REMARK Name = BDB050055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.987 0.262 2.310 0.00 0.00 +0.220 A ATOM 2 N LIG 1 3.306 0.022 2.347 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 4.026 0.660 3.286 0.00 0.00 +0.095 A ATOM 4 C LIG 1 3.482 1.532 4.199 0.00 0.00 +0.050 A ATOM 5 C LIG 1 2.129 1.709 4.093 0.00 0.00 +0.116 A ATOM 6 N LIG 1 1.373 1.091 3.170 0.00 0.00 -0.223 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 5.451 0.383 3.243 0.00 0.00 +0.100 A ATOM 8 N LIG 1 6.133 -0.286 4.249 0.00 0.00 -0.297 N ATOM 9 C LIG 1 7.466 -0.367 3.853 0.00 0.00 +0.139 A ATOM 10 C LIG 1 8.382 -0.995 4.743 0.00 0.00 +0.047 A ATOM 11 C LIG 1 7.943 -1.501 5.911 0.00 0.00 +0.005 A ATOM 12 C LIG 1 6.542 -1.427 6.288 0.00 0.00 +0.018 A ATOM 13 N LIG 1 7.650 0.160 2.665 0.00 0.00 -0.227 NA ATOM 14 C LIG 1 5.674 -0.827 5.456 0.00 0.00 +0.093 A ATOM 15 C LIG 1 6.410 0.614 2.264 0.00 0.00 +0.099 A BRANCH 15 16 ATOM 16 C LIG 1 6.233 1.228 0.954 0.00 0.00 +0.003 A ATOM 17 C LIG 1 7.047 0.789 -0.103 0.00 0.00 +0.023 A ATOM 18 C LIG 1 6.938 1.359 -1.378 0.00 0.00 +0.038 A ATOM 19 C LIG 1 5.984 2.357 -1.609 0.00 0.00 +0.013 A ATOM 20 C LIG 1 5.176 2.805 -0.566 0.00 0.00 +0.001 A ATOM 21 C LIG 1 5.309 2.252 0.711 0.00 0.00 +0.010 A BRANCH 18 22 ATOM 22 C LIG 1 7.804 0.920 -2.512 0.00 0.00 +0.248 C ATOM 23 N LIG 1 9.062 0.484 -2.146 0.00 0.00 -0.277 N ATOM 24 H LIG 1 9.382 0.726 -1.212 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 7.383 1.050 -3.654 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 10.064 -0.043 -2.995 0.00 0.00 +0.105 A ATOM 27 C LIG 1 11.374 -0.039 -2.497 0.00 0.00 +0.147 A ATOM 28 F LIG 1 11.610 0.454 -1.270 0.00 0.00 -0.203 F ATOM 29 C LIG 1 12.451 -0.519 -3.240 0.00 0.00 +0.040 A ATOM 30 C LIG 1 12.231 -1.036 -4.513 0.00 0.00 +0.006 A ATOM 31 C LIG 1 10.932 -1.080 -5.018 0.00 0.00 +0.040 A ATOM 32 C LIG 1 9.859 -0.595 -4.262 0.00 0.00 +0.147 A ATOM 33 F LIG 1 8.634 -0.760 -4.776 0.00 0.00 -0.203 F ENDBRANCH 23 26 ENDBRANCH 18 22 ENDBRANCH 15 16 ENDBRANCH 3 7 BRANCH 1 34 ATOM 34 N LIG 1 1.294 -0.399 1.307 0.00 0.00 -0.281 N ATOM 35 H LIG 1 1.929 -0.930 0.722 0.00 0.00 +0.155 HD BRANCH 34 40 ATOM 36 C LIG 1 -2.402 0.262 1.021 0.00 0.00 -0.025 A ATOM 37 C LIG 1 -2.703 -0.489 -0.130 0.00 0.00 +0.036 A ATOM 38 C LIG 1 -1.662 -1.184 -0.773 0.00 0.00 +0.071 A ATOM 39 C LIG 1 -0.347 -1.145 -0.301 0.00 0.00 +0.143 A ATOM 40 C LIG 1 -0.035 -0.405 0.856 0.00 0.00 +0.076 A ATOM 41 C LIG 1 -1.071 0.279 1.497 0.00 0.00 +0.032 A BRANCH 37 42 ATOM 42 N LIG 1 -3.978 -0.637 -0.688 0.00 0.00 -0.329 N ATOM 43 C LIG 1 -4.557 0.552 -1.315 0.00 0.00 +0.106 C ATOM 44 C LIG 1 -6.084 0.539 -1.241 0.00 0.00 +0.038 C ATOM 45 C LIG 1 -6.631 -0.828 -1.688 0.00 0.00 +0.060 C ATOM 46 C LIG 1 -5.998 -1.995 -0.894 0.00 0.00 +0.038 C ATOM 47 C LIG 1 -4.864 -1.553 0.027 0.00 0.00 +0.106 C BRANCH 45 48 ATOM 48 N LIG 1 -8.104 -0.950 -1.701 0.00 0.00 -0.297 NA ATOM 49 C LIG 1 -8.776 -0.669 -0.419 0.00 0.00 +0.102 C ATOM 50 C LIG 1 -9.635 0.610 -0.388 0.00 0.00 +0.124 C ATOM 51 N LIG 1 -10.640 0.626 -1.484 0.00 0.00 -0.179 NA ATOM 52 C LIG 1 -10.260 -0.141 -2.700 0.00 0.00 +0.124 C ATOM 53 C LIG 1 -8.728 -0.235 -2.832 0.00 0.00 +0.102 C BRANCH 51 54 ATOM 54 S LIG 1 -12.272 0.693 -1.083 0.00 0.00 +0.029 S ATOM 55 O LIG 1 -13.028 0.823 -2.310 0.00 0.00 -0.158 OA ATOM 56 O LIG 1 -12.425 1.643 -0.002 0.00 0.00 -0.158 OA ATOM 57 C LIG 1 -12.581 -0.933 -0.420 0.00 0.00 +0.215 C ENDBRANCH 51 54 ENDBRANCH 45 48 ENDBRANCH 37 42 BRANCH 36 59 ATOM 58 C LIG 1 -3.180 2.556 1.764 0.00 0.00 +0.009 C ATOM 59 C LIG 1 -3.424 1.051 1.812 0.00 0.00 +0.034 C ENDBRANCH 36 59 BRANCH 39 60 ATOM 60 O LIG 1 0.718 -1.799 -0.880 0.00 0.00 -0.493 OA ATOM 61 C LIG 1 0.471 -2.475 -2.106 0.00 0.00 +0.277 C ENDBRANCH 39 60 ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 11