REMARK Name = BDB043162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.718 1.368 -0.721 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.193 -0.121 -0.223 0.00 0.00 +0.255 C ATOM 3 N LIG 1 -0.980 0.118 -0.909 0.00 0.00 -0.301 N ATOM 4 H LIG 1 -1.084 -0.313 -1.823 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.510 0.513 0.781 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.039 -1.270 -0.806 0.00 0.00 +0.267 C BRANCH 6 7 ATOM 7 C LIG 1 0.464 -2.596 -0.294 0.00 0.00 +0.089 C BRANCH 7 8 ATOM 8 C LIG 1 0.837 -3.765 -1.178 0.00 0.00 -0.043 A ATOM 9 C LIG 1 -0.042 -4.206 -2.175 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.309 -5.271 -3.005 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.541 -5.903 -2.847 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.423 -5.472 -1.859 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.074 -4.406 -1.028 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 O LIG 1 2.414 -1.181 -0.410 0.00 0.00 -0.437 OA BRANCH 14 19 ATOM 15 C LIG 1 6.212 1.002 1.435 0.00 0.00 +0.079 C ATOM 16 C LIG 1 5.591 1.877 0.333 0.00 0.00 +0.041 C ATOM 17 C LIG 1 5.236 1.060 -0.907 0.00 0.00 +0.113 C ATOM 18 N LIG 1 4.406 -0.077 -0.539 0.00 0.00 -0.267 N ATOM 19 C LIG 1 3.084 -0.123 -0.942 0.00 0.00 +0.404 C ATOM 20 O LIG 1 2.567 0.692 -1.696 0.00 0.00 -0.226 OA ATOM 21 C LIG 1 4.994 -0.991 0.431 0.00 0.00 +0.113 C ATOM 22 C LIG 1 5.356 -0.243 1.711 0.00 0.00 +0.041 C BRANCH 15 24 ATOM 23 C LIG 1 8.635 1.487 1.300 0.00 0.00 +0.401 C ATOM 24 N LIG 1 7.586 0.636 1.119 0.00 0.00 -0.278 N ATOM 25 H LIG 1 7.795 -0.167 0.543 0.00 0.00 +0.152 HD ATOM 26 O LIG 1 8.566 2.583 1.831 0.00 0.00 -0.226 OA BRANCH 23 27 ATOM 27 O LIG 1 9.744 0.918 0.776 0.00 0.00 -0.445 OA BRANCH 27 29 ATOM 28 C LIG 1 11.482 1.852 2.256 0.00 0.00 +0.055 C ATOM 29 C LIG 1 11.018 1.611 0.815 0.00 0.00 +0.107 C ATOM 30 C LIG 1 12.005 0.647 0.138 0.00 0.00 +0.055 C ATOM 31 C LIG 1 10.970 2.911 0.004 0.00 0.00 +0.055 C ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 15 24 ENDBRANCH 14 19 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 -3.227 1.059 -0.795 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -3.718 0.453 0.345 0.00 0.00 -0.308 N ATOM 34 H LIG 1 -3.077 0.307 1.117 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -3.922 1.295 -1.780 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -5.104 -0.001 0.485 0.00 0.00 +0.102 C BRANCH 36 37 ATOM 37 C LIG 1 -5.295 -0.856 1.764 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 -4.713 -2.286 1.683 0.00 0.00 -0.009 C ATOM 39 C LIG 1 -5.259 -3.148 2.832 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -4.838 -4.615 2.702 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.499 -4.805 1.990 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -2.574 -3.621 2.218 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -3.172 -2.313 1.690 0.00 0.00 +0.003 C ENDBRANCH 37 38 ENDBRANCH 36 37 BRANCH 36 44 ATOM 44 C LIG 1 -6.122 1.184 0.425 0.00 0.00 +0.135 C BRANCH 44 45 ATOM 45 O LIG 1 -7.441 0.639 0.356 0.00 0.00 -0.390 OA ATOM 46 H LIG 1 -7.995 1.333 -0.065 0.00 0.00 +0.210 HD ENDBRANCH 44 45 BRANCH 44 47 ATOM 47 C LIG 1 -6.013 2.142 1.622 0.00 0.00 +0.044 C BRANCH 47 48 ATOM 48 C LIG 1 -6.679 3.505 1.399 0.00 0.00 +0.078 C BRANCH 48 49 ATOM 49 S LIG 1 -8.486 3.517 1.663 0.00 0.00 -0.106 S BRANCH 49 50 ATOM 50 C LIG 1 -9.054 3.705 -0.011 0.00 0.00 +0.097 A ATOM 51 N LIG 1 -8.499 2.897 -0.944 0.00 0.00 -0.249 NA ATOM 52 C LIG 1 -8.946 3.026 -2.214 0.00 0.00 +0.112 A ATOM 53 C LIG 1 -9.934 3.918 -2.596 0.00 0.00 +0.020 A ATOM 54 C LIG 1 -10.500 4.727 -1.618 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -10.058 4.618 -0.302 0.00 0.00 +0.035 A ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 36 44 ENDBRANCH 33 36 ENDBRANCH 1 32 BRANCH 1 56 ATOM 56 C LIG 1 -1.278 2.452 -1.725 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 C LIG 1 -1.183 1.975 -3.140 0.00 0.00 +0.038 A ATOM 58 N LIG 1 -2.283 1.716 -3.921 0.00 0.00 -0.348 N ATOM 59 H LIG 1 -3.251 1.782 -3.621 0.00 0.00 +0.166 HD ATOM 60 C LIG 1 -1.835 1.266 -5.129 0.00 0.00 +0.196 A ATOM 61 N LIG 1 -0.523 1.237 -5.174 0.00 0.00 -0.244 NA ATOM 62 C LIG 1 -0.103 1.687 -3.948 0.00 0.00 +0.133 A ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 21