REMARK Name = BDB004212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.984 -0.914 1.549 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.775 -0.245 2.838 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -1.360 -0.531 3.340 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.299 -0.109 2.309 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.605 -0.771 0.955 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.037 -0.492 0.500 0.00 0.00 +0.105 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.960 -1.353 0.070 0.00 0.00 -0.039 A ATOM 8 C LIG 1 -6.671 -0.411 1.067 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -5.370 -0.255 1.563 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -4.306 -1.028 1.083 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -4.609 -1.980 0.097 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -5.905 -2.140 -0.407 0.00 0.00 +0.006 A BRANCH 7 14 ATOM 13 C LIG 1 -8.698 -0.612 -1.714 0.00 0.00 +0.068 C ATOM 14 C LIG 1 -8.389 -1.473 -0.462 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -8.799 -2.910 -0.741 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -8.973 -3.369 -2.054 0.00 0.00 +0.128 A ATOM 17 C LIG 1 -9.366 -4.687 -2.291 0.00 0.00 +0.091 A ATOM 18 C LIG 1 -9.565 -5.554 -1.223 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -9.383 -5.124 0.087 0.00 0.00 +0.046 A ATOM 20 O LIG 1 -8.810 -2.592 -3.168 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -9.003 -3.803 0.327 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.166 -1.329 -2.958 0.00 0.00 +0.238 C BRANCH 13 26 ATOM 23 C LIG 1 -7.646 3.584 -1.305 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -6.722 2.680 -1.830 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -7.045 1.327 -1.976 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -8.307 0.852 -1.596 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.227 1.767 -1.061 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -8.902 3.121 -0.919 0.00 0.00 +0.046 A BRANCH 23 30 ATOM 29 C LIG 1 -8.120 5.838 -0.722 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -7.200 4.874 -1.219 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 13 26 BRANCH 18 31 ATOM 31 O LIG 1 -9.940 -6.834 -1.504 0.00 0.00 -0.507 OA ATOM 32 H LIG 1 -10.017 -7.325 -0.669 0.00 0.00 +0.292 HD ENDBRANCH 18 31 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 33 ATOM 33 C LIG 1 1.107 -0.479 2.826 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.196 -0.137 1.895 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 3.459 -0.783 2.326 0.00 0.00 +0.110 C ATOM 36 C LIG 1 4.634 -0.470 1.371 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.835 0.997 1.264 0.00 0.00 -0.318 N ATOM 38 C LIG 1 6.044 1.313 0.605 0.00 0.00 +0.073 A ATOM 39 C LIG 1 7.076 0.342 0.478 0.00 0.00 +0.147 A ATOM 40 O LIG 1 6.993 -0.943 0.953 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 8.247 0.662 -0.185 0.00 0.00 +0.025 A ATOM 42 C LIG 1 9.449 -0.176 -0.447 0.00 0.00 +0.148 C ATOM 43 N LIG 1 10.287 0.708 -1.248 0.00 0.00 -0.281 N ATOM 44 C LIG 1 9.762 1.990 -1.320 0.00 0.00 +0.248 C ATOM 45 O LIG 1 10.267 2.990 -1.791 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 8.438 1.940 -0.690 0.00 0.00 +0.045 A ATOM 47 C LIG 1 7.496 2.936 -0.557 0.00 0.00 +0.015 A ATOM 48 C LIG 1 6.300 2.612 0.098 0.00 0.00 +0.027 A ATOM 49 C LIG 1 3.605 1.720 0.890 0.00 0.00 +0.121 C ATOM 50 C LIG 1 5.922 -1.111 1.889 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.423 1.325 1.813 0.00 0.00 +0.103 C BRANCH 43 52 ATOM 52 C LIG 1 11.667 0.360 -1.566 0.00 0.00 +0.163 C ATOM 53 C LIG 1 12.633 0.832 -0.469 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.324 0.928 0.718 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.937 1.034 -0.863 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.579 1.311 -0.132 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.487 0.829 -2.103 0.00 0.00 +0.219 C ATOM 58 O LIG 1 15.696 0.935 -2.285 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 13.545 0.380 -3.196 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.127 0.862 -2.935 0.00 0.00 +0.041 C ENDBRANCH 43 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8