REMARK Name = BDB052493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.205 -1.295 0.516 0.00 0.00 +0.141 A ATOM 2 N LIG 1 1.904 -0.856 0.613 0.00 0.00 -0.335 N ATOM 3 H LIG 1 1.256 -0.705 -0.145 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 1.604 -0.641 1.932 0.00 0.00 +0.108 A ATOM 5 C LIG 1 2.771 -0.970 2.596 0.00 0.00 +0.180 A ATOM 6 N LIG 1 2.905 -0.898 3.936 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 1.787 -0.476 4.571 0.00 0.00 +0.130 A ATOM 8 C LIG 1 0.574 -0.127 3.967 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 -0.830 0.430 5.118 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 0.440 -0.201 2.568 0.00 0.00 +0.073 A ATOM 11 N LIG 1 3.744 -1.365 1.723 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 5.275 -2.279 -3.117 0.00 0.00 +0.120 A ATOM 13 C LIG 1 5.932 -2.304 -1.890 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.239 -1.981 -0.717 0.00 0.00 +0.015 A ATOM 15 C LIG 1 3.882 -1.624 -0.744 0.00 0.00 +0.018 A ATOM 16 C LIG 1 3.231 -1.603 -1.984 0.00 0.00 +0.015 A ATOM 17 C LIG 1 3.924 -1.927 -3.156 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 7.199 -2.942 -4.342 0.00 0.00 +0.277 C ATOM 19 O LIG 1 5.826 -2.572 -4.334 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 1 15 BRANCH 10 20 ATOM 20 N LIG 1 -0.666 0.104 1.789 0.00 0.00 -0.325 N ATOM 21 C LIG 1 -1.846 -0.772 1.938 0.00 0.00 +0.120 C ATOM 22 C LIG 1 -3.164 0.028 2.046 0.00 0.00 +0.104 C ATOM 23 N LIG 1 -3.368 0.989 0.942 0.00 0.00 -0.292 NA ATOM 24 C LIG 1 -2.126 1.751 0.651 0.00 0.00 +0.104 C ATOM 25 C LIG 1 -0.957 1.542 1.642 0.00 0.00 +0.120 C BRANCH 23 26 ATOM 26 C LIG 1 -4.500 1.882 1.251 0.00 0.00 +0.158 C BRANCH 26 27 ATOM 27 C LIG 1 -4.936 2.705 0.073 0.00 0.00 +0.124 A ATOM 28 N LIG 1 -5.415 2.178 -1.105 0.00 0.00 -0.336 N ATOM 29 C LIG 1 -5.561 0.780 -1.428 0.00 0.00 +0.150 C ATOM 30 C LIG 1 -5.713 3.218 -1.941 0.00 0.00 +0.106 A ATOM 31 C LIG 1 -5.399 4.350 -1.229 0.00 0.00 +0.130 A ATOM 32 N LIG 1 -4.920 4.025 0.012 0.00 0.00 -0.239 NA ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 10 20 TORSDOF 5