REMARK Name = BDB044453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.212 -0.384 1.310 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.576 0.270 0.625 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.154 -0.595 1.312 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.691 -1.545 1.882 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.966 0.477 0.564 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.977 1.783 1.348 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -2.313 -0.035 0.366 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -2.639 -0.733 1.030 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.133 0.417 -0.639 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -2.776 1.275 -1.447 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.494 -0.296 -0.729 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.411 0.591 -1.434 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.122 0.942 -2.338 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.219 1.452 -0.757 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.439 1.412 0.442 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.713 2.355 -1.633 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.634 3.384 -1.194 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -6.990 4.316 -0.160 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.942 4.198 -2.460 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.938 2.768 -0.677 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -4.297 -1.626 -1.472 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.480 -2.556 -1.335 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.555 -3.451 -0.259 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.651 -4.303 -0.124 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.682 -4.268 -1.060 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.620 -3.378 -2.130 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.525 -2.524 -2.267 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 2.148 -1.401 1.818 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.451 -0.702 2.286 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 3.088 0.323 3.236 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 2.206 0.647 2.973 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.450 -1.649 2.974 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 6.162 -0.909 4.667 0.00 0.00 +0.017 C ATOM 34 C LIG 1 5.720 -0.949 3.398 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 6.528 -0.346 2.297 0.00 0.00 +0.240 C ATOM 36 N LIG 1 7.023 0.901 2.576 0.00 0.00 -0.312 N ATOM 37 H LIG 1 6.759 1.342 3.448 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 6.649 -0.923 1.223 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 7.766 1.682 1.609 0.00 0.00 +0.105 C BRANCH 39 40 ATOM 40 C LIG 1 6.971 2.891 1.109 0.00 0.00 +0.022 C BRANCH 40 41 ATOM 41 C LIG 1 5.704 2.550 0.300 0.00 0.00 -0.016 C ATOM 42 C LIG 1 4.898 3.825 0.039 0.00 0.00 +0.007 C ATOM 43 C LIG 1 6.030 1.868 -1.029 0.00 0.00 +0.007 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 44 ATOM 44 C LIG 1 2.294 -2.570 0.818 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 2.577 -2.215 -0.661 0.00 0.00 -0.009 C ATOM 46 C LIG 1 2.383 -3.457 -1.546 0.00 0.00 +0.003 C ATOM 47 C LIG 1 2.501 -3.128 -3.038 0.00 0.00 +0.000 C ATOM 48 C LIG 1 3.441 -1.960 -3.333 0.00 0.00 +0.000 C ATOM 49 C LIG 1 4.542 -1.854 -2.289 0.00 0.00 +0.000 C ATOM 50 C LIG 1 3.978 -1.622 -0.884 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 1 28 TORSDOF 19