REMARK Name = BDB011698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.806 -1.847 1.124 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.647 -2.516 1.533 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.590 -2.186 0.973 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.677 -1.172 0.009 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.492 -0.536 -0.428 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.732 -0.880 0.116 0.00 0.00 +0.014 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -6.236 -1.888 1.149 0.00 0.00 +0.177 C ATOM 8 C LIG 1 -5.854 -0.775 0.143 0.00 0.00 +0.242 C ATOM 9 O LIG 1 -5.666 -1.023 -1.053 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -5.851 0.547 0.632 0.00 0.00 -0.264 N ATOM 11 C LIG 1 -4.829 0.967 1.601 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -3.884 0.071 2.174 0.00 0.00 +0.058 A ATOM 13 C LIG 1 -2.801 0.550 2.935 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -2.650 1.910 3.177 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -3.597 2.795 2.690 0.00 0.00 +0.002 A ATOM 16 N LIG 1 -4.057 -1.333 2.105 0.00 0.00 -0.263 N ATOM 17 C LIG 1 -3.105 -2.272 1.706 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -3.325 -3.484 1.738 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 -4.672 2.325 1.923 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -5.412 -1.785 2.414 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 -7.040 -3.779 -0.234 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -6.048 -3.198 0.523 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -5.092 -3.535 0.423 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -8.185 -3.329 -0.286 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -6.579 -5.021 -1.036 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -5.949 -4.531 -2.339 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -7.442 -7.114 -1.984 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -7.737 -5.917 -1.220 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -8.496 -5.383 -1.647 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 -6.284 1.536 -0.385 0.00 0.00 +0.149 C BRANCH 30 31 ATOM 31 C LIG 1 -7.340 2.554 0.050 0.00 0.00 -0.019 A ATOM 32 C LIG 1 -7.137 3.963 -0.180 0.00 0.00 -0.013 A ATOM 33 C LIG 1 -8.124 4.880 0.270 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -7.951 6.265 0.102 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -6.816 6.781 -0.514 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.844 5.913 -0.982 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -9.285 4.413 0.888 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -9.506 3.052 1.055 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -6.006 4.532 -0.823 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -8.562 2.113 0.622 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -8.906 0.659 0.809 0.00 0.00 +0.044 C ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 4 42 ATOM 42 C LIG 1 1.966 -0.829 -0.663 0.00 0.00 +0.251 C ATOM 43 N LIG 1 3.173 -1.086 0.023 0.00 0.00 -0.263 N ATOM 44 C LIG 1 4.336 -1.521 -0.712 0.00 0.00 +0.058 A ATOM 45 C LIG 1 5.707 -1.347 -0.359 0.00 0.00 +0.058 A ATOM 46 C LIG 1 6.641 -1.947 -1.250 0.00 0.00 +0.025 A ATOM 47 C LIG 1 6.305 -2.678 -2.394 0.00 0.00 +0.002 A ATOM 48 C LIG 1 4.982 -2.862 -2.704 0.00 0.00 +0.002 A ATOM 49 N LIG 1 6.269 -0.634 0.796 0.00 0.00 -0.264 N ATOM 50 C LIG 1 5.589 0.175 1.705 0.00 0.00 +0.242 C ATOM 51 O LIG 1 6.091 0.527 2.783 0.00 0.00 -0.273 OA ATOM 52 C LIG 1 4.192 0.666 1.413 0.00 0.00 +0.177 C ATOM 53 C LIG 1 4.025 -2.296 -1.871 0.00 0.00 +0.025 A ATOM 54 C LIG 1 3.305 -0.558 1.362 0.00 0.00 +0.145 C ATOM 55 O LIG 1 1.917 -0.382 -1.807 0.00 0.00 -0.270 OA BRANCH 52 56 ATOM 56 N LIG 1 4.113 1.573 0.276 0.00 0.00 -0.301 N ATOM 57 H LIG 1 4.590 1.308 -0.580 0.00 0.00 +0.150 HD ATOM 58 C LIG 1 3.089 2.497 0.181 0.00 0.00 +0.230 C ATOM 59 O LIG 1 2.189 2.571 1.016 0.00 0.00 -0.274 OA BRANCH 58 60 ATOM 60 C LIG 1 3.171 3.447 -1.034 0.00 0.00 +0.137 C ATOM 61 C LIG 1 2.880 2.700 -2.331 0.00 0.00 +0.034 C BRANCH 60 62 ATOM 62 N LIG 1 4.515 4.067 -1.127 0.00 0.00 -0.309 NA ATOM 63 H LIG 1 5.226 3.341 -1.063 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 4.731 5.050 -0.070 0.00 0.00 +0.101 C ENDBRANCH 60 62 ENDBRANCH 58 60 ENDBRANCH 52 56 BRANCH 49 65 ATOM 65 C LIG 1 7.664 -0.958 1.227 0.00 0.00 +0.149 C BRANCH 65 66 ATOM 66 C LIG 1 8.842 -0.383 0.421 0.00 0.00 -0.019 A ATOM 67 C LIG 1 9.963 -1.243 0.111 0.00 0.00 -0.013 A ATOM 68 C LIG 1 10.995 -0.755 -0.733 0.00 0.00 -0.018 A ATOM 69 C LIG 1 12.074 -1.573 -1.107 0.00 0.00 +0.008 A ATOM 70 C LIG 1 12.179 -2.880 -0.642 0.00 0.00 +0.001 A ATOM 71 C LIG 1 11.208 -3.379 0.209 0.00 0.00 +0.001 A ATOM 72 C LIG 1 10.951 0.557 -1.201 0.00 0.00 +0.009 A ATOM 73 C LIG 1 9.926 1.413 -0.822 0.00 0.00 +0.004 A ATOM 74 C LIG 1 10.126 -2.575 0.581 0.00 0.00 +0.009 A ATOM 75 C LIG 1 8.880 0.972 0.001 0.00 0.00 -0.045 A ATOM 76 C LIG 1 7.851 1.997 0.386 0.00 0.00 +0.044 C ENDBRANCH 65 66 ENDBRANCH 49 65 ENDBRANCH 4 42 TORSDOF 12