REMARK Name = BDB044720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.431 -0.624 0.673 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.327 -1.484 1.442 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.027 -1.677 2.389 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.014 -0.132 -0.364 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.720 -1.802 1.094 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.128 -3.152 1.724 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.126 -4.321 1.532 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.761 -4.603 0.070 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -1.923 -5.162 -0.750 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.844 -6.088 0.045 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.149 -6.682 1.260 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.653 -5.601 2.223 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.669 -0.637 1.539 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -2.188 0.648 1.131 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.632 0.522 0.333 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.148 -0.761 1.130 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.580 -0.074 -0.192 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -6.113 -0.039 -0.232 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -6.637 1.069 -0.863 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -6.009 1.675 -1.376 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.814 -0.931 0.239 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.060 1.185 -1.104 0.00 0.00 +0.105 C BRANCH 22 23 ATOM 23 C LIG 1 -8.430 2.576 -1.609 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 -9.940 2.694 -1.825 0.00 0.00 +0.082 C BRANCH 24 25 ATOM 25 N LIG 1 -10.344 3.940 -2.477 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -11.345 3.909 -2.669 0.00 0.00 +0.122 HD BRANCH 25 27 ATOM 27 C LIG 1 -10.041 5.166 -1.731 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 -10.741 5.302 -0.373 0.00 0.00 +0.171 C BRANCH 28 29 ATOM 29 O LIG 1 -10.479 6.590 0.173 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 -10.934 6.635 1.032 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 31 ATOM 31 C LIG 1 -3.982 -0.709 -1.474 0.00 0.00 -0.005 C ATOM 32 C LIG 1 -4.462 -2.140 -1.726 0.00 0.00 +0.008 C ATOM 33 C LIG 1 -4.224 0.138 -2.728 0.00 0.00 +0.008 C ENDBRANCH 17 31 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 1.862 -0.345 1.207 0.00 0.00 +0.205 C BRANCH 34 35 ATOM 35 C LIG 1 1.725 0.518 2.480 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 3.056 0.880 3.149 0.00 0.00 +0.003 C BRANCH 36 38 ATOM 37 C LIG 1 2.890 3.417 3.320 0.00 0.00 +0.004 C ATOM 38 C LIG 1 3.632 2.232 2.718 0.00 0.00 -0.003 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 O LIG 1 2.706 0.329 0.274 0.00 0.00 -0.355 OA BRANCH 39 40 ATOM 40 C LIG 1 3.013 -0.434 -0.892 0.00 0.00 +0.209 C BRANCH 40 41 ATOM 41 C LIG 1 4.277 -1.340 -0.889 0.00 0.00 +0.245 C ATOM 42 N LIG 1 5.528 -0.846 -0.517 0.00 0.00 -0.299 N ATOM 43 C LIG 1 5.676 0.275 0.408 0.00 0.00 +0.110 C ATOM 44 C LIG 1 7.043 0.938 0.335 0.00 0.00 +0.050 C ATOM 45 C LIG 1 8.169 -0.084 0.454 0.00 0.00 +0.124 C ATOM 46 C LIG 1 7.998 -1.142 -0.633 0.00 0.00 +0.050 C ATOM 47 C LIG 1 6.631 -1.806 -0.530 0.00 0.00 +0.110 C ATOM 48 O LIG 1 4.153 -2.511 -1.275 0.00 0.00 -0.273 OA BRANCH 45 49 ATOM 49 O LIG 1 9.399 0.630 0.319 0.00 0.00 -0.351 OA BRANCH 49 50 ATOM 50 C LIG 1 10.553 -0.143 0.620 0.00 0.00 +0.322 C BRANCH 50 51 ATOM 51 O LIG 1 11.669 0.694 0.906 0.00 0.00 -0.357 OA ATOM 52 C LIG 1 12.076 1.444 -0.229 0.00 0.00 +0.196 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 45 49 ENDBRANCH 40 41 BRANCH 40 53 ATOM 53 C LIG 1 2.944 0.439 -2.162 0.00 0.00 +0.076 C BRANCH 53 54 ATOM 54 C LIG 1 3.901 1.601 -2.265 0.00 0.00 -0.044 A ATOM 55 C LIG 1 3.634 2.801 -1.593 0.00 0.00 +0.004 A ATOM 56 C LIG 1 4.514 3.880 -1.692 0.00 0.00 +0.000 A ATOM 57 C LIG 1 5.664 3.772 -2.471 0.00 0.00 +0.000 A ATOM 58 C LIG 1 5.938 2.585 -3.148 0.00 0.00 +0.000 A ATOM 59 C LIG 1 5.061 1.503 -3.046 0.00 0.00 +0.004 A ENDBRANCH 53 54 ENDBRANCH 40 53 ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 28