072 1.221 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -2.077 -1.465 0.999 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.638 -1.945 1.403 0.00 0.00 +0.265 C ATOM 8 N LIG 1 2.831 -1.397 0.911 0.00 0.00 -0.296 N ATOM 9 C LIG 1 4.092 -1.965 1.386 0.00 0.00 +0.108 C ATOM 10 C LIG 1 5.202 -0.922 1.362 0.00 0.00 +0.026 C ATOM 11 C LIG 1 5.446 -0.429 -0.071 0.00 0.00 -0.023 C ATOM 12 C LIG 1 6.703 -1.046 -0.769 0.00 0.00 +0.029 C ATOM 13 C LIG 1 7.056 0.369 -1.278 0.00 0.00 +0.071 C ATOM 14 C LIG 1 6.217 0.931 -0.111 0.00 0.00 +0.029 C ATOM 15 C LIG 1 4.187 -0.496 -0.955 0.00 0.00 +0.026 C ATOM 16 C LIG 1 2.914 -0.361 -0.122 0.00 0.00 +0.108 C ATOM 17 O LIG 1 1.639 -2.970 2.091 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 N LIG 1 8.451 0.669 -1.158 0.00 0.00 -0.340 N ATOM 19 H LIG 1 8.791 0.670 -0.188 0.00 0.00 +0.146 HD BRANCH 18 20 ATOM 20 C LIG 1 9.457 0.228 -2.042 0.00 0.00 +0.040 A ATOM 21 C LIG 1 10.789 0.163 -1.653 0.00 0.00 +0.070 A ATOM 22 C LIG 1 11.409 0.406 -0.351 0.00 0.00 +0.256 C ATOM 23 N LIG 1 12.757 0.217 -0.507 0.00 0.00 -0.222 N ATOM 24 C LIG 1 13.053 -0.212 -1.771 0.00 0.00 +0.255 C ATOM 25 O LIG 1 14.123 -0.563 -2.231 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 10.792 0.701 0.658 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 11.799 -0.221 -2.519 0.00 0.00 +0.051 A ATOM 28 C LIG 1 11.554 -0.556 -3.835 0.00 0.00 +0.014 A ATOM 29 C LIG 1 10.230 -0.482 -4.269 0.00 0.00 +0.003 A ATOM 30 C LIG 1 9.199 -0.089 -3.385 0.00 0.00 +0.024 A BRANCH 23 31 ATOM 31 C LIG 1 13.686 0.210 0.613 0.00 0.00 +0.171 C ATOM 32 C LIG 1 13.921 -1.238 1.060 0.00 0.00 +0.240 C ATOM 33 O LIG 1 13.132 -2.157 0.845 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 15.063 -1.459 1.796 0.00 0.00 -0.255 N ATOM 35 H LIG 1 15.220 -2.415 2.085 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 16.101 -0.588 2.019 0.00 0.00 +0.219 C ATOM 37 O LIG 1 17.120 -0.951 2.598 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 15.891 0.839 1.570 0.00 0.00 +0.098 C ATOM 39 C LIG 1 15.018 0.899 0.326 0.00 0.00 +0.041 C ENDBRANCH 23 31 ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 4 7 BRANCH 1 44 ATOM 40 C LIG 1 -7.364 2.128 -0.216 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -6.068 1.581 0.000 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -4.952 2.442 0.019 0.00 0.00 -0.014 A ATOM 43 C LIG 1 -3.668 1.915 0.245 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -3.489 0.546 0.446 0.00 0.00 +0.073 A ATOM 45 N LIG 1 -4.551 -0.294 0.434 0.00 0.00 -0.254 NA ATOM 46 C LIG 1 -5.137 3.820 -0.184 0.00 0.00 +0.008 A ATOM 47 C LIG 1 -6.407 4.349 -0.408 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -5.786 0.226 0.214 0.00 0.00 +0.120 A ATOM 49 C LIG 1 -7.515 3.508 -0.424 0.00 0.00 +0.011 A BRANCH 40 55 ATOM 50 C LIG 1 -13.142 2.822 3.816 0.00 0.00 +0.109 C ATOM 51 C LIG 1 -11.805 3.057 3.162 0.00 0.00 +0.213 C ATOM 52 N LIG 1 -11.330 2.074 2.300 0.00 0.00 -0.297 N ATOM 53 C LIG 1 -9.961 2.277 1.789 0.00 0.00 +0.146 C ATOM 54 C LIG 1 -9.689 1.375 0.637 0.00 0.00 +0.018 A ATOM 55 C LIG 1 -8.564 1.295 -0.223 0.00 0.00 +0.098 A ATOM 56 N LIG 1 -8.717 0.301 -1.111 0.00 0.00 -0.170 NA ATOM 57 N LIG 1 -9.927 -0.237 -0.843 0.00 0.00 -0.264 N ATOM 58 C LIG 1 -10.536 0.372 0.214 0.00 0.00 +0.046 A ATOM 59 C LIG 1 -11.854 0.091 0.834 0.00 0.00 +0.074 C ATOM 60 C LIG 1 -11.878 0.700 2.252 0.00 0.00 +0.114 C ATOM 61 O LIG 1 -11.181 4.095 3.387 0.00 0.00 -0.276 OA BRANCH 57 62 ATOM 62 C LIG 1 -10.363 -1.361 -1.663 0.00 0.00 +0.112 C ATOM 63 C LIG 1 -11.734 -1.156 -2.312 0.00 0.00 +0.055 C ATOM 64 C LIG 1 -12.103 -2.383 -3.132 0.00 0.00 +0.162 C ATOM 65 O LIG 1 -12.064 -3.552 -2.314 0.00 0.00 -0.380 OA ATOM 66 C LIG 1 -10.753 -3.823 -1.818 0.00 0.00 +0.162 C ATOM 67 C LIG 1 -10.287 -2.693 -0.913 0.00 0.00 +0.055 C ENDBRANCH 57 62 ENDBRANCH 40 55 ENDBRANCH 1 44 TORSDOF 7