REMARK Name = BDB041985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.724 0.063 -1.177 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -1.919 -0.236 -1.992 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -3.096 0.754 -1.807 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -3.534 0.954 -0.402 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -2.322 1.288 0.391 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -1.136 0.307 0.222 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.026 1.198 -1.746 0.00 0.00 +0.119 C BRANCH 7 14 ATOM 8 N LIG 1 5.698 0.342 0.289 0.00 0.00 -0.282 N ATOM 9 C LIG 1 5.275 1.647 0.496 0.00 0.00 +0.248 C ATOM 10 O LIG 1 5.894 2.563 1.002 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.903 1.734 -0.015 0.00 0.00 +0.042 A ATOM 12 C LIG 1 3.571 0.503 -0.576 0.00 0.00 -0.018 A ATOM 13 C LIG 1 2.323 0.309 -1.140 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.401 1.374 -1.125 0.00 0.00 -0.033 A ATOM 15 C LIG 1 1.767 2.616 -0.553 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.031 2.804 0.011 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.724 -0.437 -0.467 0.00 0.00 +0.144 C BRANCH 8 24 ATOM 18 O LIG 1 10.443 -2.338 -0.277 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 9.497 -1.606 -0.003 0.00 0.00 +0.219 C ATOM 20 N LIG 1 9.109 -0.602 -0.853 0.00 0.00 -0.255 N ATOM 21 H LIG 1 9.605 -0.582 -1.735 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 7.869 -0.006 -0.879 0.00 0.00 +0.240 C ATOM 23 O LIG 1 7.449 0.505 -1.914 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 7.093 -0.052 0.449 0.00 0.00 +0.163 C ATOM 25 C LIG 1 7.240 -1.441 1.061 0.00 0.00 +0.041 C ATOM 26 C LIG 1 8.714 -1.743 1.282 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 14 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -4.260 -0.233 0.143 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -4.687 -0.066 1.611 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -5.308 1.111 2.071 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -5.705 1.234 3.403 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -5.489 0.179 4.281 0.00 0.00 +0.123 A ATOM 32 F LIG 1 -5.869 0.297 5.560 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -4.884 -0.996 3.853 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -4.486 -1.121 2.521 0.00 0.00 +0.008 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -5.489 -0.633 -0.690 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.707 -1.986 -1.008 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -6.827 -2.371 -1.748 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -7.735 -1.408 -2.169 0.00 0.00 +0.123 A ATOM 39 F LIG 1 -8.807 -1.779 -2.881 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -7.547 -0.066 -1.865 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -6.429 0.321 -1.125 0.00 0.00 +0.008 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6