REMARK Name = BDB048075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.139 2.083 -0.038 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 0.608 1.212 -1.110 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -0.027 0.996 -1.868 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 1.667 0.349 -1.108 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 1.766 -0.427 -2.062 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 2.721 0.406 0.016 0.00 0.00 +0.156 C ATOM 7 C UNK A 1 3.559 1.678 -0.086 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N UNK A 1 3.593 -0.756 -0.102 0.00 0.00 -0.303 N ATOM 9 H UNK A 1 3.962 -0.955 -1.032 0.00 0.00 +0.149 HD ATOM 10 C UNK A 1 4.243 -1.309 0.977 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 4.067 -0.928 2.132 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C UNK A 1 5.330 -2.329 0.593 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N UNK A 1 6.571 -1.561 0.454 0.00 0.00 -0.300 N ATOM 14 H UNK A 1 6.981 -1.222 1.314 0.00 0.00 +0.150 HD ATOM 15 C UNK A 0 6.838 -0.871 -0.709 0.00 0.00 +0.245 C ATOM 16 O UNK A 0 6.111 -0.924 -1.696 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C UNK A 0 8.028 0.024 -0.687 0.00 0.00 +0.037 A ATOM 18 C UNK A 0 8.058 1.115 -1.561 0.00 0.00 +0.016 A ATOM 19 C UNK A 0 9.146 1.991 -1.551 0.00 0.00 +0.046 A ATOM 20 C UNK A 0 10.216 1.786 -0.674 0.00 0.00 +0.120 A ATOM 21 C UNK A 0 10.200 0.681 0.179 0.00 0.00 +0.046 A ATOM 22 C UNK A 0 9.112 -0.201 0.171 0.00 0.00 +0.016 A BRANCH 20 23 ATOM 23 O UNK A 0 11.212 2.721 -0.758 0.00 0.00 -0.495 OA ATOM 24 C UNK A 0 12.237 2.653 0.224 0.00 0.00 +0.277 C ENDBRANCH 20 23 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 25 ATOM 25 C UNK A 1 5.444 -3.405 1.684 0.00 0.00 +0.067 C BRANCH 25 26 ATOM 26 C UNK A 1 6.472 -4.471 1.376 0.00 0.00 -0.045 A ATOM 27 C UNK A 1 7.620 -4.600 2.170 0.00 0.00 +0.004 A ATOM 28 C UNK A 1 8.573 -5.579 1.886 0.00 0.00 +0.000 A ATOM 29 C UNK A 1 8.388 -6.442 0.808 0.00 0.00 +0.000 A ATOM 30 C UNK A 1 7.250 -6.326 0.013 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 6.293 -5.349 0.298 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 32 N UNK A 1 -2.331 1.837 -0.036 0.00 0.00 -0.302 N ATOM 33 H UNK A 1 -2.283 2.007 -1.032 0.00 0.00 +0.150 HD ATOM 34 C UNK A 1 -1.149 1.509 0.590 0.00 0.00 +0.234 C ATOM 35 O UNK A 1 -1.111 0.754 1.560 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C UNK A 1 -3.589 1.250 0.426 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C UNK A 1 -3.766 -0.076 -0.336 0.00 0.00 +0.234 C ATOM 38 N UNK A 1 -4.144 -1.142 0.439 0.00 0.00 -0.299 N ATOM 39 H UNK A 1 -4.028 -1.079 1.448 0.00 0.00 +0.150 HD ATOM 40 O UNK A 1 -3.581 -0.165 -1.550 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C UNK A 1 -4.371 -2.492 -0.101 0.00 0.00 +0.207 C BRANCH 41 42 ATOM 42 C UNK A 1 -4.873 -3.368 1.044 0.00 0.00 +0.330 C ATOM 43 O UNK A 1 -4.738 -3.082 2.229 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 O UNK A 1 -5.471 -4.497 0.576 0.00 0.00 -0.467 OA ATOM 45 C UNK A 1 -5.919 -5.384 1.602 0.00 0.00 +0.280 C ENDBRANCH 42 44 ENDBRANCH 41 42 BRANCH 41 46 ATOM 46 C UNK A 1 -3.104 -3.117 -0.701 0.00 0.00 +0.189 C BRANCH 46 47 ATOM 47 O UNK A 1 -2.916 -2.720 -2.059 0.00 0.00 -0.393 OA ATOM 48 H UNK A 1 -3.035 -1.746 -2.095 0.00 0.00 +0.209 HD ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C UNK A 1 -4.749 2.203 0.128 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C UNK A 1 -6.069 1.742 0.754 0.00 0.00 +0.004 C BRANCH 50 51 ATOM 51 C UNK A 1 -7.183 2.761 0.497 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C UNK A 1 -8.524 2.368 1.136 0.00 0.00 +0.084 C BRANCH 52 53 ATOM 53 N UNK A 1 -9.056 1.069 0.686 0.00 0.00 -0.303 NA BRANCH 53 54 ATOM 54 C UNK A 1 -10.070 0.559 1.622 0.00 0.00 +0.081 C ATOM 55 C UNK A 1 -11.365 1.362 1.734 0.00 0.00 +0.020 C ENDBRANCH 53 54 BRANCH 53 57 ATOM 56 C UNK A 1 -9.970 -0.232 -1.263 0.00 0.00 +0.020 C ATOM 57 C UNK A 1 -9.503 1.115 -0.716 0.00 0.00 +0.081 C ENDBRANCH 53 57 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 32 36 ENDBRANCH 1 34 BRANCH 1 58 ATOM 58 C UNK A 1 0.043 3.579 -0.422 0.00 0.00 +0.034 C BRANCH 58 59 ATOM 59 C UNK A 1 0.163 3.966 -1.914 0.00 0.00 -0.015 C ATOM 60 C UNK A 1 0.384 5.481 -2.027 0.00 0.00 +0.007 C ATOM 61 C UNK A 1 -1.064 3.582 -2.742 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 26