REMARK Name = BDB039691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.433 -0.883 0.023 0.00 0.00 -0.323 N ATOM 2 C LIG 1 1.423 0.014 -0.531 0.00 0.00 +0.091 C ATOM 3 C LIG 1 -0.014 -0.566 -0.731 0.00 0.00 +0.077 C ATOM 4 C LIG 1 0.455 -1.099 -2.103 0.00 0.00 +0.022 C ATOM 5 N LIG 1 -0.406 -1.599 0.248 0.00 0.00 -0.292 NA ATOM 6 C LIG 1 0.690 -2.500 0.625 0.00 0.00 +0.104 C ATOM 7 C LIG 1 1.501 0.044 -2.088 0.00 0.00 +0.025 C ATOM 8 C LIG 1 1.927 -1.732 1.116 0.00 0.00 +0.121 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 6.484 0.182 0.197 0.00 0.00 +0.125 A ATOM 10 N LIG 1 5.576 1.154 -0.084 0.00 0.00 -0.249 NA ATOM 11 C LIG 1 4.277 0.760 -0.128 0.00 0.00 +0.134 A ATOM 12 C LIG 1 3.805 -0.538 0.111 0.00 0.00 +0.048 A ATOM 13 C LIG 1 4.794 -1.496 0.373 0.00 0.00 +0.027 A ATOM 14 C LIG 1 6.143 -1.141 0.427 0.00 0.00 +0.035 A BRANCH 9 18 ATOM 15 C LIG 1 9.415 2.564 0.078 0.00 0.00 +0.128 C ATOM 16 N LIG 1 8.128 1.938 -0.043 0.00 0.00 -0.313 N ATOM 17 H LIG 1 7.289 2.499 -0.168 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 7.921 0.606 0.249 0.00 0.00 +0.262 C ATOM 19 O LIG 1 8.812 -0.183 0.540 0.00 0.00 -0.269 OA ENDBRANCH 9 18 ENDBRANCH 1 12 BRANCH 5 20 ATOM 20 C LIG 1 -1.580 -2.359 -0.209 0.00 0.00 +0.120 C BRANCH 20 21 ATOM 21 C LIG 1 -2.835 -1.516 -0.314 0.00 0.00 -0.031 A ATOM 22 C LIG 1 -3.338 -0.848 0.813 0.00 0.00 +0.032 A ATOM 23 C LIG 1 -4.495 -0.076 0.706 0.00 0.00 +0.068 A ATOM 24 C LIG 1 -5.176 0.044 -0.513 0.00 0.00 +0.088 A ATOM 25 N LIG 1 -6.344 0.814 -0.650 0.00 0.00 -0.239 NA ATOM 26 C LIG 1 -6.803 1.440 0.403 0.00 0.00 +0.174 A ATOM 27 C LIG 1 -6.124 1.366 1.764 0.00 0.00 +0.276 A ATOM 28 O LIG 1 -6.566 1.958 2.735 0.00 0.00 -0.266 OA ATOM 29 C LIG 1 -4.676 -0.624 -1.630 0.00 0.00 +0.030 A ATOM 30 N LIG 1 -4.990 0.594 1.826 0.00 0.00 -0.319 N ATOM 31 H LIG 1 -4.522 0.534 2.720 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -3.516 -1.399 -1.535 0.00 0.00 +0.007 A BRANCH 26 33 ATOM 33 C LIG 1 -8.052 2.294 0.361 0.00 0.00 +0.293 C ATOM 34 F LIG 1 -8.999 1.840 1.233 0.00 0.00 -0.199 F ATOM 35 F LIG 1 -7.789 3.584 0.725 0.00 0.00 -0.199 F ATOM 36 C LIG 1 -8.693 2.339 -1.015 0.00 0.00 +0.092 C ENDBRANCH 26 33 ENDBRANCH 20 21 ENDBRANCH 5 20 TORSDOF 5