REMARK Name = BDB003096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.992 3.017 1.806 0.00 0.00 +0.210 C ATOM 2 C LIG 1 2.953 2.962 0.541 0.00 0.00 +0.126 C ATOM 3 C LIG 1 2.543 3.943 -0.576 0.00 0.00 +0.048 C ATOM 4 C LIG 1 3.200 1.476 0.099 0.00 0.00 +0.160 C ATOM 5 C LIG 1 3.654 1.199 -1.349 0.00 0.00 +0.035 C ATOM 6 C LIG 1 3.724 -0.346 -1.573 0.00 0.00 +0.064 C ATOM 7 N LIG 1 3.741 -1.101 -0.316 0.00 0.00 -0.286 NA ATOM 8 H LIG 1 2.801 -1.382 -0.044 0.00 0.00 +0.125 HD ATOM 9 C LIG 1 4.442 -0.487 0.804 0.00 0.00 +0.213 C ATOM 10 C LIG 1 2.571 -0.914 -2.484 0.00 0.00 +0.006 C ATOM 11 C LIG 1 2.749 -0.453 -3.939 0.00 0.00 +0.009 C ATOM 12 C LIG 1 1.147 -0.543 -1.976 0.00 0.00 +0.042 C ATOM 13 C LIG 1 0.141 -1.704 -1.777 0.00 0.00 +0.090 C ATOM 14 C LIG 1 -0.349 -2.227 -3.124 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -1.000 -1.283 -0.766 0.00 0.00 +0.158 C ATOM 16 C LIG 1 -1.706 0.082 -1.016 0.00 0.00 +0.047 C ATOM 17 C LIG 1 -2.840 -0.038 -2.054 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -2.279 0.718 0.308 0.00 0.00 +0.140 C ATOM 19 C LIG 1 -1.269 1.152 1.431 0.00 0.00 +0.124 C ATOM 20 C LIG 1 -0.871 0.017 2.375 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -0.061 1.939 0.925 0.00 0.00 +0.313 C ATOM 22 O LIG 1 0.011 2.476 -0.170 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 5.007 1.836 -1.712 0.00 0.00 +0.012 C ATOM 24 O LIG 1 4.184 0.910 0.992 0.00 0.00 -0.353 OA ATOM 25 O LIG 1 0.901 2.039 1.879 0.00 0.00 -0.458 OA ENDROOT BRANCH 1 27 ATOM 26 C LIG 1 2.394 5.395 2.711 0.00 0.00 +0.007 C ATOM 27 C LIG 1 1.388 4.391 2.164 0.00 0.00 +0.044 C ENDBRANCH 1 27 BRANCH 13 28 ATOM 28 O LIG 1 0.882 -2.764 -1.142 0.00 0.00 -0.386 OA ATOM 29 H LIG 1 0.273 -3.530 -1.048 0.00 0.00 +0.210 HD ENDBRANCH 13 28 BRANCH 2 30 ATOM 30 O LIG 1 4.245 3.476 0.986 0.00 0.00 -0.383 OA ATOM 31 H LIG 1 4.753 2.683 1.271 0.00 0.00 +0.210 HD ENDBRANCH 2 30 BRANCH 15 32 ATOM 32 O LIG 1 -2.032 -2.279 -0.634 0.00 0.00 -0.342 OA BRANCH 32 33 ATOM 33 C LIG 1 -1.762 -3.347 0.284 0.00 0.00 +0.281 C ATOM 34 C LIG 1 -3.073 -3.709 1.042 0.00 0.00 +0.187 C ATOM 35 C LIG 1 -3.030 -5.169 1.555 0.00 0.00 +0.092 C ATOM 36 C LIG 1 -2.668 -6.131 0.401 0.00 0.00 +0.053 C ATOM 37 C LIG 1 -1.975 -5.492 -0.801 0.00 0.00 +0.120 C ATOM 38 C LIG 1 -2.936 -5.104 -1.925 0.00 0.00 +0.038 C ATOM 39 O LIG 1 -1.124 -4.425 -0.400 0.00 0.00 -0.346 OA BRANCH 35 40 ATOM 40 N LIG 1 -4.247 -5.719 2.218 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 -5.044 -4.759 2.976 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -3.941 -6.876 3.064 0.00 0.00 +0.105 C ENDBRANCH 35 40 BRANCH 34 43 ATOM 43 O LIG 1 -3.218 -2.775 2.138 0.00 0.00 -0.385 OA ATOM 44 H LIG 1 -2.619 -3.056 2.850 0.00 0.00 +0.210 HD ENDBRANCH 34 43 ENDBRANCH 32 33 ENDBRANCH 15 32 BRANCH 18 45 ATOM 45 O LIG 1 -3.015 1.903 -0.075 0.00 0.00 -0.347 OA BRANCH 45 46 ATOM 46 C LIG 1 -4.098 2.240 0.786 0.00 0.00 +0.254 C ATOM 47 O LIG 1 -5.337 1.724 0.309 0.00 0.00 -0.346 OA ATOM 48 C LIG 1 -5.764 2.331 -0.919 0.00 0.00 +0.149 C ATOM 49 C LIG 1 -7.069 1.642 -1.325 0.00 0.00 +0.041 C ATOM 50 C LIG 1 -5.963 3.850 -0.743 0.00 0.00 +0.175 C ATOM 51 C LIG 1 -4.638 4.520 -0.260 0.00 0.00 +0.099 C ATOM 52 C LIG 1 -4.888 5.993 0.106 0.00 0.00 +0.044 C ATOM 53 C LIG 1 -4.160 3.754 0.993 0.00 0.00 +0.098 C BRANCH 51 54 ATOM 54 O LIG 1 -3.713 4.448 -1.360 0.00 0.00 -0.374 OA ATOM 55 C LIG 1 -2.404 4.970 -1.157 0.00 0.00 +0.194 C ENDBRANCH 51 54 BRANCH 50 56 ATOM 56 O LIG 1 -6.459 4.429 -1.959 0.00 0.00 -0.386 OA ATOM 57 H LIG 1 -6.404 5.396 -1.877 0.00 0.00 +0.210 HD ENDBRANCH 50 56 ENDBRANCH 45 46 ENDBRANCH 18 45 BRANCH 9 58 ATOM 58 C LIG 1 5.978 -0.713 0.752 0.00 0.00 +0.207 C BRANCH 58 59 ATOM 59 O LIG 1 6.319 -2.068 1.059 0.00 0.00 -0.374 OA BRANCH 59 60 ATOM 60 C LIG 1 7.656 -2.410 0.686 0.00 0.00 +0.188 C BRANCH 60 61 ATOM 61 C LIG 1 8.718 -1.755 1.578 0.00 0.00 +0.187 C BRANCH 61 62 ATOM 62 O LIG 1 10.039 -2.188 1.244 0.00 0.00 -0.381 OA ATOM 63 C LIG 1 10.607 -1.463 0.159 0.00 0.00 +0.194 C ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 9 58 TORSDOF 16