REMARK Name = BDB004204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.148 0.496 -1.477 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -1.127 1.636 -1.144 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.114 1.258 -0.042 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.892 0.073 -0.427 0.00 0.00 -0.330 N ATOM 5 C LIG 1 -2.317 -0.839 -1.417 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -0.799 -0.884 -1.260 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.208 -0.064 -0.004 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -4.666 0.526 1.183 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -5.992 0.393 1.620 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -6.925 -0.341 0.879 0.00 0.00 -0.039 A ATOM 11 C LIG 1 -6.482 -0.942 -0.304 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -5.152 -0.806 -0.729 0.00 0.00 +0.023 A BRANCH 10 13 ATOM 13 C LIG 1 -8.369 -0.442 1.372 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -9.340 0.619 0.791 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -9.771 0.190 -0.614 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.480 -1.055 -0.609 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -9.962 -2.036 0.193 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -10.511 -3.307 0.020 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -10.061 -4.368 0.796 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.068 -4.182 1.751 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.523 -2.909 1.931 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.969 -1.822 1.159 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.861 2.057 0.907 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.079 2.671 -0.083 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.645 3.990 0.069 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.985 4.713 1.210 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.755 4.116 2.204 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.187 2.797 2.056 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -10.624 -5.593 0.590 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -10.240 -6.222 1.221 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 1.169 0.573 -0.669 0.00 0.00 +0.088 C BRANCH 31 42 ATOM 32 N LIG 1 10.006 -1.546 -0.548 0.00 0.00 -0.281 N ATOM 33 C LIG 1 9.701 -1.468 -1.897 0.00 0.00 +0.248 C ATOM 34 O LIG 1 10.363 -1.858 -2.839 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 8.402 -0.796 -1.998 0.00 0.00 +0.045 A ATOM 36 C LIG 1 7.690 -0.443 -3.123 0.00 0.00 +0.015 A ATOM 37 C LIG 1 6.464 0.210 -2.933 0.00 0.00 +0.027 A ATOM 38 C LIG 1 5.953 0.497 -1.643 0.00 0.00 +0.073 A ATOM 39 N LIG 1 4.723 1.162 -1.460 0.00 0.00 -0.318 N ATOM 40 C LIG 1 4.205 1.006 -0.079 0.00 0.00 +0.125 C ATOM 41 C LIG 1 3.003 1.952 0.168 0.00 0.00 +0.110 C ATOM 42 N LIG 1 1.903 1.839 -0.823 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 2.491 2.021 -2.169 0.00 0.00 +0.103 C ATOM 44 C LIG 1 5.333 1.318 0.906 0.00 0.00 +0.252 C ATOM 45 O LIG 1 6.401 0.371 0.785 0.00 0.00 -0.488 OA ATOM 46 C LIG 1 3.694 1.106 -2.514 0.00 0.00 +0.121 C ATOM 47 C LIG 1 6.751 0.136 -0.523 0.00 0.00 +0.147 A ATOM 48 C LIG 1 7.955 -0.520 -0.713 0.00 0.00 +0.025 A ATOM 49 C LIG 1 8.931 -1.024 0.293 0.00 0.00 +0.148 C BRANCH 32 56 ATOM 50 O LIG 1 12.790 0.347 2.808 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 12.447 -0.454 1.944 0.00 0.00 +0.219 C ATOM 52 N LIG 1 11.875 -1.653 2.284 0.00 0.00 -0.255 N ATOM 53 H LIG 1 11.761 -1.811 3.277 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 11.158 -2.494 1.466 0.00 0.00 +0.240 C ATOM 55 O LIG 1 10.416 -3.344 1.956 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 11.211 -2.201 -0.039 0.00 0.00 +0.163 C ATOM 57 C LIG 1 12.483 -1.411 -0.366 0.00 0.00 +0.041 C ATOM 58 C LIG 1 12.552 -0.143 0.471 0.00 0.00 +0.098 C ENDBRANCH 32 56 ENDBRANCH 31 42 ENDBRANCH 1 31 TORSDOF 7