REMARK Name = BDB011697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.664 -1.808 -1.279 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.489 -2.321 -1.846 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.281 -2.260 -1.143 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.245 -1.692 0.136 0.00 0.00 +0.037 A ATOM 5 C LIG 1 2.435 -1.236 0.724 0.00 0.00 +0.014 A ATOM 6 C LIG 1 3.642 -1.297 0.022 0.00 0.00 +0.014 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 8.126 0.079 -2.737 0.00 0.00 +0.177 C ATOM 8 C LIG 1 8.497 0.382 -1.282 0.00 0.00 +0.242 C ATOM 9 O LIG 1 9.613 0.061 -0.860 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 7.545 1.036 -0.503 0.00 0.00 -0.264 N ATOM 11 C LIG 1 6.281 1.444 -1.052 0.00 0.00 +0.058 A ATOM 12 C LIG 1 5.461 0.567 -1.809 0.00 0.00 +0.058 A ATOM 13 C LIG 1 4.243 1.044 -2.329 0.00 0.00 +0.025 A ATOM 14 C LIG 1 3.822 2.354 -2.098 0.00 0.00 +0.002 A ATOM 15 C LIG 1 4.618 3.213 -1.355 0.00 0.00 +0.002 A ATOM 16 N LIG 1 5.831 -0.796 -2.043 0.00 0.00 -0.263 N ATOM 17 C LIG 1 4.920 -1.869 -2.075 0.00 0.00 +0.251 C ATOM 18 O LIG 1 5.134 -2.906 -2.703 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 5.835 2.761 -0.840 0.00 0.00 +0.025 A ATOM 20 C LIG 1 7.100 -1.045 -2.728 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 10.039 0.556 -4.237 0.00 0.00 +0.230 C ATOM 22 N LIG 1 9.350 -0.338 -3.441 0.00 0.00 -0.301 N ATOM 23 H LIG 1 9.921 -1.005 -2.933 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 9.572 1.638 -4.588 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 11.451 0.081 -4.639 0.00 0.00 +0.137 C ATOM 26 C LIG 1 12.418 0.365 -3.493 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 11.302 0.269 -7.056 0.00 0.00 +0.101 C ATOM 28 N LIG 1 11.927 0.790 -5.847 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 11.660 1.775 -5.743 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 7.912 1.432 0.874 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 7.405 0.473 1.953 0.00 0.00 +0.020 A ATOM 32 C LIG 1 8.215 -0.595 2.472 0.00 0.00 -0.010 A ATOM 33 C LIG 1 7.662 -1.464 3.452 0.00 0.00 -0.016 A ATOM 34 C LIG 1 8.413 -2.523 3.993 0.00 0.00 +0.023 A ATOM 35 C LIG 1 9.726 -2.737 3.591 0.00 0.00 +0.018 A ATOM 36 C LIG 1 10.306 -1.904 2.647 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 10.726 -4.153 4.341 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 6.357 -1.266 3.904 0.00 0.00 +0.012 A ATOM 39 C LIG 1 5.585 -0.211 3.429 0.00 0.00 +0.046 A ATOM 40 C LIG 1 9.561 -0.850 2.105 0.00 0.00 +0.010 A ATOM 41 C LIG 1 6.099 0.664 2.471 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 5.395 1.734 1.982 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 4.218 2.132 2.682 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 4 44 ATOM 44 C LIG 1 -0.018 -1.561 0.917 0.00 0.00 +0.244 C ATOM 45 N LIG 1 -1.200 -1.539 0.196 0.00 0.00 -0.307 N ATOM 46 H LIG 1 -1.141 -1.355 -0.796 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 0.026 -1.421 2.134 0.00 0.00 -0.270 OA BRANCH 45 48 ATOM 48 C LIG 1 -2.447 -1.216 0.868 0.00 0.00 +0.093 C ATOM 49 C LIG 1 -3.710 -1.587 0.085 0.00 0.00 +0.131 C ATOM 50 N LIG 1 -4.733 -0.675 0.586 0.00 0.00 -0.287 N ATOM 51 C LIG 1 -6.064 -0.982 0.767 0.00 0.00 +0.237 C ATOM 52 O LIG 1 -6.760 -0.340 1.564 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 -4.122 0.433 1.327 0.00 0.00 +0.164 C ATOM 54 C LIG 1 -2.618 0.284 1.090 0.00 0.00 +0.055 C BRANCH 53 55 ATOM 55 C LIG 1 -4.638 1.772 0.772 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -5.646 2.327 1.531 0.00 0.00 -0.307 N ATOM 57 H LIG 1 -6.162 1.681 2.127 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 -4.242 2.258 -0.286 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -6.368 3.515 1.105 0.00 0.00 +0.103 C ATOM 60 C LIG 1 -6.850 4.306 2.313 0.00 0.00 -0.024 A ATOM 61 C LIG 1 -8.143 4.865 2.363 0.00 0.00 -0.042 A ATOM 62 C LIG 1 -8.539 5.597 3.494 0.00 0.00 +0.004 A ATOM 63 C LIG 1 -7.656 5.809 4.555 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -6.367 5.290 4.495 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -9.138 4.658 1.250 0.00 0.00 +0.035 C ATOM 66 C LIG 1 -8.480 4.251 -0.064 0.00 0.00 +0.007 C ATOM 67 C LIG 1 -5.965 4.551 3.381 0.00 0.00 +0.006 A ATOM 68 C LIG 1 -7.513 3.100 0.170 0.00 0.00 +0.027 C ENDBRANCH 56 59 ENDBRANCH 53 55 BRANCH 51 69 ATOM 69 C LIG 1 -6.693 -2.102 -0.101 0.00 0.00 +0.162 C BRANCH 69 70 ATOM 70 C LIG 1 -7.368 -1.573 -1.394 0.00 0.00 +0.018 C ATOM 71 C LIG 1 -8.530 -0.595 -1.141 0.00 0.00 +0.006 C ATOM 72 C LIG 1 -9.181 -0.125 -2.442 0.00 0.00 +0.000 C ATOM 73 C LIG 1 -8.158 0.480 -3.397 0.00 0.00 +0.000 C ATOM 74 C LIG 1 -7.007 -0.483 -3.664 0.00 0.00 +0.000 C ATOM 75 C LIG 1 -6.350 -0.953 -2.368 0.00 0.00 +0.006 C ENDBRANCH 69 70 BRANCH 69 76 ATOM 76 N LIG 1 -7.657 -2.795 0.757 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -8.391 -2.208 1.143 0.00 0.00 +0.150 HD ATOM 78 C LIG 1 -7.232 -3.817 1.584 0.00 0.00 +0.230 C ATOM 79 O LIG 1 -6.104 -4.302 1.518 0.00 0.00 -0.274 OA BRANCH 78 80 ATOM 80 C LIG 1 -8.297 -4.277 2.611 0.00 0.00 +0.137 C ATOM 81 C LIG 1 -8.278 -3.329 3.807 0.00 0.00 +0.034 C BRANCH 80 82 ATOM 82 N LIG 1 -8.012 -5.649 3.084 0.00 0.00 -0.309 NA ATOM 83 H LIG 1 -7.005 -5.706 3.264 0.00 0.00 +0.122 HD ATOM 84 C LIG 1 -8.353 -6.647 2.076 0.00 0.00 +0.101 C ENDBRANCH 80 82 ENDBRANCH 78 80 ENDBRANCH 69 76 ENDBRANCH 51 69 ENDBRANCH 45 48 ENDBRANCH 4 44 TORSDOF 16