REMARK Name = BDB043858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.024 -0.850 0.124 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.334 -0.270 0.097 0.00 0.00 -0.228 N ATOM 3 C LIG 1 -2.102 -0.463 1.245 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -1.590 -0.614 2.361 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -3.609 -0.783 1.037 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -4.262 -0.260 -0.169 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.684 -0.929 -0.804 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.831 0.984 -0.287 0.00 0.00 +0.231 C ATOM 9 O LIG 1 -5.661 1.167 -1.179 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -4.363 2.098 0.681 0.00 0.00 +0.145 C ATOM 11 N LIG 1 -2.880 2.072 0.814 0.00 0.00 -0.297 NA ATOM 12 H LIG 1 -2.575 2.883 1.356 0.00 0.00 +0.123 HD ATOM 13 C LIG 1 -2.170 2.064 -0.472 0.00 0.00 +0.178 C ATOM 14 C LIG 1 -1.583 0.695 -0.886 0.00 0.00 +0.236 C ATOM 15 O LIG 1 -1.225 0.527 -2.059 0.00 0.00 -0.274 OA BRANCH 5 16 ATOM 16 C LIG 1 -3.707 -2.327 1.072 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -5.129 -2.840 1.143 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -5.886 -2.666 2.308 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.199 -3.128 2.374 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.769 -3.768 1.274 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.024 -3.947 0.110 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.710 -3.485 0.041 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 10 23 ATOM 23 C LIG 1 -4.873 3.495 0.268 0.00 0.00 +0.063 C BRANCH 23 24 ATOM 24 C LIG 1 -6.179 3.864 0.941 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -6.171 4.525 2.181 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.370 4.864 2.810 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.586 4.544 2.213 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.605 3.879 0.988 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.407 3.542 0.353 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 1 2 BRANCH 1 32 ATOM 30 N LIG 1 2.337 -0.138 0.686 0.00 0.00 -0.302 N ATOM 31 H LIG 1 2.632 -1.006 0.257 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 1.039 0.274 0.470 0.00 0.00 +0.235 C ATOM 33 O LIG 1 0.723 1.459 0.592 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 3.406 0.854 0.814 0.00 0.00 +0.163 C BRANCH 34 37 ATOM 35 N LIG 1 4.528 2.449 -0.689 0.00 0.00 -0.314 N ATOM 36 H LIG 1 4.241 3.135 -0.004 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 3.907 1.213 -0.601 0.00 0.00 +0.234 C ATOM 38 O LIG 1 3.785 0.454 -1.563 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 4.921 2.957 -1.988 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 5.820 4.187 -1.882 0.00 0.00 +0.022 C BRANCH 40 42 ATOM 41 C LIG 1 7.919 5.276 -1.039 0.00 0.00 +0.007 C ATOM 42 C LIG 1 7.138 3.963 -1.117 0.00 0.00 -0.016 C ATOM 43 C LIG 1 8.008 2.881 -1.760 0.00 0.00 +0.007 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 44 ATOM 44 C LIG 1 4.553 0.384 1.719 0.00 0.00 +0.069 C BRANCH 44 45 ATOM 45 C LIG 1 5.207 -0.893 1.284 0.00 0.00 -0.020 A ATOM 46 C LIG 1 4.803 -2.228 1.620 0.00 0.00 +0.003 A ATOM 47 C LIG 1 5.674 -3.104 0.972 0.00 0.00 +0.047 A ATOM 48 C LIG 1 5.560 -4.497 1.069 0.00 0.00 +0.026 A ATOM 49 C LIG 1 4.520 -5.011 1.849 0.00 0.00 +0.002 A ATOM 50 C LIG 1 3.637 -4.163 2.511 0.00 0.00 +0.001 A ATOM 51 N LIG 1 6.583 -2.335 0.280 0.00 0.00 -0.360 N ATOM 52 H LIG 1 7.333 -2.707 -0.287 0.00 0.00 +0.165 HD ATOM 53 C LIG 1 3.765 -2.774 2.404 0.00 0.00 +0.010 A ATOM 54 C LIG 1 6.315 -1.006 0.467 0.00 0.00 +0.087 A ENDBRANCH 44 45 ENDBRANCH 34 44 ENDBRANCH 30 34 ENDBRANCH 1 32 BRANCH 1 55 ATOM 55 C LIG 1 0.365 -1.658 -1.145 0.00 0.00 +0.032 C BRANCH 55 56 ATOM 56 C LIG 1 1.041 -3.002 -0.823 0.00 0.00 +0.004 C BRANCH 56 57 ATOM 57 C LIG 1 1.248 -3.892 -2.056 0.00 0.00 +0.015 C BRANCH 57 58 ATOM 58 C LIG 1 0.112 -4.887 -2.316 0.00 0.00 +0.077 C BRANCH 58 59 ATOM 59 N LIG 1 -1.165 -4.241 -2.592 0.00 0.00 -0.330 NA ATOM 60 H LIG 1 -1.071 -3.614 -3.393 0.00 0.00 +0.118 HD ATOM 61 H LIG 1 -1.847 -4.949 -2.868 0.00 0.00 +0.118 HD ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 18