REMARK Name = BDB001915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.736 1.760 -1.004 0.00 0.00 -0.299 N ATOM 2 H LIG 1 2.107 1.949 -1.924 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 2.185 0.594 -0.432 0.00 0.00 +0.303 C ATOM 4 N LIG 1 2.368 -0.421 -1.398 0.00 0.00 -0.279 N ATOM 5 O LIG 1 2.247 0.416 0.781 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.490 2.937 -0.184 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 0.738 4.046 -0.926 0.00 0.00 +0.054 C BRANCH 7 12 ATOM 8 C LIG 1 -5.017 4.017 -0.001 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -3.541 4.039 -0.269 0.00 0.00 -0.050 A ATOM 10 C LIG 1 -2.780 5.173 0.026 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -1.402 5.171 -0.191 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -0.754 4.035 -0.695 0.00 0.00 -0.046 A ATOM 13 C LIG 1 -1.522 2.903 -0.982 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -2.897 2.899 -0.758 0.00 0.00 +0.003 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 4 15 ATOM 15 C LIG 1 3.772 -0.605 -1.912 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 4.553 0.711 -2.252 0.00 0.00 +0.131 C BRANCH 16 17 ATOM 17 N LIG 1 5.259 1.339 -1.126 0.00 0.00 -0.283 N ATOM 18 C LIG 1 5.071 2.696 -0.903 0.00 0.00 +0.302 C ATOM 19 N LIG 1 5.761 3.207 0.165 0.00 0.00 -0.299 N ATOM 20 H LIG 1 6.662 2.813 0.384 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 4.293 3.378 -1.568 0.00 0.00 -0.253 OA BRANCH 19 22 ATOM 22 C LIG 1 5.468 4.503 0.747 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 5.236 4.361 2.255 0.00 0.00 +0.023 C BRANCH 23 24 ATOM 24 C LIG 1 3.921 3.628 2.565 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 3.804 3.145 3.991 0.00 0.00 -0.047 A ATOM 26 C LIG 1 3.982 4.016 5.075 0.00 0.00 +0.006 A ATOM 27 C LIG 1 3.838 3.555 6.387 0.00 0.00 +0.038 A ATOM 28 C LIG 1 3.511 2.223 6.611 0.00 0.00 +0.123 A ATOM 29 F LIG 1 3.371 1.781 7.870 0.00 0.00 -0.205 F ATOM 30 C LIG 1 3.322 1.343 5.555 0.00 0.00 +0.038 A ATOM 31 C LIG 1 3.461 1.805 4.245 0.00 0.00 +0.006 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 BRANCH 17 32 ATOM 32 C LIG 1 6.250 0.515 -0.421 0.00 0.00 +0.118 C BRANCH 32 33 ATOM 33 C LIG 1 5.810 0.104 0.979 0.00 0.00 +0.114 C BRANCH 33 34 ATOM 34 C LIG 1 6.782 -0.929 1.482 0.00 0.00 +0.212 C ATOM 35 O LIG 1 6.801 -2.080 1.066 0.00 0.00 -0.276 OA ATOM 36 N LIG 1 7.724 -0.469 2.366 0.00 0.00 -0.329 N ATOM 37 H LIG 1 7.465 0.247 3.033 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 8.308 -1.204 2.754 0.00 0.00 +0.145 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 17 32 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 39 ATOM 39 C LIG 1 3.822 -1.521 -3.164 0.00 0.00 +0.035 C BRANCH 39 40 ATOM 40 C LIG 1 5.206 -2.134 -3.396 0.00 0.00 +0.122 C BRANCH 40 41 ATOM 41 C LIG 1 5.144 -3.299 -4.346 0.00 0.00 +0.305 C ATOM 42 O LIG 1 5.646 -3.361 -5.457 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 4.479 -4.351 -3.831 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 4.566 -5.046 -4.519 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 15 39 ENDBRANCH 4 15 BRANCH 4 45 ATOM 45 C LIG 1 1.715 -1.688 -0.984 0.00 0.00 +0.132 C BRANCH 45 46 ATOM 46 C LIG 1 0.370 -2.083 -1.691 0.00 0.00 +0.095 C BRANCH 46 47 ATOM 47 N LIG 1 -0.885 -1.941 -0.893 0.00 0.00 -0.279 N ATOM 48 C LIG 1 -2.069 -2.608 -1.219 0.00 0.00 +0.303 C ATOM 49 N LIG 1 -1.902 -3.709 -2.024 0.00 0.00 -0.299 N ATOM 50 H LIG 1 -1.145 -4.301 -1.716 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -3.177 -2.251 -0.831 0.00 0.00 -0.253 OA BRANCH 47 52 ATOM 52 C LIG 1 -1.023 -0.817 0.052 0.00 0.00 +0.132 C BRANCH 52 53 ATOM 53 C LIG 1 -0.751 -1.217 1.528 0.00 0.00 +0.091 C BRANCH 53 54 ATOM 54 N LIG 1 -0.369 -0.057 2.334 0.00 0.00 -0.311 N ATOM 55 H LIG 1 0.621 0.189 2.299 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 -1.246 0.948 2.679 0.00 0.00 +0.213 C ATOM 57 O LIG 1 -2.444 0.919 2.428 0.00 0.00 -0.276 OA BRANCH 56 58 ATOM 58 C LIG 1 -0.583 2.072 3.454 0.00 0.00 +0.096 C BRANCH 58 59 ATOM 59 C LIG 1 -1.570 3.192 3.801 0.00 0.00 +0.012 C BRANCH 59 60 ATOM 60 C LIG 1 -0.962 4.382 4.568 0.00 0.00 -0.017 C ATOM 61 C LIG 1 -0.370 3.966 5.917 0.00 0.00 +0.007 C ATOM 62 C LIG 1 0.076 5.135 3.737 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 56 58 ENDBRANCH 53 54 BRANCH 53 63 ATOM 63 C LIG 1 -1.906 -2.043 2.135 0.00 0.00 +0.035 C BRANCH 63 64 ATOM 64 C LIG 1 -1.714 -2.453 3.598 0.00 0.00 +0.122 C BRANCH 64 65 ATOM 65 C LIG 1 -0.684 -3.540 3.762 0.00 0.00 +0.305 C ATOM 66 O LIG 1 0.363 -3.676 3.150 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -1.016 -4.413 4.735 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -0.269 -5.044 4.765 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 53 63 ENDBRANCH 52 53 ENDBRANCH 47 52 BRANCH 49 69 ATOM 69 C LIG 1 -3.058 -4.409 -2.556 0.00 0.00 +0.106 C BRANCH 69 70 ATOM 70 C LIG 1 -3.695 -3.642 -3.718 0.00 0.00 +0.019 C BRANCH 70 71 ATOM 71 C LIG 1 -4.843 -4.405 -4.385 0.00 0.00 +0.005 C BRANCH 71 72 ATOM 72 C LIG 1 -6.272 -4.058 -3.924 0.00 0.00 -0.011 C ATOM 73 C LIG 1 -6.692 -2.636 -4.339 0.00 0.00 +0.003 C ATOM 74 C LIG 1 -8.151 -2.369 -3.967 0.00 0.00 +0.000 C ATOM 75 C LIG 1 -8.414 -2.608 -2.482 0.00 0.00 +0.000 C ATOM 76 C LIG 1 -7.963 -3.998 -2.047 0.00 0.00 +0.000 C ATOM 77 C LIG 1 -6.503 -4.261 -2.419 0.00 0.00 +0.003 C ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 49 69 ENDBRANCH 46 47 BRANCH 46 78 ATOM 78 C LIG 1 0.199 -1.572 -3.145 0.00 0.00 +0.024 C BRANCH 78 79 ATOM 79 C LIG 1 -0.388 -0.171 -3.293 0.00 0.00 +0.003 C BRANCH 79 80 ATOM 80 C LIG 1 -0.320 0.313 -4.742 0.00 0.00 +0.015 C BRANCH 80 81 ATOM 81 C LIG 1 -0.967 1.689 -4.889 0.00 0.00 +0.077 C BRANCH 81 82 ATOM 82 N LIG 1 -0.847 2.154 -6.266 0.00 0.00 -0.330 NA ATOM 83 H LIG 1 -1.280 3.073 -6.340 0.00 0.00 +0.118 HD ATOM 84 H LIG 1 0.137 2.286 -6.502 0.00 0.00 +0.118 HD ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 46 78 ENDBRANCH 45 46 ENDBRANCH 4 45 TORSDOF 39