REMARK Name = BDB043694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.138 0.347 -0.633 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.133 1.238 -0.207 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.019 1.729 -1.085 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.130 0.412 0.239 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.211 -0.245 1.279 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.386 1.426 0.532 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.249 0.127 0.597 0.00 0.00 +0.147 C BRANCH 7 13 ATOM 8 N LIG 1 -4.931 -2.268 -1.541 0.00 0.00 -0.296 N ATOM 9 C LIG 1 -5.321 -1.120 -2.356 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -4.555 -1.103 -3.690 0.00 0.00 +0.031 C ATOM 11 C LIG 1 -6.825 -1.041 -2.628 0.00 0.00 +0.031 C ATOM 12 C LIG 1 -4.881 0.052 -1.460 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -3.615 -0.468 -0.770 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -3.912 -1.952 -0.647 0.00 0.00 +0.222 C ATOM 15 O LIG 1 -3.323 -2.730 0.089 0.00 0.00 -0.275 OA BRANCH 8 16 ATOM 16 C LIG 1 -5.321 -3.644 -1.828 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 -6.574 -4.096 -1.071 0.00 0.00 +0.019 C BRANCH 17 19 ATOM 18 C LIG 1 -5.502 -5.273 0.921 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -6.430 -4.162 0.452 0.00 0.00 -0.002 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 8 16 ENDBRANCH 7 13 BRANCH 7 20 ATOM 20 O LIG 1 -4.423 0.383 1.378 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -4.756 -0.484 1.677 0.00 0.00 +0.210 HD ENDBRANCH 7 20 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 -3.154 2.646 -0.019 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 -2.411 3.992 0.141 0.00 0.00 -0.009 C ATOM 24 C LIG 1 -3.213 5.128 -0.508 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -2.446 6.453 -0.494 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -1.472 6.585 0.677 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.957 5.819 1.899 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.106 4.322 1.616 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 2.087 -0.532 0.056 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.760 -0.898 0.946 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.443 -0.357 -0.118 0.00 0.00 +0.234 C ATOM 32 O LIG 1 3.900 0.335 -1.029 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 4.346 -1.106 0.884 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 N LIG 1 5.729 -0.865 0.497 0.00 0.00 -0.269 N ATOM 35 H LIG 1 5.915 -0.167 -0.215 0.00 0.00 +0.153 HD ATOM 36 C LIG 1 6.757 -1.663 0.879 0.00 0.00 +0.401 C ATOM 37 O LIG 1 6.650 -2.608 1.644 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 7.890 -1.235 0.282 0.00 0.00 -0.445 OA BRANCH 38 39 ATOM 39 C LIG 1 9.152 -1.907 0.522 0.00 0.00 +0.107 C ATOM 40 C LIG 1 9.567 -1.798 1.994 0.00 0.00 +0.055 C ATOM 41 C LIG 1 9.112 -3.362 0.043 0.00 0.00 +0.055 C ATOM 42 C LIG 1 10.172 -1.138 -0.333 0.00 0.00 +0.055 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 4.059 -0.735 2.355 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 3.919 0.746 2.634 0.00 0.00 -0.045 A ATOM 45 C LIG 1 2.669 1.289 2.970 0.00 0.00 +0.004 A ATOM 46 C LIG 1 2.528 2.658 3.204 0.00 0.00 +0.000 A ATOM 47 C LIG 1 3.636 3.498 3.113 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.885 2.968 2.795 0.00 0.00 +0.000 A ATOM 49 C LIG 1 5.027 1.599 2.560 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 0.881 -0.072 -2.086 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 0.119 -1.340 -2.321 0.00 0.00 +0.038 A ATOM 52 N LIG 1 -0.218 -2.277 -1.373 0.00 0.00 -0.348 N ATOM 53 H LIG 1 -0.022 -2.251 -0.380 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -0.931 -3.262 -1.999 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -1.054 -3.027 -3.284 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 -0.392 -1.850 -3.498 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19