REMARK Name = BDB013798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.270 -1.558 -2.017 0.00 0.00 +0.097 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.598 -0.966 -1.615 0.00 0.00 -0.311 N ATOM 3 H LIG 1 -2.656 -0.947 -2.628 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.474 -1.595 -1.102 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -1.457 -2.151 -0.009 0.00 0.00 -0.276 OA BRANCH 2 10 ATOM 6 C LIG 1 -5.285 0.668 2.072 0.00 0.00 +0.237 C ATOM 7 N LIG 1 -5.079 0.086 0.838 0.00 0.00 -0.287 N ATOM 8 C LIG 1 -5.952 -0.011 -0.340 0.00 0.00 +0.164 C ATOM 9 C LIG 1 -4.963 -0.202 -1.496 0.00 0.00 +0.055 C ATOM 10 C LIG 1 -3.848 -1.055 -0.881 0.00 0.00 +0.092 C ATOM 11 C LIG 1 -3.774 -0.515 0.561 0.00 0.00 +0.131 C ATOM 12 O LIG 1 -4.554 0.347 3.018 0.00 0.00 -0.274 OA BRANCH 8 13 ATOM 13 C LIG 1 -6.902 -1.235 -0.307 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -6.479 -2.281 0.480 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -5.691 -2.128 1.096 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -7.887 -1.283 -1.039 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -7.065 -3.617 0.453 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -6.488 -4.421 -0.701 0.00 0.00 -0.024 A ATOM 19 C LIG 1 -5.474 -5.377 -0.503 0.00 0.00 -0.042 A ATOM 20 C LIG 1 -4.970 -6.098 -1.598 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.454 -5.875 -2.882 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.449 -4.926 -3.089 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.966 -5.721 0.874 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -5.365 -4.723 1.958 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -6.961 -4.208 -2.005 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -6.828 -4.311 1.803 0.00 0.00 +0.027 C ENDBRANCH 14 17 ENDBRANCH 8 13 BRANCH 6 27 ATOM 27 C LIG 1 -6.410 1.722 2.312 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -6.579 4.066 1.478 0.00 0.00 +0.230 C ATOM 29 N LIG 1 -6.352 2.720 1.235 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -5.677 2.552 0.501 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -7.150 4.488 2.477 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 -6.064 4.998 0.358 0.00 0.00 +0.137 C ATOM 33 C LIG 1 -5.964 6.447 0.837 0.00 0.00 +0.034 C BRANCH 32 35 ATOM 34 C LIG 1 -8.288 5.026 -0.683 0.00 0.00 +0.101 C ATOM 35 N LIG 1 -6.849 4.856 -0.894 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 -6.545 5.581 -1.545 0.00 0.00 +0.122 HD ENDBRANCH 32 35 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 37 ATOM 37 C LIG 1 -7.832 1.177 2.711 0.00 0.00 -0.011 C ATOM 38 C LIG 1 -7.733 -0.247 3.304 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -8.449 2.061 3.831 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -8.843 1.164 1.553 0.00 0.00 +0.013 C ENDBRANCH 27 37 ENDBRANCH 6 27 ENDBRANCH 2 10 ENDBRANCH 1 4 BRANCH 1 41 ATOM 41 C LIG 1 0.976 -1.173 -1.224 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 2.237 -1.288 -2.082 0.00 0.00 +0.109 C BRANCH 42 43 ATOM 43 N LIG 1 3.380 -0.545 -1.522 0.00 0.00 -0.293 N ATOM 44 C LIG 1 3.392 0.834 -1.744 0.00 0.00 +0.237 C ATOM 45 O LIG 1 2.446 1.365 -2.335 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C LIG 1 4.610 1.698 -1.270 0.00 0.00 +0.167 C ATOM 47 N LIG 1 5.848 1.366 -2.018 0.00 0.00 -0.284 N ATOM 48 C LIG 1 7.024 0.846 -1.514 0.00 0.00 +0.237 C ATOM 49 O LIG 1 7.808 0.222 -2.245 0.00 0.00 -0.274 OA ATOM 50 C LIG 1 5.747 1.564 -3.461 0.00 0.00 +0.144 C ATOM 51 C LIG 1 5.271 2.959 -3.786 0.00 0.00 -0.027 A ATOM 52 C LIG 1 4.551 3.721 -2.845 0.00 0.00 -0.040 A ATOM 53 C LIG 1 4.123 5.008 -3.186 0.00 0.00 +0.004 A ATOM 54 C LIG 1 4.399 5.536 -4.447 0.00 0.00 +0.000 A ATOM 55 C LIG 1 5.107 4.780 -5.378 0.00 0.00 +0.000 A ATOM 56 C LIG 1 5.529 3.493 -5.054 0.00 0.00 +0.005 A ATOM 57 C LIG 1 4.292 3.197 -1.451 0.00 0.00 +0.067 C BRANCH 48 58 ATOM 58 C LIG 1 7.416 1.092 -0.032 0.00 0.00 +0.164 C BRANCH 58 59 ATOM 59 N LIG 1 8.053 -0.154 0.411 0.00 0.00 -0.302 N ATOM 60 H LIG 1 8.733 -0.565 -0.221 0.00 0.00 +0.150 HD ATOM 61 C LIG 1 7.626 -0.862 1.506 0.00 0.00 +0.230 C ATOM 62 O LIG 1 6.662 -0.508 2.176 0.00 0.00 -0.274 OA BRANCH 61 63 ATOM 63 C LIG 1 8.473 -2.112 1.837 0.00 0.00 +0.137 C ATOM 64 C LIG 1 8.132 -3.244 0.874 0.00 0.00 +0.034 C BRANCH 63 65 ATOM 65 N LIG 1 8.212 -2.579 3.215 0.00 0.00 -0.309 NA ATOM 66 H LIG 1 7.201 -2.531 3.372 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 8.857 -1.723 4.205 0.00 0.00 +0.101 C ENDBRANCH 63 65 ENDBRANCH 61 63 ENDBRANCH 58 59 BRANCH 58 68 ATOM 68 C LIG 1 8.383 2.309 0.159 0.00 0.00 -0.011 C ATOM 69 C LIG 1 8.799 2.434 1.646 0.00 0.00 +0.013 C ATOM 70 C LIG 1 7.687 3.629 -0.225 0.00 0.00 +0.013 C ATOM 71 C LIG 1 9.669 2.166 -0.680 0.00 0.00 +0.013 C ENDBRANCH 58 68 ENDBRANCH 48 58 ENDBRANCH 44 46 BRANCH 43 72 ATOM 72 C LIG 1 4.378 -1.284 -0.718 0.00 0.00 +0.106 C ATOM 73 C LIG 1 5.202 -2.216 -1.615 0.00 0.00 +0.033 C BRANCH 72 74 ATOM 74 C LIG 1 3.770 -1.936 0.510 0.00 0.00 +0.008 A ATOM 75 C LIG 1 3.389 -1.118 1.587 0.00 0.00 +0.128 A ATOM 76 F LIG 1 3.551 0.214 1.502 0.00 0.00 -0.205 F ATOM 77 C LIG 1 2.828 -1.645 2.748 0.00 0.00 +0.039 A ATOM 78 C LIG 1 2.637 -3.020 2.852 0.00 0.00 +0.003 A ATOM 79 C LIG 1 2.997 -3.854 1.793 0.00 0.00 +0.000 A ATOM 80 C LIG 1 3.558 -3.319 0.631 0.00 0.00 +0.008 A ENDBRANCH 72 74 ENDBRANCH 43 72 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 20