REMARK Name = BDB015278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.311 1.125 1.618 0.00 0.00 -0.266 N ATOM 2 C LIG 1 -1.321 2.453 1.144 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -2.013 2.771 0.170 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 11 ATOM 4 C LIG 1 5.020 1.663 -0.171 0.00 0.00 +0.237 C ATOM 5 N LIG 1 4.274 0.497 -0.171 0.00 0.00 -0.284 N ATOM 6 C LIG 1 4.737 -0.821 0.320 0.00 0.00 +0.167 C ATOM 7 C LIG 1 3.588 -1.781 0.728 0.00 0.00 +0.067 C ATOM 8 C LIG 1 2.275 -1.075 0.965 0.00 0.00 -0.040 A ATOM 9 C LIG 1 1.963 0.026 0.157 0.00 0.00 -0.025 A ATOM 10 C LIG 1 0.759 0.712 0.343 0.00 0.00 +0.029 A ATOM 11 C LIG 1 -0.121 0.352 1.372 0.00 0.00 +0.037 A ATOM 12 C LIG 1 0.182 -0.774 2.149 0.00 0.00 +0.024 A ATOM 13 C LIG 1 1.367 -1.493 1.940 0.00 0.00 +0.006 A ATOM 14 C LIG 1 2.984 0.491 -0.847 0.00 0.00 +0.144 C ATOM 15 O LIG 1 4.658 2.668 -0.797 0.00 0.00 -0.274 OA BRANCH 6 16 ATOM 16 C LIG 1 5.607 -1.475 -0.779 0.00 0.00 +0.234 C ATOM 17 N LIG 1 6.303 -2.593 -0.380 0.00 0.00 -0.307 N ATOM 18 H LIG 1 6.196 -2.969 0.553 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 5.671 -1.034 -1.924 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 7.168 -3.318 -1.306 0.00 0.00 +0.103 C ATOM 21 C LIG 1 8.198 -4.144 -0.544 0.00 0.00 -0.024 A ATOM 22 C LIG 1 8.469 -5.485 -0.886 0.00 0.00 -0.042 A ATOM 23 C LIG 1 9.434 -6.207 -0.166 0.00 0.00 +0.004 A ATOM 24 C LIG 1 10.160 -5.597 0.856 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.924 -4.264 1.175 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.713 -6.182 -1.988 0.00 0.00 +0.035 C ATOM 27 C LIG 1 7.146 -5.194 -2.995 0.00 0.00 +0.007 C ATOM 28 C LIG 1 8.957 -3.540 0.477 0.00 0.00 +0.006 A ATOM 29 C LIG 1 6.307 -4.153 -2.270 0.00 0.00 +0.027 C ENDBRANCH 17 20 ENDBRANCH 6 16 BRANCH 4 30 ATOM 30 C LIG 1 6.337 1.729 0.658 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 6.166 2.377 2.074 0.00 0.00 -0.011 C ATOM 32 C LIG 1 7.524 2.420 2.812 0.00 0.00 +0.013 C ATOM 33 C LIG 1 5.615 3.809 1.989 0.00 0.00 +0.013 C ATOM 34 C LIG 1 5.209 1.542 2.947 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 36 ATOM 35 C LIG 1 8.521 2.006 -0.503 0.00 0.00 +0.230 C ATOM 36 N LIG 1 7.266 2.485 -0.186 0.00 0.00 -0.302 N ATOM 37 H LIG 1 6.841 3.185 -0.785 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 9.018 1.024 0.049 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 9.250 2.803 -1.608 0.00 0.00 +0.137 C ATOM 40 C LIG 1 8.709 2.394 -2.974 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 11.382 3.461 -0.660 0.00 0.00 +0.101 C ATOM 42 N LIG 1 10.701 2.521 -1.551 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 10.810 1.577 -1.156 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 30 36 ENDBRANCH 4 30 ENDBRANCH 1 11 BRANCH 1 44 ATOM 44 C LIG 1 -2.564 0.349 1.578 0.00 0.00 +0.101 C ATOM 45 C LIG 1 -2.977 -0.188 0.209 0.00 0.00 +0.131 C ATOM 46 N LIG 1 -4.368 -0.563 0.419 0.00 0.00 -0.287 N ATOM 47 C LIG 1 -4.901 -1.675 -0.189 0.00 0.00 +0.237 C ATOM 48 O LIG 1 -4.295 -2.235 -1.111 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 -4.997 0.340 1.399 0.00 0.00 +0.164 C ATOM 50 C LIG 1 -3.826 1.092 2.058 0.00 0.00 +0.056 C BRANCH 49 51 ATOM 51 C LIG 1 -5.942 1.377 0.756 0.00 0.00 +0.234 C ATOM 52 N LIG 1 -5.883 1.442 -0.619 0.00 0.00 -0.307 N ATOM 53 H LIG 1 -5.224 0.829 -1.081 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -6.626 2.118 1.456 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 -6.565 2.424 -1.450 0.00 0.00 +0.103 C ATOM 56 C LIG 1 -8.076 2.313 -1.517 0.00 0.00 -0.024 A ATOM 57 C LIG 1 -8.767 3.326 -2.214 0.00 0.00 -0.042 A ATOM 58 C LIG 1 -10.158 3.252 -2.379 0.00 0.00 +0.004 A ATOM 59 C LIG 1 -10.870 2.189 -1.831 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -10.195 1.185 -1.137 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -7.975 4.461 -2.810 0.00 0.00 +0.035 C ATOM 62 C LIG 1 -6.925 4.968 -1.823 0.00 0.00 +0.007 C ATOM 63 C LIG 1 -8.808 1.239 -0.996 0.00 0.00 +0.006 A ATOM 64 C LIG 1 -6.101 3.864 -1.146 0.00 0.00 +0.027 C ENDBRANCH 52 55 ENDBRANCH 49 51 BRANCH 47 65 ATOM 65 C LIG 1 -6.268 -2.234 0.290 0.00 0.00 +0.164 C BRANCH 65 66 ATOM 66 C LIG 1 -6.117 -3.420 1.303 0.00 0.00 -0.011 C ATOM 67 C LIG 1 -7.510 -3.934 1.726 0.00 0.00 +0.013 C ATOM 68 C LIG 1 -5.332 -4.607 0.703 0.00 0.00 +0.013 C ATOM 69 C LIG 1 -5.390 -2.977 2.589 0.00 0.00 +0.013 C ENDBRANCH 65 66 BRANCH 65 70 ATOM 70 N LIG 1 -6.932 -2.644 -0.955 0.00 0.00 -0.302 N ATOM 71 H LIG 1 -6.325 -2.993 -1.693 0.00 0.00 +0.150 HD ATOM 72 C LIG 1 -8.285 -2.536 -1.182 0.00 0.00 +0.230 C ATOM 73 O LIG 1 -9.070 -2.102 -0.340 0.00 0.00 -0.274 OA BRANCH 72 74 ATOM 74 C LIG 1 -8.726 -2.990 -2.595 0.00 0.00 +0.137 C ATOM 75 C LIG 1 -8.496 -1.849 -3.581 0.00 0.00 +0.034 C BRANCH 74 76 ATOM 76 N LIG 1 -10.156 -3.374 -2.605 0.00 0.00 -0.309 NA ATOM 77 H LIG 1 -10.654 -2.689 -2.029 0.00 0.00 +0.122 HD ATOM 78 C LIG 1 -10.355 -4.695 -2.022 0.00 0.00 +0.101 C ENDBRANCH 74 76 ENDBRANCH 72 74 ENDBRANCH 65 70 ENDBRANCH 47 65 ENDBRANCH 1 44 BRANCH 2 79 ATOM 79 C LIG 1 -0.522 3.500 2.033 0.00 0.00 +0.123 C ATOM 80 C LIG 1 -0.734 3.397 3.588 0.00 0.00 +0.025 C ATOM 81 C LIG 1 -1.869 4.417 3.464 0.00 0.00 +0.003 C ATOM 82 C LIG 1 -1.213 4.908 2.166 0.00 0.00 +0.025 C BRANCH 79 83 ATOM 83 C LIG 1 0.969 3.550 1.555 0.00 0.00 +0.226 C ATOM 84 O LIG 1 1.933 3.085 2.160 0.00 0.00 -0.275 OA ATOM 85 N LIG 1 1.199 4.192 0.368 0.00 0.00 -0.328 N ATOM 86 H LIG 1 0.456 4.559 -0.218 0.00 0.00 +0.145 HD ATOM 87 H LIG 1 2.151 4.212 0.016 0.00 0.00 +0.145 HD ENDBRANCH 79 83 ENDBRANCH 2 79 TORSDOF 18